dequalinium

Ligand id: 2313

Name: dequalinium

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 59.8
Molecular weight 456.33
XLogP 8.74
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Selectivity at human ion channels
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
CNGA1 Channel blocker Antagonist 6.7 pIC50 - 3
pIC50 6.7 [3]
Voltage: 0.0 mV
KCa2.1 Channel blocker Antagonist 6.4 pIC50 - 4-5
pIC50 6.4 (IC50 4x10-7 M) [4-5]
Voltage: -80.0 mV
CNGA2 Channel blocker Antagonist 5.6 pIC50 - 2
pIC50 5.6 [2]
Voltage: 0.0 mV
KCa2.3 Channel blocker Antagonist 4.5 pIC50 - 6
pIC50 4.5 [6]
Selectivity at rat ion channels
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
KCa2.2 Channel blocker Antagonist 6.5 – 6.8 pIC50 - 1,5
pIC50 6.5 – 6.8 [1,5]