compound 4 [PMID: 12408711]

Ligand id: 8628

Name: compound 4 [PMID: 12408711]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 188.21
Molecular weight 435.07
XLogP 0.24
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Bioactivity Comments
Of the human recombinant caspases tested, compound 4 inhibited caspases 3, 7, 8 and 2 (in decreasing order of potency) with sub-micromolar Ki values [1].
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
Caspase 3 Inhibitor Inhibition 7.3 pKi - 1
pKi 7.3 (Ki 5x10-8 M) [1]
Caspase 7 Inhibitor Inhibition 6.9 pKi - 1
pKi 6.9 (Ki 1.3x10-7 M) [1]
Caspase 8 Inhibitor Inhibition 6.1 pKi - 1
pKi 6.1 (Ki 8.8x10-7 M) [1]
Caspase 2 Inhibitor Inhibition 6.0 pKi - 1
pKi 6.0 (Ki 9.6x10-7 M) [1]