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bedrock.bio

open_targets.drug_molecule

import bedrock_bio as bb

rel = bb.load_table('open_targets.drug_molecule')

df = rel.limit(5).pl()  # Polars
df = rel.limit(5).df()  # Pandas
df.head()
id canonicalSmiles inchiKey molblock drugType name parentId synonyms tradeNames crossReferences childChemblIds maximumClinicalStage description version
0 CHEMBL100 CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O TVZCRIROJQEVOT-CABCVRRESA-N \n     RDKit          2D\n\n 21 23  0  0  1  0... Small molecule LEVCROMAKALIM None [{'label': '(-)-cromakalim', 'source': 'ChEMBL... [] [{'source': 'drugbank', 'ids': ['DB21154']}] <NA> PREAPPROVAL Small molecule drug with a maximum clinical st... 26.09
1 CHEMBL1000 O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 ZKLPARSLTMPFCP-UHFFFAOYSA-N \n     RDKit          2D\n\n 27 29  0  0  0  0... Small molecule CETIRIZINE None [{'label': 'AC-170', 'source': 'ChEMBL'}, {'la... [] [{'source': 'drugbank', 'ids': ['DB00341']}] [CHEMBL1201113, CHEMBL1607273] APPROVAL Small molecule drug with a maximum clinical st... 26.09
2 CHEMBL100014 CCCC(=O)OCOC(=O)C(C)(C)C GYKLFBYWXZYSOW-UHFFFAOYSA-N \n     RDKit          2D\n\n 14 13  0  0  0  0... Small molecule AN-9 None [{'label': 'An-9', 'source': 'ChEMBL'}, {'labe... [] [{'source': 'drugbank', 'ids': ['DB05103']}] <NA> PHASE_2 Small molecule drug with a maximum clinical st... 26.09
3 CHEMBL100109 CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[... UCQIHCRMWNRFNP-QYZOEREBSA-N \n     RDKit          2D\n\n 31 32  0  0  1  0... Small molecule CHEMBL100109 None [] [] [{'source': 'drugbank', 'ids': ['DB07658']}] [CHEMBL3038261] UNKNOWN Small molecule drug. 26.09
4 CHEMBL100116 CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C VOKSWYLNZZRQPF-UHFFFAOYSA-N \n     RDKit          2D\n\n 21 23  0  0  1  0... Small molecule PENTAZOCINE None [{'label': 'Dl-pentazocine', 'source': 'ChEMBL... [] [{'source': 'drugbank', 'ids': ['DB00652']}] [CHEMBL3989509, CHEMBL3989510, CHEMBL5483020] APPROVAL Small molecule drug with a maximum clinical st... 26.09

Description

Section titled “Description”

Core annotation for drug or clinical candidate molecules.

A drug in the Platform is understood as any bioactive molecule with drug-like properties included in the EMBL-EBI ChEMBL database.

All ChEMBL molecules fullfilling any of the next criteria are included in the database: a) molecules with a known indication, b) molecules with a known mechanism of action, c) ChEMBL molecules included in the DrugBank database, d) Molecules that are acknowledged as chemical probes [Drug]

Partitions

Section titled “Partitions”

Not partitioned.

Schema

Section titled “Schema”
Column Type Description
id TEXT Open Targets molecule identifier
canonicalSmiles TEXT Standardised chemical structure representation using SMILES notation
inchiKey TEXT Chemical identifier generated from the molecular structure
molblock TEXT Mol Block is a chemical structure file format that serves as a connection table, representing molecules through a list of atoms, bonds, and spatial coordinates
drugType TEXT Classification of the molecule’s therapeutic category or chemical class (e.g. Antibody)
name TEXT Generic name of the drug molecule
parentId TEXT Open Targets molecule identifier of the parent molecule for derivative compounds
synonyms STRUCT(label TEXT, source TEXT)[] List of alternative names for the drug
tradeNames STRUCT(label TEXT, source TEXT)[] List of brand names for the drug
crossReferences STRUCT(source TEXT, ids TEXT[])[] List of identifiers in other databases
childChemblIds TEXT[] List of Open Targets molecule identifiers of derivative compounds
maximumClinicalStage TEXT Display name of the highest clinical stage reached by the drug (e.g. ‘approved’, ‘phase III’)
description TEXT Summary of the drug’s clinical development
version TEXT Open Targets Platform release version (major.minor), e.g. 26.09. Added during ingest.