compound 3 [PMID: 21650226]

Ligand id: 8745

Name: compound 3 [PMID: 21650226]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 80.7
Molecular weight 365.09
XLogP 5.08
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

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

Bioactivity Comments
Compound 3 significantly increases PGE2 levels in vitro, in A549 cells [2].
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
HPGD Inhibitor Inhibition 8.1 pIC50 - 2
pIC50 8.1 (IC50 8x10-9 M) [2]