compound 3u [PMID: 2231594]

Ligand id: 2976

Name: compound 3u [PMID: 2231594]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 104.64
Molecular weight 456.15
XLogP 6.63
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 rat enzymes
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Target Type Action Affinity Units Concentration range (M) Reference
hydroxymethylglutaryl-CoA reductase Inhibitor Inhibition 8.7 pIC50 - 1
pIC50 8.7 (IC50 2.1x10-9 M) [1]
Description: Inhibition of HMG-CoA reductase
Conditions: Concentration of substrates: 100µM HMGCoA and 2.7 mM NADPH. Inhibition of rat microsomal HMG-CoA reductase activity by 50%