compound 3 [Dreyer et al., 1991]

Ligand id: 7993

Name: compound 3 [Dreyer et al., 1991]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 113.87
Molecular weight 446.05
XLogP 3.77
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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

Bioactivity Comments
Inhibits HMG-CoA reductase, rate-controlling enzyme of the mevalonate pathway for the synthesis of produces cholesterol and other isoprenoids. However it has has low cell membrane permeability meaning that its in vitro potency does not translate to cellular activity [1].
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
hydroxymethylglutaryl-CoA reductase Hs Inhibitor Inhibition 7.8 pKi - 1
pKi 7.8 (Ki 1.6x10-8 M) [1]