compound 4i [PMID: 2296036]

Ligand id: 2968

Name: compound 4i [PMID: 2296036]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 59.42
Molecular weight 433.21
XLogP 7.45
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
hydroxymethylglutaryl-CoA reductase Inhibitor Inhibition 6.4 pIC50 - 1
pIC50 6.4 (IC50 3.7x10-7 M) [1]
Description: Inhibition of HMG-CoA reductase
Conditions: Concentration of substrates: NADP=50mM HMG-CoA=0.91mM. Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]-acetate into cholesterol.