compound 23 [PMID: 17125252]

Ligand id: 8756

Name: compound 23 [PMID: 17125252]

Structure and Physico-chemical Properties

2D Structure
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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 1.77
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
Although compound 23 was designed as a CYP2A6 inhibitor, it inhibits CYP2E1 with a 15-fold lower inhibitory constant (Ki) [1].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CYP2E1 Hs Inhibitor Inhibition 7.4 pKi - 1
pKi 7.4 (Ki 4x10-8 M) [1]
CYP2A6 Hs Inhibitor Inhibition 6.2 pKi - 1
pKi 6.2 (Ki 6x10-7 M) [1]