compound 3a [PMID: 12238936]

Ligand id: 3085

Name: compound 3a [PMID: 12238936]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 134.63
Molecular weight 534.18
XLogP 1.82
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

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

Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
squalene synthase Hs Inhibitor Inhibition 7.8 pIC50 - 1
pIC50 7.8 (IC50 1.5x10-8 M) [1]
Description: Inhibition of squalene synthase from human hepatoma cells (HepG2). *this value also obtained for rat liver enzyme for this compound
Conditions: Substrate concentrations: 5µM FPP, 1mM NADPH. pH 7.4, 37°C