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ChEMBL
Data by EMBL-EBI

EMBL-EBI's curated database of bioactive molecules: drugs and clinical candidates, mechanisms of action, indications with max clinical phase, IC50/Ki potency data and protein targets. ID links: molecule ChEMBL IDs are shared with opentargets-mcp (drug IDs); target ChEMBL IDs are ChEMBL-only, bridge via gene symbol/UniProt to opentargets-mcp searchEntities; NCT IDs feed clinicaltrials-mcp getStudyDetails; drug and trade names feed rxnorm-mcp findDrugByName.

drug-discovery, chemistry, pharmacology, drugs, bioactivity, life-sciences

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Tools (6)

  1. getMechanismsCurated mechanisms of action from ChEMBL. Pass moleculeChemblId to get a drug's targets and action types (salts are resolved to the parent), or targetChemblId to list the drugs acting on a target with their max phase. Pass exactly one. Target ChEMBL IDs (CHEMBL203) are ChEMBL-only: for Open Targets, resolve the target name or gene symbol with opentargets-mcp searchEntities to get the Ensembl ID. Molecule ChEMBL IDs work directly in opentargets-mcp.Free
  2. searchMoleculesFind ChEMBL molecules by name, brand name, synonym or research code (e.g. Gleevec, STI-571, semaglutide). Returns ChEMBL IDs with max clinical phase; salts point to their parent compound via parentChemblId, which is the ID to use for mechanisms, indications and bioactivities. ChEMBL molecule IDs are the drug IDs of opentargets-mcp (getDrugProfile); pass the name to rxnorm-mcp findDrugByName for RxCUIs.Free
  3. getBioactivitiesMeasured potency data (IC50, Ki, Kd, EC50) from ChEMBL for a compound, a target, or a compound-target pair, most potent first (by pChEMBL). Use a compound alone to see its target/off-target profile, a target alone to find the most potent ligands. Only records with a pChEMBL value are returned. Takes ChEMBL target IDs from searchTargets/getMechanisms (not Ensembl IDs); molecule ChEMBL IDs can come from opentargets-mcp getKnownDrugs.Free
  4. searchTargetsFind ChEMBL targets by gene symbol (EGFR), UniProt accession (P00533) or protein name. Exact gene symbol, synonym and accession matches come first, single proteins before complexes and families. Returns target ChEMBL IDs for getBioactivities and getMechanisms, plus gene symbols and UniProt IDs to bridge to Open Targets (pass the gene symbol to opentargets-mcp searchEntities for the Ensembl ID). Also accepts the uniprotId or symbol from opentargets-mcp getTargetProfile.Free
  5. getDrugIndicationsDrug indications from ChEMBL with the max clinical phase reached for each (4 = approved), mapped to EFO and MeSH, with supporting NCT IDs and label references. Salts are resolved to the parent compound. diseaseId uses the Open Targets format (EFO_0000339) for opentargets-mcp getDiseaseAssociatedTargets/getKnownDrugs; NCT IDs feed clinicaltrials-mcp getStudyDetails.Free
  6. getMoleculesGet ChEMBL molecule records by ChEMBL ID (batch up to 20): approval status and first approval year, ATC codes, administration routes, black box/withdrawn flags, trade names and synonyms, physicochemical properties (MW, ALogP, HBA/HBD, PSA, Ro5 violations, QED), SMILES and InChIKey. Trade names feed rxnorm-mcp findDrugByName and clinicaltrials-mcp searchClinicalTrials; the ChEMBL ID feeds opentargets-mcp getDrugProfile.Free

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