compound 3 [PMID: 23134120]

Ligand id: 9190

Name: compound 3 [PMID: 23134120]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 23.47
Molecular weight 295.19
XLogP 6.37
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
Whilst compound 3 shows weak agonist activity at the μ opioid receptor, and the dopamine D2 and D3 receptors, it is inactive at the δ opioid receptor and D1 receptor [1].
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
κ receptor Hs Agonist Partial agonist 8.2 pKi - 1
pKi 8.2 (Ki 5.9x10-9 M) [1]
D2 receptor Hs Agonist Agonist 6.9 pKi - 1
pKi 6.9 (Ki 1.18x10-7 M) [1]
D3 receptor Hs Agonist Agonist 6.8 pKi - 1
pKi 6.8 (Ki 1.68x10-7 M) [1]
μ receptor Hs Agonist Agonist 6.1 pKi - 1
pKi 6.1 (Ki 8.26x10-7 M) [1]
κ receptor Hs Agonist Partial agonist 7.5 pEC50 - 1
pEC50 7.5 (EC50 3.5x10-8 M) [1]
Description: Measuring stimulation of [35S]GTPγS binding.