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 ChEMBL and GtoPdb across species (New!)

Selectivity at human enzymes
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Target Type Action Affinity Units Concentration range (M) Reference
squalene synthase 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