Case study · Chemistry & materials
Kinase inhibitors by structure and target
Where do approved kinase drugs sit among the chemistry that hits the same families?
The Space
Kinase inhibitors
26,970 potent human kinase inhibitors from ChEMBL 37 (top-kinase pChEMBL 7.5 or higher, plus every clinical candidate), laid out by chemical structure and grouped by the kinase family they hit hardest; 145 are approved drugs.
Source: ChEMBL 37, EMBL-EBI (CC BY-SA 3.0); Zdrazil et al., Nucleic Acids Research 52, D1180-D1192 (2024).
26,970 records
Largest clusters in the map sample
- Multi-kinase scaffolds28%
- JAK15%
- MAPKs (ERK · p38 · JNK)9%
- MET · ALK · RET · TRK9%
- mTOR · ATR · DNA-PK9%
- VEGFR · PDGFR · KIT · FLT37%
- EGFR / HER27%
- AKT · PKC · ROCK6%
On the map
What to look for
- Compounds are laid out by chemical structure and grouped by the kinase family they hit hardest.
- The 145 approved drugs can be picked out among their structural neighbours, so a drug and its analogues sit side by side.
With Mantis
What to ask
- Which JAK inhibitors are structurally closest to ruxolitinib?
- Which kinase families have the fewest approved drugs?
- Find multi-kinase scaffolds that also hit VEGFR.
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