ibuprofen

Ligand id: 2713

Name: ibuprofen

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 37.3
Molecular weight 206.13
XLogP 5.34
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 ion channels
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Target Type Action Affinity Units Concentration range (M) Reference
ASIC1 Channel blocker - ~3.5 pIC50 -
pIC50 ~3.5 (IC50 ~3.5x10-4 M) ASIC1a
Selectivity at human enzymes
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Target Type Action Affinity Units Concentration range (M) Reference
COX-2 Inhibitor Inhibition 5.9 pIC50 - 5
pIC50 5.9 (IC50 1.35x10-6 M) [5]
COX-1 Inhibitor Inhibition 5.5 pIC50 - 2
pIC50 5.5 (IC50 3x10-6 M) [2]
Selectivity at human transporters
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Target Type Action Affinity Units Concentration range (M) Reference
SMCT1 Inhibitor Inhibition 4.2 pIC50 - 1
pIC50 4.2 (IC50 6.31x10-5 M) [1]
Selectivity at unknown species nuclear hormone receptors
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Target Type Action Affinity Units Concentration range (M) Reference
Peroxisome proliferator-activated receptor-γ Agonist Full agonist - - - 3-4
[3-4]
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