compound 23 [PMID: 17125252]

Ligand id: 8756

Name: compound 23 [PMID: 17125252]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 54.26
Molecular weight 189.06
XLogP 3.63
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!)

Bioactivity Comments
Although compound 23 was designed as a CYP2A6 inhibitor, it inhibits CYP2E1 with a 15-fold lower inhibitory constant (Ki) [1].
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
CYP2E1 Inhibitor Inhibition 7.4 pKi - 1
pKi 7.4 (Ki 4x10-8 M) [1]
CYP2A6 Inhibitor Inhibition 6.2 pKi - 1
pKi 6.2 (Ki 6x10-7 M) [1]