apratastat

Ligand id: 6482

Name: apratastat

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 149.85
Molecular weight 414.09
XLogP 0.97
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
Apratastat inhibits TACE activity in vitro and reduces TNF-α production in vivo [2]. Efficacy in a collagen-induced arthritis model led to its evaluation in clinical trial for rheumatoid arthritis.
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
MMP13 Hs Inhibitor Inhibition 8.1 pIC50 - 2
pIC50 8.1 (IC50 8x10-9 M) [2]
ADAM17 Hs Inhibitor Inhibition 7.7 pIC50 - 2
pIC50 7.7 (IC50 2x10-8 M) [2]
MMP1 Hs Inhibitor Inhibition 7.5 pIC50 - 2
pIC50 7.5 (IC50 3.3x10-8 M) [2]