--- type: "firecrawl-provider" description: "PubChem, the U.S. National Library of Medicine's open chemistry database at NCBI, through its documented PUG REST and PUG View services: find compounds by name, synonym, brand name, CAS number, SMILES, InChI, InChIKey or molecular formula; read a compound's computed properties (formula, weights, XLogP, TPSA, hydrogen-bond counts, stereochemistry), InChI, SMILES, synonyms and cross-referenced identifiers (CAS, UNII, ChEBI, ChEMBL, DrugBank, DSSTox and more); find similar compounds, substructures and superstructures ranked by Tanimoto similarity; list a compound's bioassay results across depositors and aggregate the protein and gene targets it is active against; and list the patent publications linked to it. NCBI places no restrictions on PubChem data; cross-references are identifiers only, bioassays from depositors that restrict commercial use are excluded, and every answer carries its terms and the PubChem citation." use_when: "PubChem, the U.S. National Library of Medicine's open chemistry database at NCBI, through its documented PUG REST and PUG View services: find compounds by name, synonym, brand name, CAS number, SMILES, InChI, InChIKey or molecular formula; read a compound's computed properties (formula, weights, XLogP, TPSA, hydrogen-bond counts, stereochemistry), InChI, SMILES, synonyms and cross-referenced identifiers (CAS, UNII, ChEBI, ChEMBL, DrugBank, DSSTox and more); find similar compounds, substructures and superstructures ranked by Tanimoto similarity; list a compound's bioassay results across depositors and aggregate the protein and gene targets it is active against; and list the patent publications linked to it. NCBI places no restrictions on PubChem data; cross-references are identifiers only, bioassays from depositors that restrict commercial use are excluded, and every answer carries its terms and the PubChem citation." categories: "Life sciences" capabilities: 6 credits_per_call: 5 --- # PubChem: chemical compounds, bioassays, targets and patents on Firecrawl Alexandria PubChem, the U.S. National Library of Medicine's open chemistry database at NCBI, through its documented PUG REST and PUG View services: find compounds by name, synonym, brand name, CAS number, SMILES, InChI, InChIKey or molecular formula; read a compound's computed properties (formula, weights, XLogP, TPSA, hydrogen-bond counts, stereochemistry), InChI, SMILES, synonyms and cross-referenced identifiers (CAS, UNII, ChEBI, ChEMBL, DrugBank, DSSTox and more); find similar compounds, substructures and superstructures ranked by Tanimoto similarity; list a compound's bioassay results across depositors and aggregate the protein and gene targets it is active against; and list the patent publications linked to it. NCBI places no restrictions on PubChem data; cross-references are identifiers only, bioassays from depositors that restrict commercial use are excluded, and every answer carries its terms and the PubChem citation. - Categories: Life sciences - Category index: [Life sciences category](https://firecrawl.dev/alexandria/agents/categories/life-sciences) - Provider key: `pubchem-ncbi-nlm-nih-gov` - Access: Firecrawl credits - Cost: 5 credits per call ## More - [Human guide](https://firecrawl.dev/app/alexandria/pubchem-ncbi-nlm-nih-gov) - [OpenAPI spec](https://firecrawl.dev/alexandria/agents/providers/pubchem-ncbi-nlm-nih-gov/openapi.json) ## Capabilities - [Bioassays](https://firecrawl.dev/alexandria/agents/providers/pubchem-ncbi-nlm-nih-gov/compounds/bioassays): A compound's bioassay results in PubChem: every deposited assay outcome (active, inactive, inconclusive, unspecified, probe) with the assay, its type, target protein accession and NCBI Gene ID, activity value in µM and what it measures (IC50, Ki, EC50...), the PubMed ID and the depositor (ChEMBL, BindingDB, NCATS, DTP/NCI, IUPHAR/BPS, ToxCast and others). Filter by outcome (active by default), target accession or Gene ID, and assay type; counts give the compound's outcomes over all rows. Assays from depositors that restrict commercial use (NIAID ChemDB) are left out and counted in excluded. - [Get](https://firecrawl.dev/alexandria/agents/providers/pubchem-ncbi-nlm-nih-gov/compounds/get): One PubChem compound by CID, name or synonym, InChIKey, SMILES, InChI or compound page URL: names (title, IUPAC name), formula, molecular weight, exact and monoisotopic mass, XLogP, TPSA, complexity, charge, hydrogen-bond donors and acceptors, rotatable bonds, heavy atoms, stereocentre counts, InChI, InChIKey and SMILES; its synonyms; and its cross-references (CAS, EC, UNII, ChEBI, ChEMBL, DrugBank, DrugCentral, DSSTox, KEGG, Wikidata, NSC and other identifiers), as identifiers only, each with the sources that supplied it. - [Patents](https://firecrawl.dev/alexandria/agents/providers/pubchem-ncbi-nlm-nih-gov/compounds/patents): The patent publications PubChem links to a compound (deposited by Google Patents, SureChEMBL, IBM and WIPO PATENTSCOPE): each publication's number, office, kind code, and Google Patents and PubChem links, deduplicated across PubChem's ID formats, with counts by office. Filter by office (US, EP, WO, CN, JP...) and page through them. Publication numbers only; no patent text. - [Search](https://firecrawl.dev/alexandria/agents/providers/pubchem-ncbi-nlm-nih-gov/compounds/search): Find PubChem compounds by name or synonym (brand names, INNs, CAS numbers, ChEMBL and DrugBank IDs PubChem holds as synonyms), SMILES, InChI, InChIKey, molecular formula or CID. Each hit has its CID, name, formula, molecular weight, exact mass, XLogP, TPSA, InChIKey and SMILES. A name returns the compounds it names exactly, in PubChem's order, followed by compounds whose synonyms contain all its words; a formula returns every compound with that formula; a SMILES or InChI returns the compound with that exact structure. - [Similar](https://firecrawl.dev/alexandria/agents/providers/pubchem-ncbi-nlm-nih-gov/compounds/similar): Compounds structurally related to one compound, from PubChem's 2D structure searches: similarity (Tanimoto on PubChem's substructure fingerprint at or above a threshold), substructure (compounds containing the query) or superstructure (compounds the query contains). Similarity hits are scored here from PubChem's Fingerprint2D and sorted by score, highest first; the query compound itself is left out. Each hit has its CID, name, formula, molecular weight, InChIKey and SMILES. - [Targets](https://firecrawl.dev/alexandria/agents/providers/pubchem-ncbi-nlm-nih-gov/compounds/targets): The protein and gene targets a compound is active against in PubChem bioassays, aggregated from its active results: each target's accession (UniProt, RefSeq, GenBank or PDB chain), NCBI Gene ID, gene symbol and name, protein name, organism, how many assays and rows found it active, the most potent deposited value (IC50, Ki, Kd, EC50...) with its assay, and PubMed IDs. Most active assays first. Results from depositors that restrict commercial use are left out. ## 1. Choose this provider when PubChem, the U.S. National Library of Medicine's open chemistry database at NCBI, through its documented PUG REST and PUG View services: find compounds by name, synonym, brand name, CAS number, SMILES, InChI, InChIKey or molecular formula; read a compound's computed properties (formula, weights, XLogP, TPSA, hydrogen-bond counts, stereochemistry), InChI, SMILES, synonyms and cross-referenced identifiers (CAS, UNII, ChEBI, ChEMBL, DrugBank, DSSTox and more); find similar compounds, substructures and superstructures ranked by Tanimoto similarity; list a compound's bioassay results across depositors and aggregate the protein and gene targets it is active against; and list the patent publications linked to it. NCBI places no restrictions on PubChem data; cross-references are identifiers only, bioassays from depositors that restrict commercial use are excluded, and every answer carries its terms and the PubChem citation. ## 2. Minimal request Call `POST https://api.firecrawl.dev/v2/scrape` with `{ alexandria: { provider, capability, options } }`. For a batch, send `{ alexandria: [...] }` with up to 10 calls. ```json { "provider": "pubchem-ncbi-nlm-nih-gov", "capability": "compounds/bioassays", "options": { "cid": 5291, "target": "P00519" } } ``` ## 3. Add provider options Use only the options needed for the task: - `assay_type` (string): Keep rows from assays of this type. Example: `confirmatory` - `cid` (number): A PubChem CID, instead of compound. Pass exactly one of compound or cid. Example: `10` - `compound` (string): The compound: a CID ("5291", "CID 5291"), a name or synonym PubChem knows exactly ("imatinib", "Ozempic", a CAS number "152459-95-5", "CHEMBL941"), an InChIKey, a SMILES, an InChI, or a pubchem.ncbi.nlm.nih.gov/compound/ URL. A name naming several compounds takes PubChem's first and warns with the others. Example: `` - `kind` (string): How to read compound; auto guesses from its shape. Set smiles for short SMILES that read as formulas or names ("CO"). Example: `auto` - `limit` (number): Rows per page. Example: `25` - `offset` (number): Rows to skip, from next_offset. Example: `0` - `outcome` (string): Keep rows with this outcome. Example: `active` - `target` (string): Keep rows against this target: a protein accession (UniProt "P00519", RefSeq "NP_005148", GenBank, PDB chain "1IEP_A") or an NCBI Gene ID ("25", "GeneID:25"). Gene symbols are not accepted; look up the Gene ID in gene-ncbi-nlm-nih-gov. Example: `` ## 4. Request through your preferred interface ### JavaScript ```javascript const result = await firecrawl.scrape({ alexandria: { provider: "pubchem-ncbi-nlm-nih-gov", capability: "compounds/bioassays", options: { cid: 5291, target: "P00519", }, }, }); ``` ### Python ```python result = firecrawl.scrape_alexandria({ "provider": "pubchem-ncbi-nlm-nih-gov", "capability": "compounds/bioassays", "options": { "cid": 5291, "target": "P00519" } }) ``` ### cURL ```sh curl https://api.firecrawl.dev/v2/scrape \ -H "Authorization: Bearer $FIRECRAWL_API_KEY" \ -H "Content-Type: application/json" \ -d '{ "alexandria": { "provider": "pubchem-ncbi-nlm-nih-gov", "capability": "compounds/bioassays", "options": { "cid": 5291, "target": "P00519" } } }' ``` ### CLI ```sh firecrawl scrape 'pubchem-ncbi-nlm-nih-gov/compounds/bioassays' \ --options '{"cid":5291,"target":"P00519"}' ``` ### MCP Call the FCX MCP retrieve tool with this object: ```json { "provider": "pubchem-ncbi-nlm-nih-gov", "capability": "compounds/bioassays", "options": { "cid": 5291, "target": "P00519" } } ``` Ask for only the returned fields needed by the task. ## 5. Full request shape ```json { "provider": "pubchem-ncbi-nlm-nih-gov", "capability": "compounds/bioassays", "options": { "cid": 5291, "target": "P00519" } } ``` ## 6. Response data The response includes `success`, `provider`, `capability`, `creditsCost` and `data`. This example shows the provider payload in `data`: ```json { "compound": { "cid": 5291, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/5291", "title": "Imatinib" }, "counts": { "active": 1028, "assays": 4661, "inactive": 1013, "inconclusive": 166, "probe": 0, "rows": 5467, "unspecified": 3260 }, "excluded": { "aids": [ 2061329 ], "reason": "Depositor restricts commercial use: NIAID ChemDB (\"cannot be sold and is only to be used for research purposes\")", "rows": 1 }, "filters": { "assay_type": null, "outcome": "active", "target": "P00519" }, "license": { "attribution": "Data from PubChem, National Center for Biotechnology Information, U.S. National Library of Medicine. Cite: Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025;53(D1):D1516-D1525. doi:10.1093/nar/gkae1059", "name": "NCBI data policy: no NCBI restrictions; depositors' terms apply", "terms": "Bioassay results are deposited in PubChem by the depositor named on each row, whose terms apply (ChEMBL CC BY-SA 3.0, BindingDB CC BY 3.0, IUPHAR/BPS Guide to PHARMACOLOGY ODbL, NCATS and Molecular Libraries screening centres, EPA ToxCast, DTP/NCI). Assays from depositors that restrict commercial use are excluded: NIAID ChemDB (\"cannot be sold and is only to be used for research purposes\").", "url": "https://www.ncbi.nlm.nih.gov/home/about/policies/" }, "limit": 25, "matched_on": "cid", "next_offset": 25, "observed_at_ms": 1793396964039, "offset": 0, "results": [ { "activity_name": "IC50", "activity_value_um": 0.038, "aid": 228823, "assay_name": "Inhibition of v-Abl tyrosine kinase.", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/228823", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": null, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 0.04, "aid": 228828, "assay_name": "Inhibition of Abl tyrosine kinase", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/228828", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 12951113, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 0.038, "aid": 254706, "assay_name": "Inhibitory concentration against v-Abl tyrosine kinase", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/254706", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 16220969, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.0022, "aid": 256665, "assay_name": "Average Binding Constant for ABL1; NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256665", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "Kd", "activity_value_um": 0.024, "aid": 256666, "assay_name": "Average Binding Constant for ABL1(Q252H); NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256666", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "Kd", "activity_value_um": 0.11, "aid": 256667, "assay_name": "Average Binding Constant for ABL1(E255K); NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256667", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "Kd", "activity_value_um": 0.062, "aid": 256668, "assay_name": "Average Binding Constant for ABL1(H396P); NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256668", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "Kd", "activity_value_um": 0.014, "aid": 256669, "assay_name": "Average Binding Constant for ABL1(M351T); NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256669", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "Kd", "activity_value_um": 6.2, "aid": 256670, "assay_name": "Average Binding Constant for ABL1(T315I); NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256670", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "Kd", "activity_value_um": 0.044, "aid": 256671, "assay_name": "Average Binding Constant for ABL1(Y253F); NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256671", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "IC50", "activity_value_um": 0.04, "aid": 291752, "assay_name": "Inhibition of c-Abl", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/291752", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 17572088, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 0.47, "aid": 295287, "assay_name": "Inhibition of human Abl kinase expressed in Sf9 cells", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/295287", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 17376680, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Ki", "activity_value_um": 0.013, "aid": 317426, "assay_name": "Inhibition of human recombinant Abl", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/317426", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18078752, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "IC50", "activity_value_um": 0.11, "aid": 343646, "assay_name": "Inhibition of Abl", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/343646", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18554909, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Ki", "activity_value_um": 0.013, "aid": 370599, "assay_name": "Inhibition of human recombinant Abl by filter-binding assay", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/370599", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18342402, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 0.098, "aid": 407645, "assay_name": "Inhibition of Abl by TR-FRET assay", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/407645", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18447379, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 1.1, "aid": 414721, "assay_name": "Inhibition of wild-type c-Abl by liquid scintillation counting", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/414721", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 19301902, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.035, "aid": 435146, "assay_name": "Binding constant for ABL1(H396P) kinase domain", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/435146", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18183025, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.0085, "aid": 435514, "assay_name": "Binding constant for ABL1(M351T) kinase domain", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/435514", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18183025, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.021, "aid": 435515, "assay_name": "Binding constant for ABL1(Q252H) kinase domain", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/435515", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18183025, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.077, "aid": 435644, "assay_name": "Binding constant for ABL1(E255K) kinase domain", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/435644", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18183025, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.012, "aid": 435775, "assay_name": "Binding constant for ABL1 kinase domain", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/435775", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18183025, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.044, "aid": 435776, "assay_name": "Binding constant for ABL1(Y253F) kinase domain", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/435776", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18183025, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 0.658, "aid": 463625, "assay_name": "Inhibition of wild type Abl", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/463625", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 20166671, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 0.0011, "aid": 463630, "assay_name": "Inhibition of wild type Bcr-Abl", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/463630", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 20166671, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 } ], "total": 195 } ``` ## API reference-derived contract The following capability contract is generated from the same normalized Alexandria API reference exposed in the API spec. ### Bioassays - Capability: `compounds/bioassays` - Description: A compound's bioassay results in PubChem: every deposited assay outcome (active, inactive, inconclusive, unspecified, probe) with the assay, its type, target protein accession and NCBI Gene ID, activity value in µM and what it measures (IC50, Ki, EC50...), the PubMed ID and the depositor (ChEMBL, BindingDB, NCATS, DTP/NCI, IUPHAR/BPS, ToxCast and others). Filter by outcome (active by default), target accession or Gene ID, and assay type; counts give the compound's outcomes over all rows. Assays from depositors that restrict commercial use (NIAID ChemDB) are left out and counted in excluded. - Instructions: Which assays a compound was tested in and what they found, across all PubChem depositors including high-throughput screens ChEMBL does not curate; filter by target for one protein's results. For curated, standardised potencies (pChEMBL) and mechanisms use ebi-ac-uk (ChEMBL); for the targets a compound hits, aggregated, use targets. A compound with no bioassay data answers with zero counts; unknown compounds are not_found. - Cost: 5 credits per call - Capability file: [Bioassays](https://firecrawl.dev/alexandria/agents/providers/pubchem-ncbi-nlm-nih-gov/compounds/bioassays) Accepted options: - `assay_type` (string): Keep rows from assays of this type. Example: `confirmatory` - `cid` (number): A PubChem CID, instead of compound. Pass exactly one of compound or cid. Example: `10` - `compound` (string): The compound: a CID ("5291", "CID 5291"), a name or synonym PubChem knows exactly ("imatinib", "Ozempic", a CAS number "152459-95-5", "CHEMBL941"), an InChIKey, a SMILES, an InChI, or a pubchem.ncbi.nlm.nih.gov/compound/ URL. A name naming several compounds takes PubChem's first and warns with the others. Example: `` - `kind` (string): How to read compound; auto guesses from its shape. Set smiles for short SMILES that read as formulas or names ("CO"). Example: `auto` - `limit` (number): Rows per page. Example: `25` - `offset` (number): Rows to skip, from next_offset. Example: `0` - `outcome` (string): Keep rows with this outcome. Example: `active` - `target` (string): Keep rows against this target: a protein accession (UniProt "P00519", RefSeq "NP_005148", GenBank, PDB chain "1IEP_A") or an NCBI Gene ID ("25", "GeneID:25"). Gene symbols are not accepted; look up the Gene ID in gene-ncbi-nlm-nih-gov. Example: `` Response schema example: ```json { "compound": { "cid": 5291, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/5291", "title": "Imatinib" }, "counts": { "active": 1028, "assays": 4661, "inactive": 1013, "inconclusive": 166, "probe": 0, "rows": 5467, "unspecified": 3260 }, "excluded": { "aids": [ 2061329 ], "reason": "Depositor restricts commercial use: NIAID ChemDB (\"cannot be sold and is only to be used for research purposes\")", "rows": 1 }, "filters": { "assay_type": null, "outcome": "active", "target": "P00519" }, "license": { "attribution": "Data from PubChem, National Center for Biotechnology Information, U.S. National Library of Medicine. Cite: Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025;53(D1):D1516-D1525. doi:10.1093/nar/gkae1059", "name": "NCBI data policy: no NCBI restrictions; depositors' terms apply", "terms": "Bioassay results are deposited in PubChem by the depositor named on each row, whose terms apply (ChEMBL CC BY-SA 3.0, BindingDB CC BY 3.0, IUPHAR/BPS Guide to PHARMACOLOGY ODbL, NCATS and Molecular Libraries screening centres, EPA ToxCast, DTP/NCI). Assays from depositors that restrict commercial use are excluded: NIAID ChemDB (\"cannot be sold and is only to be used for research purposes\").", "url": "https://www.ncbi.nlm.nih.gov/home/about/policies/" }, "limit": 25, "matched_on": "cid", "next_offset": 25, "observed_at_ms": 1793396964039, "offset": 0, "results": [ { "activity_name": "IC50", "activity_value_um": 0.038, "aid": 228823, "assay_name": "Inhibition of v-Abl tyrosine kinase.", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/228823", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": null, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 0.04, "aid": 228828, "assay_name": "Inhibition of Abl tyrosine kinase", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/228828", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 12951113, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 0.038, "aid": 254706, "assay_name": "Inhibitory concentration against v-Abl tyrosine kinase", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/254706", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 16220969, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.0022, "aid": 256665, "assay_name": "Average Binding Constant for ABL1; NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256665", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "Kd", "activity_value_um": 0.024, "aid": 256666, "assay_name": "Average Binding Constant for ABL1(Q252H); NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256666", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "Kd", "activity_value_um": 0.11, "aid": 256667, "assay_name": "Average Binding Constant for ABL1(E255K); NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256667", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "Kd", "activity_value_um": 0.062, "aid": 256668, "assay_name": "Average Binding Constant for ABL1(H396P); NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256668", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "Kd", "activity_value_um": 0.014, "aid": 256669, "assay_name": "Average Binding Constant for ABL1(M351T); NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256669", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "Kd", "activity_value_um": 6.2, "aid": 256670, "assay_name": "Average Binding Constant for ABL1(T315I); NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256670", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "Kd", "activity_value_um": 0.044, "aid": 256671, "assay_name": "Average Binding Constant for ABL1(Y253F); NA=Not Active at 10 uM", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/256671", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 15711537, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "IC50", "activity_value_um": 0.04, "aid": 291752, "assay_name": "Inhibition of c-Abl", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/291752", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 17572088, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 0.47, "aid": 295287, "assay_name": "Inhibition of human Abl kinase expressed in Sf9 cells", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/295287", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 17376680, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Ki", "activity_value_um": 0.013, "aid": 317426, "assay_name": "Inhibition of human recombinant Abl", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/317426", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18078752, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": null }, { "activity_name": "IC50", "activity_value_um": 0.11, "aid": 343646, "assay_name": "Inhibition of Abl", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/343646", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18554909, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Ki", "activity_value_um": 0.013, "aid": 370599, "assay_name": "Inhibition of human recombinant Abl by filter-binding assay", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/370599", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18342402, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 0.098, "aid": 407645, "assay_name": "Inhibition of Abl by TR-FRET assay", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/407645", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18447379, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 1.1, "aid": 414721, "assay_name": "Inhibition of wild-type c-Abl by liquid scintillation counting", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/414721", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 19301902, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.035, "aid": 435146, "assay_name": "Binding constant for ABL1(H396P) kinase domain", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/435146", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18183025, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.0085, "aid": 435514, "assay_name": "Binding constant for ABL1(M351T) kinase domain", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/435514", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18183025, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.021, "aid": 435515, "assay_name": "Binding constant for ABL1(Q252H) kinase domain", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/435515", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18183025, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.077, "aid": 435644, "assay_name": "Binding constant for ABL1(E255K) kinase domain", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/435644", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18183025, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.012, "aid": 435775, "assay_name": "Binding constant for ABL1 kinase domain", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/435775", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18183025, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "Kd", "activity_value_um": 0.044, "aid": 435776, "assay_name": "Binding constant for ABL1(Y253F) kinase domain", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/435776", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 18183025, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 0.658, "aid": 463625, "assay_name": "Inhibition of wild type Abl", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/463625", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 20166671, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 }, { "activity_name": "IC50", "activity_value_um": 0.0011, "aid": 463630, "assay_name": "Inhibition of wild type Bcr-Abl", "assay_type": "confirmatory", "assay_url": "https://pubchem.ncbi.nlm.nih.gov/bioassay/463630", "depositor": "ChEMBL", "outcome": "active", "panel_member_id": null, "pmid": 20166671, "sid": 103245522, "target_accession": "P00519", "target_accession_type": "uniprot", "target_gene_id": 25 } ], "total": 195 } ``` ### Get - Capability: `compounds/get` - Description: One PubChem compound by CID, name or synonym, InChIKey, SMILES, InChI or compound page URL: names (title, IUPAC name), formula, molecular weight, exact and monoisotopic mass, XLogP, TPSA, complexity, charge, hydrogen-bond donors and acceptors, rotatable bonds, heavy atoms, stereocentre counts, InChI, InChIKey and SMILES; its synonyms; and its cross-references (CAS, EC, UNII, ChEBI, ChEMBL, DrugBank, DrugCentral, DSSTox, KEGG, Wikidata, NSC and other identifiers), as identifiers only, each with the sources that supplied it. - Instructions: Read a compound's identity and computed properties once you have a CID, name or structure, or to map between CAS, ChEMBL, DrugBank, UNII and ChEBI identifiers. A ChEMBL ID from cross_references feeds ebi-ac-uk (ChEMBL) for mechanisms and indications. A name PubChem maps to several compounds answers about the first, with the others in a several_compounds warning. Unknown CIDs, names and structures are not_found. - Cost: 5 credits per call - Capability file: [Get](https://firecrawl.dev/alexandria/agents/providers/pubchem-ncbi-nlm-nih-gov/compounds/get) Accepted options: - `cid` (number): A PubChem CID, instead of compound. Pass exactly one of compound or cid. Example: `10` - `compound` (string): The compound: a CID ("5291", "CID 5291"), a name or synonym PubChem knows exactly ("imatinib", "Ozempic", a CAS number "152459-95-5", "CHEMBL941"), an InChIKey, a SMILES, an InChI, or a pubchem.ncbi.nlm.nih.gov/compound/ URL. A name naming several compounds takes PubChem's first and warns with the others. Example: `` - `kind` (string): How to read compound; auto guesses from its shape. Set smiles for short SMILES that read as formulas or names ("CO"). Example: `auto` - `synonyms_limit` (number): Synonyms to return; synonyms.total counts them all. Example: `20` - `url` (string): A PubChem compound page, https://pubchem.ncbi.nlm.nih.gov/compound/5291 or /compound/Imatinib, instead of compound. Pattern: ^https?://. Example: `` Response schema example: ```json { "atom_stereo_count": 0, "bond_stereo_count": 0, "charge": 0, "cid": 5291, "complexity": 706, "connectivity_smiles": "CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5", "covalent_unit_count": 1, "cross_references": [ { "id": "152459-95-5", "sources": [ "CAS Common Chemistry", "ChemIDplus", "DTP/NCI", "DrugBank", "EPA DSSTox", "European Chemicals Agency (ECHA)", "FDA Global Substance Registration System (GSRS)", "Human Metabolome Database (HMDB)" ], "type": "CAS", "url": "https://commonchemistry.cas.org/detail?cas_rn=152459-95-5" }, { "id": "604-855-6", "sources": [ "European Chemicals Agency (ECHA)" ], "type": "European Community (EC) Number", "url": "https://chem.echa.europa.eu/100.122.739" }, { "id": "BKJ8M8G5HI", "sources": [ "FDA Global Substance Registration System (GSRS)" ], "type": "UNII", "url": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BKJ8M8G5HI" }, { "id": "553065", "sources": [ "NIAID ChemDB" ], "type": "AIDS Number", "url": "https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=553065" }, { "id": "CHEBI:45783", "sources": [ "ChEBI" ], "type": "ChEBI ID", "url": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45783" }, { "id": "CHEMBL941", "sources": [ "ChEMBL", "Open Targets" ], "type": "ChEMBL ID", "url": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL941" }, { "id": "CNP0349372.0", "sources": [ "COlleCtion of Open Natural prodUcTs (COCONUT)" ], "type": "COCONUT ID", "url": "https://coconut.naturalproducts.net/compounds/CNP0349372.0" }, { "id": "DB00619", "sources": [ "DrugBank" ], "type": "DrugBank ID", "url": "https://go.drugbank.com/drugs/DB00619" }, { "id": "1423", "sources": [ "DrugCentral" ], "type": "DrugCentral", "url": "https://drugcentral.org/drugcard/1423" }, { "id": "DTXSID3037125", "sources": [ "EPA DSSTox" ], "type": "DSSTox Substance ID", "url": "https://comptox.epa.gov/dashboard/DTXSID3037125" }, { "id": "HMDB0014757", "sources": [ "Human Metabolome Database (HMDB)" ], "type": "HMDB ID", "url": "https://hmdb.ca/metabolites/HMDB0014757" }, { "id": "IMATINIB", "sources": [ "European Medicines Agency (EMA)", "FDA Global Substance Registration System (GSRS)" ], "type": "International Nonproprietary Names (INN)", "url": null }, { "id": "D08066", "sources": [ "KEGG" ], "type": "KEGG ID", "url": "https://www.kegg.jp/entry/D08066" }, { "id": "42946", "sources": [ "Metabolomics Workbench" ], "type": "Metabolomics Workbench ID", "url": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42946" }, { "id": "C62035", "sources": [ "NCI Thesaurus (NCIt)" ], "type": "NCI Thesaurus Code", "url": "https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C62035" }, { "id": "J1.337.143A", "sources": [ "Japan Chemical Substance Dictionary (Nikkaji)" ], "type": "Nikkaji Number", "url": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.337.143A" }, { "id": "NSC759854", "sources": [ "DTP/NCI" ], "type": "NSC Number", "url": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=759854" }, { "id": "NSC743414", "sources": [ "DTP/NCI" ], "type": "NSC Number", "url": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=743414" }, { "id": "NSC800772", "sources": [ "DTP/NCI" ], "type": "NSC Number", "url": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=800772" }, { "id": "PD001319", "sources": [ "Probes & Drugs portal" ], "type": "PD ID", "url": "https://www.probes-drugs.org/compound/PD001319" }, { "id": "PA10804", "sources": [ "ClinPGx" ], "type": "PharmGKB ID", "url": "https://www.clinpgx.org/chemical/PA10804" }, { "id": "VLU17BQBSGWU", "sources": [ "Pharos" ], "type": "Pharos Ligand ID", "url": "https://pharos.nih.gov/ligands/VLU17BQBSGWU" }, { "id": "282388", "sources": [ "NLM RxNorm Terminology" ], "type": "RXCUI", "url": "https://rxnav.nlm.nih.gov/id/rxnorm/282388" }, { "id": "Q177094", "sources": [ "Wikidata" ], "type": "Wikidata", "url": "https://www.wikidata.org/wiki/Q177094" }, { "id": "Imatinib", "sources": [ "Wikipedia" ], "type": "Wikipedia", "url": "https://en.wikipedia.org/wiki/Imatinib" } ], "defined_atom_stereo_count": 0, "defined_bond_stereo_count": 0, "exact_mass": 493.25900864, "h_bond_acceptor_count": 7, "h_bond_donor_count": 2, "heavy_atom_count": 37, "inchi": "InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)", "inchikey": "KTUFNOKKBVMGRW-UHFFFAOYSA-N", "isotope_atom_count": 0, "iupac_name": "4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide", "license": { "attribution": "Data from PubChem, National Center for Biotechnology Information, U.S. National Library of Medicine. Cite: Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025;53(D1):D1516-D1525. doi:10.1093/nar/gkae1059", "name": "NCBI data policy: no NCBI restrictions; depositors' terms apply", "terms": "Computed properties, CIDs, InChI, SMILES and synonyms are PubChem data. cross_references are identifiers only, each with the PubChem sources that supplied it; no annotation text from PubChem's depositors is copied, and each linked record keeps its own source's terms (DrugBank and CAS Common Chemistry are CC BY-NC 4.0; KEGG and HMDB restrict commercial use).", "url": "https://www.ncbi.nlm.nih.gov/home/about/policies/" }, "matched_on": "cid", "molecular_formula": "C29H31N7O", "molecular_weight": 493.6, "monoisotopic_mass": 493.25900864, "observed_at_ms": 1793396944535, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/5291", "rotatable_bond_count": 7, "smiles": "CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5", "synonyms": { "items": [ "Imatinib", "152459-95-5", "Glamox", "N-(4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide", "Imatinibum", "BKJ8M8G5HI", "4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide", "NSC-743414", "NSC-759854", "N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide", "DTXSID3037125", "CHEBI:45783", "Benzamide, 4-((4-methyl)-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-", "alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide", "4-((4-Methyl-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide", "RefChem:76", "DTXCID1017125", "L01XE01", "Imatinib (STI571)", "Imatinib free base" ], "total": 166 }, "title": "Imatinib", "tpsa": 86.3, "undefined_atom_stereo_count": 0, "undefined_bond_stereo_count": 0, "xlogp": 3.5 } ``` ### Patents - Capability: `compounds/patents` - Description: The patent publications PubChem links to a compound (deposited by Google Patents, SureChEMBL, IBM and WIPO PATENTSCOPE): each publication's number, office, kind code, and Google Patents and PubChem links, deduplicated across PubChem's ID formats, with counts by office. Filter by office (US, EP, WO, CN, JP...) and page through them. Publication numbers only; no patent text. - Instructions: Which patents mention a compound, how its patenting spreads across offices, or a list of publication numbers to read on Google Patents. Heavily patented drugs link tens of thousands of publications (imatinib about 89,000), so page with limit and offset or filter by country. A compound with no patent links answers with an empty list; unknown compounds are not_found. - Cost: 5 credits per call - Capability file: [Patents](https://firecrawl.dev/alexandria/agents/providers/pubchem-ncbi-nlm-nih-gov/compounds/patents) Accepted options: - `cid` (number): A PubChem CID, instead of compound. Pass exactly one of compound or cid. Example: `10` - `compound` (string): The compound: a CID ("5291", "CID 5291"), a name or synonym PubChem knows exactly ("imatinib", "Ozempic", a CAS number "152459-95-5", "CHEMBL941"), an InChIKey, a SMILES, an InChI, or a pubchem.ncbi.nlm.nih.gov/compound/ URL. A name naming several compounds takes PubChem's first and warns with the others. Example: `` - `country` (string[]): Keep publications from these offices: two-letter codes such as US, EP, WO, CN, JP, KR. Example: `[]` - `kind` (string): How to read compound; auto guesses from its shape. Set smiles for short SMILES that read as formulas or names ("CO"). Example: `auto` - `limit` (number): Publications per page. Example: `50` - `offset` (number): Publications to skip, from next_offset. Example: `0` Response schema example: ```json { "by_country": [ { "count": 3127, "country": "US" }, { "count": 1852, "country": "EP" }, { "count": 1602, "country": "WO" }, { "count": 1095, "country": "CN" }, { "count": 14, "country": "JP" }, { "count": 4, "country": "KR" }, { "count": 3, "country": "CA" }, { "count": 1, "country": "RU" }, { "count": 1, "country": "TW" } ], "compound": { "cid": 56843331, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/56843331", "title": "Semaglutide" }, "countries": [], "license": { "attribution": "Data from PubChem, National Center for Biotechnology Information, U.S. National Library of Medicine. Cite: Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025;53(D1):D1516-D1525. doi:10.1093/nar/gkae1059", "name": "NCBI data policy: no NCBI restrictions; depositors' terms apply", "terms": "Patent publication numbers are public identifiers. PubChem's compound-to-patent links are deposited by Google Patents (\"Google Patents Research Data\" by Google, based on data provided by IFI CLAIMS Patent Services and OntoChem, CC BY 4.0), SureChEMBL, IBM and WIPO PATENTSCOPE; credit them when reusing the links. No patent text is returned.", "url": "https://www.ncbi.nlm.nih.gov/home/about/policies/" }, "limit": 50, "linked_ids": 7715, "matched_on": "cid", "matching": 7699, "next_offset": 50, "observed_at_ms": 1793396974837, "offset": 0, "order": "WO, US, EP, then other offices alphabetically; within an office by publication number descending, then kind code", "patents": [ { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026193483A1", "id": "WO-2026193483-A1", "kind": "A1", "number": "2026193483", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026193483-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026193453A2", "id": "WO-2026193453-A2", "kind": "A2", "number": "2026193453", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026193453-A2" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026193447A1", "id": "WO-2026193447-A1", "kind": "A1", "number": "2026193447", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026193447-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026193423A1", "id": "WO-2026193423-A1", "kind": "A1", "number": "2026193423", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026193423-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026193405A1", "id": "WO-2026193405-A1", "kind": "A1", "number": "2026193405", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026193405-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026193326A1", "id": "WO-2026193326-A1", "kind": "A1", "number": "2026193326", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026193326-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026193082A1", "id": "WO-2026193082-A1", "kind": "A1", "number": "2026193082", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026193082-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026192965A1", "id": "WO-2026192965-A1", "kind": "A1", "number": "2026192965", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026192965-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026192792A1", "id": "WO-2026192792-A1", "kind": "A1", "number": "2026192792", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026192792-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026190789A1", "id": "WO-2026190789-A1", "kind": "A1", "number": "2026190789", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026190789-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026190697A1", "id": "WO-2026190697-A1", "kind": "A1", "number": "2026190697", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026190697-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026189966A1", "id": "WO-2026189966-A1", "kind": "A1", "number": "2026189966", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026189966-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026188281A1", "id": "WO-2026188281-A1", "kind": "A1", "number": "2026188281", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026188281-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026184228A1", "id": "WO-2026184228-A1", "kind": "A1", "number": "2026184228", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026184228-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026183357A1", "id": "WO-2026183357-A1", "kind": "A1", "number": "2026183357", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026183357-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026182788A1", "id": "WO-2026182788-A1", "kind": "A1", "number": "2026182788", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026182788-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026182776A1", "id": "WO-2026182776-A1", "kind": "A1", "number": "2026182776", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026182776-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026180945A1", "id": "WO-2026180945-A1", "kind": "A1", "number": "2026180945", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026180945-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026179762A1", "id": "WO-2026179762-A1", "kind": "A1", "number": "2026179762", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026179762-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026174215A1", "id": "WO-2026174215-A1", "kind": "A1", "number": "2026174215", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026174215-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026174203A1", "id": "WO-2026174203-A1", "kind": "A1", "number": "2026174203", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026174203-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026174160A1", "id": "WO-2026174160-A1", "kind": "A1", "number": "2026174160", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026174160-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026174139A1", "id": "WO-2026174139-A1", "kind": "A1", "number": "2026174139", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026174139-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026174116A1", "id": "WO-2026174116-A1", "kind": "A1", "number": "2026174116", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026174116-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026174088A1", "id": "WO-2026174088-A1", "kind": "A1", "number": "2026174088", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026174088-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026174072A1", "id": "WO-2026174072-A1", "kind": "A1", "number": "2026174072", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026174072-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026174071A1", "id": "WO-2026174071-A1", "kind": "A1", "number": "2026174071", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026174071-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026174035A1", "id": "WO-2026174035-A1", "kind": "A1", "number": "2026174035", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026174035-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026173827A1", "id": "WO-2026173827-A1", "kind": "A1", "number": "2026173827", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026173827-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026173634A1", "id": "WO-2026173634-A1", "kind": "A1", "number": "2026173634", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026173634-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026173576A1", "id": "WO-2026173576-A1", "kind": "A1", "number": "2026173576", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026173576-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026172370A1", "id": "WO-2026172370-A1", "kind": "A1", "number": "2026172370", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026172370-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026172258A1", "id": "WO-2026172258-A1", "kind": "A1", "number": "2026172258", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026172258-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026171635A1", "id": "WO-2026171635-A1", "kind": "A1", "number": "2026171635", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026171635-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026171614A1", "id": "WO-2026171614-A1", "kind": "A1", "number": "2026171614", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026171614-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026170284A1", "id": "WO-2026170284-A1", "kind": "A1", "number": "2026170284", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026170284-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026170283A1", "id": "WO-2026170283-A1", "kind": "A1", "number": "2026170283", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026170283-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026170042A1", "id": "WO-2026170042-A1", "kind": "A1", "number": "2026170042", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026170042-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026169966A1", "id": "WO-2026169966-A1", "kind": "A1", "number": "2026169966", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026169966-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026169677A1", "id": "WO-2026169677-A1", "kind": "A1", "number": "2026169677", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026169677-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026169648A1", "id": "WO-2026169648-A1", "kind": "A1", "number": "2026169648", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026169648-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026169637A1", "id": "WO-2026169637-A1", "kind": "A1", "number": "2026169637", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026169637-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026169595A1", "id": "WO-2026169595-A1", "kind": "A1", "number": "2026169595", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026169595-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026169210A1", "id": "WO-2026169210-A1", "kind": "A1", "number": "2026169210", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026169210-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026167636A2", "id": "WO-2026167636-A2", "kind": "A2", "number": "2026167636", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026167636-A2" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026167526A1", "id": "WO-2026167526-A1", "kind": "A1", "number": "2026167526", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026167526-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026166950A1", "id": "WO-2026166950-A1", "kind": "A1", "number": "2026166950", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026166950-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026166948A1", "id": "WO-2026166948-A1", "kind": "A1", "number": "2026166948", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026166948-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026166947A1", "id": "WO-2026166947-A1", "kind": "A1", "number": "2026166947", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026166947-A1" }, { "country": "WO", "google_patents_url": "https://patents.google.com/patent/WO2026156091A1", "id": "WO-2026156091-A1", "kind": "A1", "number": "2026156091", "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/patent/WO-2026156091-A1" } ], "total": 7699 } ``` ### Search - Capability: `compounds/search` - Description: Find PubChem compounds by name or synonym (brand names, INNs, CAS numbers, ChEMBL and DrugBank IDs PubChem holds as synonyms), SMILES, InChI, InChIKey, molecular formula or CID. Each hit has its CID, name, formula, molecular weight, exact mass, XLogP, TPSA, InChIKey and SMILES. A name returns the compounds it names exactly, in PubChem's order, followed by compounds whose synonyms contain all its words; a formula returns every compound with that formula; a SMILES or InChI returns the compound with that exact structure. - Instructions: Start here to turn a drug, chemical or structure into a PubChem CID for get, similar, bioassays, targets and patents. Unknown names and structures, and formulas PubChem has no compound for, return an empty list; a SMILES or InChI PubChem cannot read is invalid_input. For ChEMBL IDs, max phase, mechanisms of action and indications use ebi-ac-uk (ChEMBL) instead; for structurally similar compounds use similar. - Cost: 5 credits per call - Capability file: [Search](https://firecrawl.dev/alexandria/agents/providers/pubchem-ncbi-nlm-nih-gov/compounds/search) Accepted options: - `kind` (string): How to read query; auto guesses from its shape (a formula is Hill order with counts, "CO" reads as a formula, so set smiles for methanol written that way). Example: `auto` - `limit` (number): Compounds per page. Example: `10` - `offset` (number): Compounds to skip, from next_offset. Example: `0` - `query` (string, required): A name or synonym ("Ozempic", "aspirin", "152459-95-5"), SMILES ("CC(=O)OC1=CC=CC=C1C(=O)O"), InChI, InChIKey, molecular formula in Hill order ("C9H8O4") or CID. Example: `` Response schema example: ```json { "kind": "name", "license": { "attribution": "Data from PubChem, National Center for Biotechnology Information, U.S. National Library of Medicine. Cite: Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025;53(D1):D1516-D1525. doi:10.1093/nar/gkae1059", "name": "NCBI data policy: no NCBI restrictions; depositors' terms apply", "terms": "Computed properties, CIDs, InChI, SMILES and synonyms are PubChem data. cross_references are identifiers only, each with the PubChem sources that supplied it; no annotation text from PubChem's depositors is copied, and each linked record keeps its own source's terms (DrugBank and CAS Common Chemistry are CC BY-NC 4.0; KEGG and HMDB restrict commercial use).", "url": "https://www.ncbi.nlm.nih.gov/home/about/policies/" }, "limit": 10, "next_offset": null, "observed_at_ms": 1793396935769, "offset": 0, "query": "Ozempic", "results": [ { "cid": 56843331, "exact_mass": 4112.1187318, "inchikey": "DLSWIYLPEUIQAV-CCUURXOWSA-N", "matched_on": "name", "molecular_formula": "C187H291N45O59", "molecular_weight": 4114, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/56843331", "smiles": "CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC6=CN=CN6)N", "title": "Semaglutide", "tpsa": 1650, "xlogp": -5.8 } ], "total": 1 } ``` ### Similar - Capability: `compounds/similar` - Description: Compounds structurally related to one compound, from PubChem's 2D structure searches: similarity (Tanimoto on PubChem's substructure fingerprint at or above a threshold), substructure (compounds containing the query) or superstructure (compounds the query contains). Similarity hits are scored here from PubChem's Fingerprint2D and sorted by score, highest first; the query compound itself is left out. Each hit has its CID, name, formula, molecular weight, InChIKey and SMILES. - Instructions: Find analogues, derivatives, salts-free relatives or scaffold matches of a known compound. Takes a CID, name, InChIKey, SMILES or InChI; a structure PubChem does not hold is searched by its SMILES or InChI, unscored. Each search asks PubChem for at most 3,000 hits and ranks among those (imatinib has 2,943 at the default threshold 90); capped says when that limit was reached, so raise threshold for an exhaustive ranking. For bioactivity-ranked analogues use ebi-ac-uk (ChEMBL) list_activities. - Cost: 5 credits per call - Capability file: [Similar](https://firecrawl.dev/alexandria/agents/providers/pubchem-ncbi-nlm-nih-gov/compounds/similar) Accepted options: - `cid` (number): A PubChem CID, instead of compound. Pass exactly one of compound or cid. Example: `10` - `compound` (string): The compound: a CID ("5291", "CID 5291"), a name or synonym PubChem knows exactly ("imatinib", "Ozempic", a CAS number "152459-95-5", "CHEMBL941"), an InChIKey, a SMILES, an InChI, or a pubchem.ncbi.nlm.nih.gov/compound/ URL. A name naming several compounds takes PubChem's first and warns with the others. Example: `` - `kind` (string): How to read compound; auto guesses from its shape. Set smiles for short SMILES that read as formulas or names ("CO"). Example: `auto` - `limit` (number): Hits to return. Example: `20` - `mode` (string): similarity: Tanimoto at or above threshold; substructure: compounds containing the query; superstructure: compounds contained in the query. Example: `similarity` - `threshold` (number): Minimum Tanimoto similarity in percent, similarity mode only. Example: `90` Response schema example: ```json { "capped": false, "hits": 523, "license": { "attribution": "Data from PubChem, National Center for Biotechnology Information, U.S. National Library of Medicine. Cite: Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025;53(D1):D1516-D1525. doi:10.1093/nar/gkae1059", "name": "NCBI data policy: no NCBI restrictions; depositors' terms apply", "terms": "Computed properties, CIDs, InChI, SMILES and synonyms are PubChem data. cross_references are identifiers only, each with the PubChem sources that supplied it; no annotation text from PubChem's depositors is copied, and each linked record keeps its own source's terms (DrugBank and CAS Common Chemistry are CC BY-NC 4.0; KEGG and HMDB restrict commercial use).", "url": "https://www.ncbi.nlm.nih.gov/home/about/policies/" }, "limit": 10, "mode": "similarity", "observed_at_ms": 1793396957223, "query": { "cid": 5291, "kind": "name", "text": "imatinib", "title": "Imatinib" }, "results": [ { "cid": 10435761, "inchikey": "KTUFNOKKBVMGRW-JVVVGQRLSA-N", "molecular_formula": "C29H31N7O", "molecular_weight": 492.6, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/10435761", "smiles": "CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)[11CH3])NC4=NC=CC(=N4)C5=CN=CC=C5", "tanimoto": 1, "title": "4-[(4-(111C)methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide" }, { "cid": 15602823, "inchikey": "KTUFNOKKBVMGRW-LWSDDGEFSA-N", "molecular_formula": "C29H31N7O", "molecular_weight": 495.6, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/15602823", "smiles": "CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)N[14C]4=NC=CC(=N4)C5=CN=CC=C5", "tanimoto": 1, "title": "4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-yl(214C)pyrimidin-2-yl)amino]phenyl]benzamide" }, { "cid": 20772033, "inchikey": "BYMYDYHSVGWQTQ-UHFFFAOYSA-N", "molecular_formula": "C29H31N7O", "molecular_weight": 493.6, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/20772033", "smiles": "CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CC=NC=C5", "tanimoto": 1, "title": "4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide" }, { "cid": 25207785, "inchikey": "KTUFNOKKBVMGRW-ZSJDYOACSA-N", "molecular_formula": "C29H31N7O", "molecular_weight": 495.6, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/25207785", "smiles": "[2H]N(C1=CC(=C(C=C1)C)N([2H])C2=NC=CC(=N2)C3=CN=CC=C3)C(=O)C4=CC=C(C=C4)CN5CCN(CC5)C", "tanimoto": 1, "title": "4-[(4-Methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl](~2~H)amino}phenyl)(N-~2~H)benzamide" }, { "cid": 25235678, "inchikey": "KTUFNOKKBVMGRW-COHGGDLKSA-N", "molecular_formula": "C29H31N7O", "molecular_weight": 499.6, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/25235678", "smiles": "[2H]C1=C(C(=C(C(=C1C([2H])([2H])[2H])NC2=NC=CC(=N2)C3=CN=CC=C3)[2H])NC(=O)C4=CC=C(C=C4)CN5CCN(CC5)C)[2H]", "tanimoto": 1, "title": "4-[(4-methylpiperazin-1-yl)methyl]-N-[2,3,6-trideuterio-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)phenyl]benzamide" }, { "cid": 25235725, "inchikey": "KTUFNOKKBVMGRW-JPKRMRLYSA-N", "molecular_formula": "C29H31N7O", "molecular_weight": 497.6, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/25235725", "smiles": "[2H]C1=C(C(=C(N=C1[2H])[2H])C2=NC(=NC=C2)NC3=C(C=CC(=C3)NC(=O)C4=CC=C(C=C4)CN5CCN(CC5)C)C)[2H]", "tanimoto": 1, "title": "4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]benzamide" }, { "cid": 25235726, "inchikey": "KTUFNOKKBVMGRW-ODBSDNNBSA-N", "molecular_formula": "C29H31N7O", "molecular_weight": 495.6, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/25235726", "smiles": "[2H]C1=C(N=C(N=C1C2=CN=CC=C2)NC3=C(C=CC(=C3)NC(=O)C4=CC=C(C=C4)CN5CCN(CC5)C)C)[2H]", "tanimoto": 1, "title": "N-[3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide" }, { "cid": 25235770, "inchikey": "KTUFNOKKBVMGRW-JNAGBMRASA-N", "molecular_formula": "C29H31N7O", "molecular_weight": 524.8, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/25235770", "smiles": "[2H]C1=C(C(=C(N=C1[2H])[2H])C2=NC(=NC(=C2[2H])[2H])N([2H])C3=C(C(=C(C(=C3[2H])N([2H])C(=O)C4=C(C(=C(C(=C4[2H])[2H])C([2H])([2H])N5C(C(N(C(C5([2H])[2H])([2H])[2H])C([2H])([2H])[2H])([2H])[2H])([2H])[2H])[2H])[2H])[2H])[2H])C([2H])([2H])[2H])[2H]", "tanimoto": 1, "title": "N,2,3,5,6-pentadeuterio-4-[dideuterio-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methyl]-N-[2,3,6-trideuterio-5-[deuterio-[4,5-dideuterio-6-(2,4,5,6-tetradeuterio-3-pyridinyl)pyrimidin-2-yl]amino]-4-(trideuteriomethyl)phenyl]benzamide" }, { "cid": 25235771, "inchikey": "KTUFNOKKBVMGRW-YKVCKAMESA-N", "molecular_formula": "C29H31N7O", "molecular_weight": 497.6, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/25235771", "smiles": "[2H]C1=C(C(=C(C(=C1CN2CCN(CC2)C)[2H])[2H])C(=O)NC3=CC(=C(C=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5)[2H]", "tanimoto": 1, "title": "Imatinib D4" }, { "cid": 25235772, "inchikey": "KTUFNOKKBVMGRW-FCLBBQIASA-N", "molecular_formula": "C29H31N7O", "molecular_weight": 495.6, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/25235772", "smiles": "[2H]C([2H])(C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)C)NC3=NC=CC(=N3)C4=CN=CC=C4)N5CCN(CC5)C", "tanimoto": 1, "title": "4-[dideuterio-(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide" } ], "scored": 523, "threshold": 95 } ``` ### Targets - Capability: `compounds/targets` - Description: The protein and gene targets a compound is active against in PubChem bioassays, aggregated from its active results: each target's accession (UniProt, RefSeq, GenBank or PDB chain), NCBI Gene ID, gene symbol and name, protein name, organism, how many assays and rows found it active, the most potent deposited value (IC50, Ki, Kd, EC50...) with its assay, and PubMed IDs. Most active assays first. Results from depositors that restrict commercial use are left out. - Instructions: What a compound hits: its primary and off-targets across all PubChem depositors, for target profiling or selectivity. Gene IDs feed gene-ncbi-nlm-nih-gov and UniProt accessions feed uniprot-org; pass an accession or Gene ID to bioassays for the rows behind a target. For ChEMBL's curated mechanism-of-action targets use ebi-ac-uk. A compound with no active targeted results answers with an empty list; unknown compounds are not_found. - Cost: 5 credits per call - Capability file: [Targets](https://firecrawl.dev/alexandria/agents/providers/pubchem-ncbi-nlm-nih-gov/compounds/targets) Accepted options: - `cid` (number): A PubChem CID, instead of compound. Pass exactly one of compound or cid. Example: `10` - `compound` (string): The compound: a CID ("5291", "CID 5291"), a name or synonym PubChem knows exactly ("imatinib", "Ozempic", a CAS number "152459-95-5", "CHEMBL941"), an InChIKey, a SMILES, an InChI, or a pubchem.ncbi.nlm.nih.gov/compound/ URL. A name naming several compounds takes PubChem's first and warns with the others. Example: `` - `kind` (string): How to read compound; auto guesses from its shape. Set smiles for short SMILES that read as formulas or names ("CO"). Example: `auto` - `limit` (number): Targets per page. Example: `25` - `offset` (number): Targets to skip, from next_offset. Example: `0` Response schema example: ```json { "active_rows": 1028, "compound": { "cid": 5291, "pubchem_url": "https://pubchem.ncbi.nlm.nih.gov/compound/5291", "title": "Imatinib" }, "excluded": { "aids": [ 2061329 ], "reason": "Depositor restricts commercial use: NIAID ChemDB (\"cannot be sold and is only to be used for research purposes\")", "rows": 1 }, "license": { "attribution": "Data from PubChem, National Center for Biotechnology Information, U.S. National Library of Medicine. Cite: Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025;53(D1):D1516-D1525. doi:10.1093/nar/gkae1059", "name": "NCBI data policy: no NCBI restrictions; depositors' terms apply", "terms": "Bioassay results are deposited in PubChem by the depositor named on each row, whose terms apply (ChEMBL CC BY-SA 3.0, BindingDB CC BY 3.0, IUPHAR/BPS Guide to PHARMACOLOGY ODbL, NCATS and Molecular Libraries screening centres, EPA ToxCast, DTP/NCI). Assays from depositors that restrict commercial use are excluded: NIAID ChemDB (\"cannot be sold and is only to be used for research purposes\").", "url": "https://www.ncbi.nlm.nih.gov/home/about/policies/" }, "limit": 25, "matched_on": "cid", "next_offset": 25, "observed_at_ms": 1793396969483, "offset": 0, "targets": [ { "accession": "P00519", "accession_type": "uniprot", "active_assays": 187, "active_rows": 195, "best_activity": { "activity_name": "Kd", "aid": 1524397, "value_um": 0.001 }, "gene_id": 25, "gene_name": "ABL proto-oncogene 1, non-receptor tyrosine kinase", "gene_symbol": "ABL1", "organism": "Homo sapiens (human)", "pmids": [ 39935096, 39246751, 38837951, 37989057, 35944901 ], "protein_name": "Tyrosine-protein kinase ABL1", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P00519" }, { "accession": "P10721", "accession_type": "uniprot", "active_assays": 135, "active_rows": 137, "best_activity": { "activity_name": "GI50", "aid": 1508898, "value_um": 0.001 }, "gene_id": 3815, "gene_name": "KIT proto-oncogene, receptor tyrosine kinase", "gene_symbol": "KIT", "organism": "Homo sapiens (human)", "pmids": [ 39841084, 38837951, 36728508, 31923860, 31721578 ], "protein_name": "Mast/stem cell growth factor receptor Kit", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P10721" }, { "accession": "P11274", "accession_type": "uniprot", "active_assays": 74, "active_rows": 74, "best_activity": { "activity_name": "IC50", "aid": 463630, "value_um": 0.0011 }, "gene_id": 613, "gene_name": "BCR activator of RhoGEF and GTPase", "gene_symbol": "BCR", "organism": "Homo sapiens (human)", "pmids": [ 39935096, 39246751, 37989057, 35561654, 35551036 ], "protein_name": "Breakpoint cluster region protein", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P11274" }, { "accession": "P16234", "accession_type": "uniprot", "active_assays": 23, "active_rows": 23, "best_activity": { "activity_name": "IC50", "aid": 767455, "value_um": 0.001995 }, "gene_id": 5156, "gene_name": "platelet derived growth factor receptor alpha", "gene_symbol": "PDGFRA", "organism": "Homo sapiens (human)", "pmids": [ 39841084, 37657268, 35239349, 30204441, 29544149 ], "protein_name": "Platelet-derived growth factor receptor alpha", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P16234" }, { "accession": "P09619", "accession_type": "uniprot", "active_assays": 15, "active_rows": 15, "best_activity": { "activity_name": "Kd", "aid": 435926, "value_um": 0.014 }, "gene_id": 5159, "gene_name": "platelet derived growth factor receptor beta", "gene_symbol": "PDGFRB", "organism": "Homo sapiens (human)", "pmids": [ 38837951, 35239349, 30204441, 29544149, 27966954 ], "protein_name": "Platelet-derived growth factor receptor beta", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P09619" }, { "accession": "P42684", "accession_type": "uniprot", "active_assays": 13, "active_rows": 13, "best_activity": { "activity_name": "Kd", "aid": 593557, "value_um": 0.006 }, "gene_id": 27, "gene_name": "ABL proto-oncogene 2, non-receptor tyrosine kinase", "gene_symbol": "ABL2", "organism": "Homo sapiens (human)", "pmids": [ 32539378, 32428794, 30807144, 29191878, 28280261 ], "protein_name": "Tyrosine-protein kinase ABL2", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P42684" }, { "accession": "Q08345", "accession_type": "uniprot", "active_assays": 9, "active_rows": 9, "best_activity": { "activity_name": "Kd", "aid": 435400, "value_um": 0.0007 }, "gene_id": 780, "gene_name": "discoidin domain receptor tyrosine kinase 1", "gene_symbol": "DDR1", "organism": "Homo sapiens (human)", "pmids": [ 30807144, 29191878, 28280261, 26789553, 25569119 ], "protein_name": "Epithelial discoidin domain-containing receptor 1", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "Q08345" }, { "accession": "P06239", "accession_type": "uniprot", "active_assays": 8, "active_rows": 8, "best_activity": { "activity_name": "Kd", "aid": 1524393, "value_um": 0.03981 }, "gene_id": 3932, "gene_name": "LCK proto-oncogene, Src family tyrosine kinase", "gene_symbol": "LCK", "organism": "Homo sapiens (human)", "pmids": [ 30807144, 26789553, 22037378, 19572547, 18554909 ], "protein_name": "Tyrosine-protein kinase Lck", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P06239" }, { "accession": "P07333", "accession_type": "uniprot", "active_assays": 8, "active_rows": 8, "best_activity": { "activity_name": "Kd", "aid": 1524395, "value_um": 0.01 }, "gene_id": 1436, "gene_name": "colony stimulating factor 1 receptor", "gene_symbol": "CSF1R", "organism": "Homo sapiens (human)", "pmids": [ 38746878, 30807144, 27966954, 22037378, 20817538 ], "protein_name": "Macrophage colony-stimulating factor 1 receptor", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P07333" }, { "accession": "Q16832", "accession_type": "uniprot", "active_assays": 7, "active_rows": 7, "best_activity": { "activity_name": "Kd", "aid": 435154, "value_um": 0.015 }, "gene_id": 4921, "gene_name": "discoidin domain receptor tyrosine kinase 2", "gene_symbol": "DDR2", "organism": "Homo sapiens (human)", "pmids": [ 29191878, 26789553, 25569119, 23899692, 22037378 ], "protein_name": "Discoidin domain-containing receptor 2", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "Q16832" }, { "accession": "Q9UNQ0", "accession_type": "uniprot", "active_assays": 6, "active_rows": 6, "best_activity": { "activity_name": "IC50", "aid": 679626, "value_um": 0.5 }, "gene_id": 9429, "gene_name": "ATP binding cassette subfamily G member 2 (JR blood group)", "gene_symbol": "ABCG2", "organism": "Homo sapiens (human)", "pmids": [ 35483322, 19932960, 18678495, 15155841 ], "protein_name": "Broad substrate specificity ATP-binding cassette transporter ABCG2", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "Q9UNQ0" }, { "accession": "P00520", "accession_type": "uniprot", "active_assays": 5, "active_rows": 5, "best_activity": { "activity_name": "IC50", "aid": 497611, "value_um": 0.0108 }, "gene_id": 11350, "gene_name": "Abl proto-oncogene 1, non-receptor tyrosine kinase", "gene_symbol": "Abl1", "organism": "Mus musculus (house mouse)", "pmids": [ 30243589, 28974338, 20621496, 15930265 ], "protein_name": "Tyrosine-protein kinase ABL1", "refseq_accession": null, "taxonomy_id": 10090, "uniprot_accession": "P00520" }, { "accession": "P16083", "accession_type": "uniprot", "active_assays": 5, "active_rows": 5, "best_activity": { "activity_name": "Ki", "aid": 1337174, "value_um": 0.039 }, "gene_id": 4835, "gene_name": "N-ribosyldihydronicotinamide:quinone dehydrogenase 2", "gene_symbol": "NQO2", "organism": "Homo sapiens (human)", "pmids": [ 29191878, 28280261, 28197315, 22494098 ], "protein_name": "Ribosyldihydronicotinamide dehydrogenase [quinone]", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P16083" }, { "accession": "P43405", "accession_type": "uniprot", "active_assays": 4, "active_rows": 5, "best_activity": { "activity_name": "IC50", "aid": 351489, "value_um": 5 }, "gene_id": 6850, "gene_name": "spleen associated tyrosine kinase", "gene_symbol": "SYK", "organism": "Homo sapiens (human)", "pmids": [ 29132752, 22257213, 19254842 ], "protein_name": "Tyrosine-protein kinase SYK", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P43405" }, { "accession": "O00444", "accession_type": "uniprot", "active_assays": 4, "active_rows": 4, "best_activity": { "activity_name": "Ki", "aid": 1798514, "value_um": 2.2 }, "gene_id": 10733, "gene_name": "polo like kinase 4", "gene_symbol": "PLK4", "organism": "Homo sapiens (human)", "pmids": [ 22037378, 18183025, 17655330, 15711537 ], "protein_name": "Serine/threonine-protein kinase PLK4", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "O00444" }, { "accession": "Q9HAZ1", "accession_type": "uniprot", "active_assays": 4, "active_rows": 4, "best_activity": { "activity_name": "Kd", "aid": 435788, "value_um": 2.1 }, "gene_id": 57396, "gene_name": "CDC like kinase 4", "gene_symbol": "CLK4", "organism": "Homo sapiens (human)", "pmids": [ 27940419, 22037378, 18183025, 15711537 ], "protein_name": "Dual specificity protein kinase CLK4", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "Q9HAZ1" }, { "accession": "O14976", "accession_type": "uniprot", "active_assays": 3, "active_rows": 3, "best_activity": { "activity_name": "Kd", "aid": 435821, "value_um": 1 }, "gene_id": 2580, "gene_name": "cyclin G associated kinase", "gene_symbol": "GAK", "organism": "Homo sapiens (human)", "pmids": [ 22037378, 18183025, 15711537 ], "protein_name": "Cyclin-G-associated kinase", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "O14976" }, { "accession": "P00533", "accession_type": "uniprot", "active_assays": 3, "active_rows": 3, "best_activity": { "activity_name": "IC50", "aid": 1916784, "value_um": 0.00011 }, "gene_id": null, "gene_name": null, "gene_symbol": null, "organism": "Homo sapiens (human)", "pmids": [ 35696863, 22037378, 18183025 ], "protein_name": "Epidermal growth factor receptor", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P00533" }, { "accession": "P06241", "accession_type": "uniprot", "active_assays": 3, "active_rows": 3, "best_activity": { "activity_name": "Kd", "aid": 435800, "value_um": 3.1 }, "gene_id": 2534, "gene_name": "FYN proto-oncogene, Src family tyrosine kinase", "gene_symbol": "FYN", "organism": "Homo sapiens (human)", "pmids": [ 22037378, 18183025, 15711537 ], "protein_name": "Tyrosine-protein kinase Fyn", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P06241" }, { "accession": "P08183", "accession_type": "uniprot", "active_assays": 3, "active_rows": 3, "best_activity": { "activity_name": "IC50", "aid": 1750901, "value_um": 0.58 }, "gene_id": 5243, "gene_name": "ATP binding cassette subfamily B member 1", "gene_symbol": "ABCB1", "organism": "Homo sapiens (human)", "pmids": [ 33938746, 18678495, 17890094 ], "protein_name": "ATP-dependent translocase ABCB1", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P08183" }, { "accession": "P29322", "accession_type": "uniprot", "active_assays": 3, "active_rows": 3, "best_activity": { "activity_name": "Kd", "aid": 435287, "value_um": 1.4 }, "gene_id": 2046, "gene_name": "EPH receptor A8", "gene_symbol": "EPHA8", "organism": "Homo sapiens (human)", "pmids": [ 22037378, 18183025, 15711537 ], "protein_name": "Ephrin type-A receptor 8", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P29322" }, { "accession": "P42685", "accession_type": "uniprot", "active_assays": 3, "active_rows": 3, "best_activity": { "activity_name": "Kd", "aid": 436019, "value_um": 1.5 }, "gene_id": 2444, "gene_name": "fyn related Src family tyrosine kinase", "gene_symbol": "FRK", "organism": "Homo sapiens (human)", "pmids": [ 22037378, 18183025, 15711537 ], "protein_name": "Tyrosine-protein kinase FRK", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P42685" }, { "accession": "P45983", "accession_type": "uniprot", "active_assays": 3, "active_rows": 3, "best_activity": { "activity_name": "Kd", "aid": 256622, "value_um": 3.2 }, "gene_id": 5599, "gene_name": "mitogen-activated protein kinase 8", "gene_symbol": "MAPK8", "organism": "Homo sapiens (human)", "pmids": [ 22037378, 18183025, 15711537 ], "protein_name": "Mitogen-activated protein kinase 8", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P45983" }, { "accession": "P49759", "accession_type": "uniprot", "active_assays": 3, "active_rows": 3, "best_activity": { "activity_name": "Kd", "aid": 256597, "value_um": 4.5 }, "gene_id": 1195, "gene_name": "CDC like kinase 1", "gene_symbol": "CLK1", "organism": "Homo sapiens (human)", "pmids": [ 22037378, 18183025, 15711537 ], "protein_name": "Dual specificity protein kinase CLK1", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P49759" }, { "accession": "P51451", "accession_type": "uniprot", "active_assays": 3, "active_rows": 3, "best_activity": { "activity_name": "Kd", "aid": 435646, "value_um": 0.52 }, "gene_id": 640, "gene_name": "BLK proto-oncogene, Src family tyrosine kinase", "gene_symbol": "BLK", "organism": "Homo sapiens (human)", "pmids": [ 26789553, 22037378, 18183025 ], "protein_name": "Tyrosine-protein kinase Blk", "refseq_accession": null, "taxonomy_id": 9606, "uniprot_accession": "P51451" } ], "total": 129, "untargeted_active_rows": 338 } ```