compound 1a [PMID: 2153213]

Ligand id: 2987

Name: compound 1a [PMID: 2153213]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 85.52
Molecular weight 408.16
XLogP 4.62
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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

Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
hydroxymethylglutaryl-CoA reductase Inhibitor Inhibition 9.1 pIC50 - 1
pIC50 9.1 (IC50 8.3x10-10 M) [1]
Description: Inhibition of HMG-CoA reductase
Conditions: Substrate concentrations: NADP 50mM, 0.91 mM HMG-CoA. In cultures of hepatic cells (HEP G2, a human hepatoma cell line)