/chembl/molecules

POST /api/chembl/molecules

Price: 1 credit

Get a ChEMBL molecule by its identifier

How to use it

Identifiers share one CHEMBL<number> namespace across molecules, targets, assays and documents, and this route rejects anything that is not a molecule, so pass a target or assay id to its own endpoint instead. `max_phase` is the highest clinical phase reached, 4 meaning an approved drug and a null meaning the compound was never in the clinic rather than phase 0. Whether a record carries a chemical structure and the properties derived from it follows the substance and not the biologic split: antibodies, enzymes, cells and genes have neither, while proteins, oligonucleotides and oligosaccharides usually have both, so read the field rather than inferring it from `molecule_type`.

Parameters

• access-token string required

Request body

• timeout integer — Max scrapping execution timeout (in seconds) (default: 300; min: 20; max: 1500)
• molecule string required — ChEMBL molecule identifier, or a ChEMBL page URL containing one (examples: "CHEMBL25", "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL25"; minLength: 1)

Response

• @type string (default: "ChemblMolecule")
• id string (default: "")
• name string (default: "")
• molecule_type string (default: "")
• structure_type string (default: "")
• chirality integer nullable
• availability_type integer nullable
• max_phase number nullable
• first_approval_year integer nullable
• usan_year integer nullable
• usan_stem string (default: "")
• usan_substem string (default: "")
• usan_stem_definition string (default: "")
• atc_classifications array (default: [])
• helm_notation string (default: "")
• is_therapeutic boolean nullable
• is_dosed_ingredient boolean nullable
• is_first_in_class boolean nullable
• is_prodrug boolean nullable
• is_natural_product boolean nullable
• is_polymer boolean nullable
• is_inorganic boolean nullable
• is_veterinary boolean nullable
• is_chemical_probe boolean nullable
• is_orphan_drug boolean nullable
• is_withdrawn boolean nullable
• has_black_box_warning boolean nullable
• is_oral boolean nullable
• is_parenteral boolean nullable
• is_topical boolean nullable
• properties object nullable
  • @type string (default: "ChemblMoleculeProperties")
  • full_molecular_formula string (default: "")
  • full_weight number nullable
  • freebase_weight number nullable
  • alogp number nullable
  • psa number nullable
  • qed_weighted number nullable
  • np_likeness_score number nullable
  • aromatic_ring_count integer nullable
  • heavy_atom_count integer nullable
  • hydrogen_bond_acceptor_count integer nullable
  • hydrogen_bond_donor_count integer nullable
  • rotatable_bond_count integer nullable
  • rule_of_five_violation_count integer nullable
  • is_rule_of_three_pass boolean nullable
• structures object nullable
  • @type string (default: "ChemblMoleculeStructures")
  • smiles string (default: "")
  • inchi string (default: "")
  • inchi_key string (default: "")
  • molfile string (default: "")
• hierarchy object nullable
  • @type string (default: "ChemblMoleculeHierarchy")
  • molecule_id string (default: "")
  • parent_molecule_id string (default: "")
  • active_molecule_id string (default: "")
• synonyms array (default: [])
  • @type string (default: "ChemblMoleculeSynonym")
  • name string (default: "")
  • type string (default: "")
• cross_references array (default: [])
  • @type string (default: "ChemblCrossReference")
  • source string (default: "")
  • id string (default: "")
  • name string (default: "")
• biotherapeutic object nullable
  • @type string (default: "ChemblBiotherapeutic")
  • molecule_id string (default: "")
  • description string (default: "")
  • helm_notation string (default: "")
  • components array (default: [])
    • @type string (default: "ChemblBiocomponent")
    • component_id string (default: "")
    • type string (default: "")
    • description string (default: "")
    • organism string (default: "")
    • tax_id string (default: "")
    • sequence string (default: "")

Errors

• 422 — The request body did not validate Check the fields against this schema. A URN with the wrong prefix is the most common cause.
• 408 — The request ran past its time limit Raise `timeout` in the request body, up to the maximum this endpoint documents. Lowering `count` or turning off the `with_*` flags also helps, because less work finishes sooner.
• 412 — Molecule not found Retrying will not help: either the entity does not exist, or the input points at a different one.
• 429 — Too many requests: a rate limit or a usage window is exhausted When the response carries an X-Retry-After header, wait that many seconds and retry: the same number is in the body as `detail.retry_after`, and the limit clears once that window passes. The message in the body names the limit that was hit.
• 500 — Something broke on our side Retrying will not help. If it keeps happening, send us the X-Request-ID from the response headers.
• 529 — Rate limit reached, or the endpoint is overloaded Wait at least 30 seconds, then retry.

Response headers

• X-Error — Error message text (present only on error)
• X-Request-ID — Unique request identifier
• X-Execution-Time — Execution time in seconds
• X-Result-Count — How many records the body carries. 0 means an empty result, which is a normal answer and not by itself an error. A non-zero count can come back together with X-Error when the failure happened partway through — read this header and X-Error independently.
• X-Total-Available-Results — How many records exist for this query, when the endpoint can say. On a `dry_run` request this is the answer and the body is empty. It saturates: the endpoint's documented maximum means 'at least that many', any smaller number is exact.
• X-Warning — Present when the request body carried keys this endpoint does not document. They were ignored, so any filter you meant to apply through them did not apply. Check the spelling against this schema and retry.
• X-Retry-After — Seconds to wait before retrying. Present only on 429.