lovingscience/chembl-raw-activities

Dataset Card for Granular ChEMBL Raw Activities (lovingscience/chembl-v37-raw-activities)

This dataset contains high-quality, granular bioactivity measurements extracted directly from ChEMBL Release 37.

Dataset Provenance & Filters Applied

• ChEMBL Release Version: 37
• Assay Confidence Score Filter: confidence_score >= 7 (Direct target-assay mapping)
• Data Validity Filter: Excluded erroneous comments (Outside typical range, Non-standard unit, Author error, Unlikely value)
• Duplicate Filter: Excluded potential_duplicate == 1
• Total Bioactivity Measurements: 3,895,081

Measurement Endpoint Breakdown

Standard Endpoint Type	Count
IC50	1,678,989
Potency	1,027,219
Ki	609,132
EC50	230,813
AC50	180,049
Kd	164,919
ED50	3,919
XC50	41

pChemBL Source Attribution

pChemBL Source	Count
chembl_native	3,136,297
recalculated	758,784

Single Protein Targets

• Single Protein Measurements (Confidence 9): 2,783,849 (71.5%)

Column Schema

• activity_id (int64): Primary ChEMBL activity ID.
• molecule_chembl_id (string): Compound ChEMBL ID (e.g. CHEMBL25).
• canonical_smiles (string): Isomeric canonical SMILES string.
• inchikey (string): Standardized InChIKey (27 characters) of largest organic fragment, matching chembl-smiles-curated.
• standard_inchikey (string): Raw ChEMBL standard InChIKey.
• target_chembl_id (string): Target ChEMBL ID (e.g. CHEMBL217).
• target_type (string): Classification of target (e.g. SINGLE PROTEIN).
• target_organism_tax_id (int64): Organism NCBI Taxonomy ID.
• target_organism (string): Organism scientific name.
• uniprot_accession (list of strings): UniProt Accession ID(s) of the target's component(s) - a single-element list for SINGLE PROTEIN targets, one entry per subunit for PROTEIN COMPLEX targets.
• target_pref_name (string): Preferred target name.
• standard_type (string): Bioactivity endpoint type (IC50, Ki, EC50, Kd, AC50).
• standard_relation (string): Inequality operator (=, >, <).
• standard_value (float64): Numerical value in standard units.
• standard_units (string): Units of measurement (e.g. nM, uM).
• pchembl_value (float32): -log10(Molar) bioactivity value.
• pchembl_source (string): Source of pChemBL (chembl_native or recalculated).
• is_single_protein (bool): True if assay confidence score equals 9.
• assay_chembl_id (string): Assay ChEMBL ID.
• assay_confidence_score (int64): ChEMBL assay confidence score (7..9).
• assay_description (string): Textual assay protocol description.
• document_chembl_id (string): Primary publication document ChEMBL ID.
• pubmed_id (int64): PubMed ID of publication.
• mw_freebase, alogp, hba, hbd, psa, qed: Computed molecular descriptors.