Tools · Cheminformatics & Structure

ChEMBL Target Activities

Pull measured IC50, Ki, Kd and EC50 values for your targets from ChEMBL into one table, ready to curate and train on

On this page

Prices, workflows, and method papers Open in the app

Run it from the API

Submit with Submit a job and the job_type below. Price it first with Estimate job reservation cost: submitting reserves that amount from your wallet, and the charge settles at the actual runtime.

ChEMBL Target Activities `chembl-activities`

Job type: chembl-activities
Hardware: cpu (default)
Typical runtime: 5 min on CPU

Payload

Payload fields
Field	Type	Description
`targets`required	`string[] \| string`	ChEMBL target IDs (CHEMBL203) or UniProt accessions (P00533): a list, or text separated by commas or spaces.
`standard_types[]`	`any[]`	Activity types to keep. Default: `["IC50","Ki","Kd","EC50"]`One of: `"IC50", "Ki", "Kd", "EC50"`Limits: `min items 1`
`assay_types[]`	`any[]`	ChEMBL assay types: B (binding) and F (functional). Default: `["B"]`One of: `"B", "F"`Limits: `min items 1`
`require_pchembl`	`boolean`	Keep only rows with a pChEMBL value (comparable dose-response measurements). Default: `true`
`exclude_flagged`	`boolean`	Drop rows ChEMBL flags with a data-validity comment or as potential duplicates. Default: `true`
`max_rows`	`integer`	Most rows to pull across all targets. Default: `50000`Limits: `≥ 1, ≤ 50000`

Example

from cognichem_client import CogniChem

client = CogniChem.from_env()  # reads COGNICHEM_API_KEY
payload = {
    "targets": ["CHEMBL203"],
    "standard_types": ["IC50", "Ki"],
    "assay_types": ["B"],
    "require_pchembl": True,
    "exclude_flagged": True,
    "max_rows": 100,
}

estimate = client.jobs.estimate(job_type="chembl-activities", payload=payload, resource="cpu")
print(f"Reserves ${estimate.cost:.2f}")

job = client.jobs.submit(
    job_name="my-chembl-activities-run",
    job_type="chembl-activities",
    payload=payload,
    resource="cpu",
)
status = client.jobs.wait(job.process_id)
if status.status == "completed":
    client.jobs.result(job.process_id, save_path=".")

curl -X POST "https://api.cognichem.com/api/v1/jobs/submit" \
  -H "X-Api-Key: $COGNICHEM_API_KEY" \
  -H "Idempotency-Key: $(uuidgen)" \
  -H "Content-Type: application/json" \
  -d '{
  "job_name": "my-chembl-activities-run",
  "job_type": "chembl-activities",
  "payload": {
    "targets": [
      "CHEMBL203"
    ],
    "standard_types": [
      "IC50",
      "Ki"
    ],
    "assay_types": [
      "B"
    ],
    "require_pchembl": true,
    "exclude_flagged": true,
    "max_rows": 100
  },
  "resource": "cpu"
}'

{
  "targets": [
    "CHEMBL203"
  ],
  "standard_types": [
    "IC50",
    "Ki"
  ],
  "assay_types": [
    "B"
  ],
  "require_pchembl": true,
  "exclude_flagged": true,
  "max_rows": 100
}

Sample data from the job catalog; long values are shortened here. Each job_name must be unique among your jobs.

Workflow inputs

None

Workflow outputs

TableCSV
ArchiveZIP
MoleculesSMILES

Run it from the API

ChEMBL Target Activities chembl-activities

ChEMBL Target Activities `chembl-activities`