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Search ChEMBL’s 2.5M+ bioactive molecules through Valyu’s unified API. Access drug-like properties, bioactivity data, and target information for drug discovery.

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Dataset Overview

PropertyValue
Source IDvalyu/valyu-chembl
Size2.5M+ compounds
CoverageBioactive molecules with drug-like properties
UpdatesMonthly
Data TypeStructured and unstructured

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What You Get

  • Compound data - Molecular structures, SMILES, InChI keys
  • Bioactivity data - IC50, Ki, Kd, EC50 measurements
  • Target information - Protein targets and binding data
  • Drug-likeness - Lipinski properties, ADMET predictions
  • Assay information - Experimental protocols and conditions

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Quick Start

from valyu import Valyu

valyu = Valyu()

response = valyu.search(
    "kinase inhibitor selectivity cancer treatment",
    search_type="proprietary",
    included_sources=["valyu/valyu-chembl"],
    max_num_results=10
)

for result in response.results:
    print(f"Title: {result.title}")
    print(f"URL: {result.url}")
    print(f"Content: {result.content[:400]}...")

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Data Categories

CategoryDescriptionApplications
CompoundsSmall molecules with measured bioactivitiesLead identification
TargetsProtein targets with binding dataTarget validation
AssaysExperimental bioactivity measurementsActivity prediction
DrugsApproved and clinical-phase drugsDrug repurposing

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Use Cases

  • Lead identification - Find compounds with desired activity profiles
  • Target validation - Assess druggability of biological targets
  • Drug repurposing - Identify new uses for existing compounds
  • SAR analysis - Structure-activity relationship studies
  • AI model training - Build predictive models for drug discovery

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Combine with Other Drug Data

Pair ChEMBL with other pharmaceutical datasets: 
response = valyu.search(
    "EGFR inhibitor resistance mechanisms lung cancer",
    search_type="proprietary",
    included_sources=[
        "valyu/valyu-chembl",
        "valyu/valyu-drugbank",
        "valyu/valyu-clinical-trials"
    ],
    max_num_results=20
)

Clinical Trials

500K+ clinical studies

PubMed

37M+ biomedical papers