ACT-335827

Ligand id: 9122

Name: ACT-335827

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 69.26
Molecular weight 518.28
XLogP 6.14
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 GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
OX1 receptor Antagonist Antagonist 8.1 – 8.2 pIC50 - 1
pIC50 8.1 – 8.2 (IC50 9x10-9 – 6x10-9 M) [1]
OX2 receptor Antagonist Antagonist 6.3 – 6.6 pIC50 - 1
pIC50 6.3 – 6.6 (IC50 4.71x10-7 – 2.71x10-7 M) [1]
Selectivity at rat GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
OX1 receptor Antagonist Antagonist 7.6 – 8.1 pIC50 - 1
pIC50 7.6 – 8.1 (IC50 2.5x10-8 – 7x10-9 M) [1]
OX2 receptor Antagonist Antagonist 6.0 – 6.2 pIC50 - 1
pIC50 6.0 – 6.2 (IC50 1.03x10-6 – 6.3x10-7 M) [1]