/chembl/molecules/search

POST /api/chembl/molecules/search

Price: 20 credits

Search ChEMBL molecules by text and by structural, clinical and drug-status filters

How to use it

`query` matches names, synonyms, trade names and research codes; every other field is an exact database filter, and they are combined with AND, so a filter-only request needs no `query`. `name` is a substring of the preferred name while `synonym` must match a whole synonym, which is why a trade name usually needs `synonym`. Rows are the same shape the single-molecule endpoint returns, so no follow-up fetch is needed for structures or calculated properties.

Parameters

• access-token string required

Request body

• timeout integer — Max scrapping execution timeout (in seconds) (default: 300; min: 20; max: 1500)
• query string nullable — Free text matched against preferred names, synonyms, trade names and research codes (examples: "aspirin", "kinase inhibitor"; minLength: 1)
• name string nullable — Substring of the preferred name, case-insensitive (examples: "statin"; minLength: 1)
• synonym string nullable — Exact synonym, trade name or research code, case-insensitive (examples: "aspirin", "BAY1019036"; minLength: 1)
• molecule_ids array nullable — Restrict the answer to these ChEMBL molecule identifiers (examples: ["CHEMBL25","CHEMBL192"])
• molecule_type string nullable — Kind of substance the record describes (one of: "Small molecule", "Protein", "Antibody", "Oligosaccharide", "Oligonucleotide", "Enzyme", "Cell", "Gene", "Unclassified", "Unknown")
• max_phase number nullable — Highest clinical phase reached, 4 meaning an approved drug (examples: 4; min: 0; max: 4)
• min_max_phase number nullable — Keep molecules that reached at least this clinical phase (examples: 3; min: 0; max: 4)
• first_approval_year_min integer nullable — Earliest year of first regulatory approval (examples: 2000; min: 1900)
• first_approval_year_max integer nullable — Latest year of first regulatory approval (examples: 2020; min: 1900)
• min_weight number nullable — Lowest freebase molecular weight in daltons (examples: 200; min: 0)
• max_weight number nullable — Highest freebase molecular weight in daltons (examples: 500; min: 0)
• max_rule_of_five_violations integer nullable — Highest number of Lipinski rule-of-five violations to keep (examples: 0; min: 0; max: 4)
• chirality integer nullable — ChEMBL chirality code: 0 racemic, 1 single enantiomer, 2 achiral, -1 unknown (examples: 1; min: -1; max: 2)
• usan_stem string nullable — USAN stem shared by a naming class, written with its hyphen (examples: "-azosin", "-vastatin"; minLength: 1)
• is_therapeutic boolean nullable — Molecule is used therapeutically
• is_dosed_ingredient boolean nullable — Molecule appears as a dosed ingredient of a medicine
• is_oral boolean nullable — Administered orally
• is_parenteral boolean nullable — Administered parenterally
• is_topical boolean nullable — Administered topically
• is_withdrawn boolean nullable — Withdrawn from at least one market
• is_natural_product boolean nullable — Derived from a natural product
• is_prodrug boolean nullable — Administered as a prodrug
• is_polymer boolean nullable — Record describes a polymer
• is_inorganic boolean nullable — Record describes an inorganic compound
• is_veterinary boolean nullable — Used in veterinary medicine
• is_first_in_class boolean nullable — First approved drug of its mechanism
• is_chemical_probe boolean nullable — Curated as a chemical probe
• is_orphan_drug boolean nullable — Carries an orphan drug designation
• has_black_box_warning boolean nullable — Carries a black box warning
• sort string nullable — Result ordering (one of: "molecule_chembl_id", "-molecule_chembl_id", "pref_name", "-pref_name", "max_phase", "-max_phase", "first_approval", "-first_approval", "molecule_properties__mw_freebase", "-molecule_properties__mw_freebase")
• count integer required — Max number of results (min: 1; max: 5000)

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 — The entity was not found, or a precondition failed 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.