> ## Documentation Index
> Fetch the complete documentation index at: https://docs.valyu.ai/llms.txt
> Use this file to discover all available pages before exploring further.

# ChEMBL API for AI Agents - Search 2.5M+ Bioactive Molecules

> Access ChEMBL's 2.5M+ bioactive molecules through one API. Drug-like properties, bioactivity data, and target information for AI agents and drug discovery.

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

## Dataset Overview

| Property      | Value                                         |
| ------------- | --------------------------------------------- |
| **Source ID** | `valyu/valyu-chembl`                          |
| **Size**      | 2.5M+ compounds                               |
| **Coverage**  | Bioactive molecules with drug-like properties |
| **Updates**   | Monthly                                       |
| **Data Type** | Structured and unstructured                   |

## 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

## Quick Start

<CodeGroup>
  ```python Python theme={null}
  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]}...")
  ```

  ```javascript JavaScript theme={null}
  import { Valyu } from "valyu-js";

  const valyu = new Valyu();

  const response = await valyu.search(
    "kinase inhibitor selectivity cancer treatment",
    {
      searchType: "proprietary",
      includedSources: ["valyu/valyu-chembl"],
      maxNumResults: 10
    }
  );

  response.results.forEach((result) => {
    console.log(`Title: ${result.title}`);
    console.log(`URL: ${result.url}`);
    console.log(`Content: ${result.content.slice(0, 400)}...`);
  });
  ```
</CodeGroup>

## Data Categories

| Category      | Description                                 | Applications        |
| ------------- | ------------------------------------------- | ------------------- |
| **Compounds** | Small molecules with measured bioactivities | Lead identification |
| **Targets**   | Protein targets with binding data           | Target validation   |
| **Assays**    | Experimental bioactivity measurements       | Activity prediction |
| **Drugs**     | Approved and clinical-phase drugs           | Drug repurposing    |

## 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

## Combine with Other Drug Data

Pair ChEMBL with other pharmaceutical datasets:

```python theme={null}
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
)
```

## Related Data Sources

<CardGroup cols={2}>
  <Card title="Clinical Trials" icon="flask" href="/sources/clinical-trials">
    500K+ clinical studies
  </Card>

  <Card title="PubMed" icon="book-medical" href="/sources/pubmed">
    37M+ biomedical papers
  </Card>
</CardGroup>