MolDraw Docs

ChEMBL plugin

Short answer: Install ChEMBL from Settings, Plugins, open the ChEMBL tab, click Use canvas or type a name/ID, then press Lookup.

Last updated · By the MolDraw team at LabCanvas

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MolDraw ChEMBL plugin showing aspirin CHEMBL25 record with max phase Approved and InChIKey
Searching "aspirin" finds CHEMBL25. You can load it, add it to the canvas or send it to Compare.
  1. ChEMBL tab in the analysis panel.
  2. Query box: a name, ChEMBL ID (e.g. CHEMBL25) or the canvas structure.
  3. Lookup runs the search.
  4. Result tabs: Overview, Targets, Activity and Similar.

What it does#

ChEMBL is a free database of drug-like molecules. EMBL-EBI runs it. It holds millions of activity data points.

  • Search finds a compound by name, ChEMBL ID or your drawing.
  • Targets lists proteins the compound was tested on.
  • Activity lists values like IC50 and Ki.
  • Similar finds look-alike compounds. Load any of them to the canvas.

Who it is for#

Medicinal chemistry students. Researchers who check known activity. Teachers who show real drug data.

How to use it#

  1. Open the MolDraw editor and sign in. Click Settings, then Plugins, then Install next to ChEMBL.
  2. Draw a molecule or leave the canvas empty if you will search by name.
  3. Open the ChEMBL tab (callout 1).
  4. Type a name or ChEMBL ID in the query box (callout 2) or press Use canvas.
  5. Press Lookup (callout 3).
  6. Browse the Overview, Targets, Activity, Similar tabs (callout 4).
  7. Use Load to canvas, Append or Send to Compare to keep working with a hit.

Tips#

  • If a drawn structure is not found, check stereochemistry and charges; InChIKey matching is exact.
  • Activity values from different assays are not directly comparable; open the assay link for conditions.
  • Pair with Lipinski's rule of five and drug-likeness to screen hits.

Questions and answers

What is ChEMBL?

A free, manually curated database of bioactive drug-like molecules maintained by EMBL-EBI, with over two million compounds and their measured activities against biological targets.

Is the ChEMBL plugin free?

Yes. It uses ChEMBL's public web services and needs only a free MolDraw account to install.

Can I search by structure?

Yes. Use canvas looks up the drawn molecule by InChIKey; the Similar tab finds related structures.