Ligand id: 4156

Name: CGS8216

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 50.16
Molecular weight 261.09
XLogP 3.17
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Bioactivity Comments
Data in the table below was generated using cells expressing human GABAA receptors composed of α1-, α2-, α3, α5- or α6β3γ2 subunits. We have mapped the interactions to the α subunits. CGS8216 appears to be selective for α subunits 1, 2, 3 and 5 over α6 containing receptors [1].
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GABAA receptor α1 subunit Hs Agonist Inverse agonist 10.3 pKi - 1
pKi 10.3 (Ki 5x10-11 M) [1]
GABAA receptor α2 subunit Hs Agonist Inverse agonist 10.1 pKi - 1
pKi 10.1 (Ki 8x10-11 M) [1]
GABAA receptor α3 subunit Hs Agonist Inverse agonist 9.9 pKi - 1
pKi 9.9 (Ki 1.2x10-10 M) [1]
GABAA receptor α5 subunit Hs Agonist Inverse agonist 9.6 pKi - 1
pKi 9.6 (Ki 2.5x10-10 M) [1]
GABAA receptor α6 subunit Hs Agonist Inverse agonist 7.8 pKi -
pKi 7.8 (Ki 1.7x10-8 M)