duloxetine

Ligand id: 202

Name: duloxetine

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 49.5
Molecular weight 297.12
XLogP 5.84
No. Lipinski's rules broken 1

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
5-HT6 receptor Antagonist Antagonist 6.4 pKi - 1
pKi 6.4 [1]
5-HT2A receptor Antagonist Antagonist 6.3 pKi - 1
pKi 6.3 [1]
5-HT2C receptor Antagonist Antagonist 6.0 pKi - 1
pKi 6.0 [1]
Selectivity at human transporters
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
SERT Inhibitor Inhibition 8.3 pKi - 2
pKi 8.3 (Ki 5x10-9 M) [2]
NET Inhibitor Inhibition 8.2 pKi - 3
pKi 8.2 (Ki 5.97x10-9 M) [3]