montelukast

Ligand id: 3340

Name: montelukast

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 95.72
Molecular weight 585.21
XLogP 11.1
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
CysLT1 receptor Antagonist Antagonist 8.6 pKi - 3
pKi 8.6 against [3H]LTD4 in human lung parenchyma [3]
CysLT1 receptor Antagonist Antagonist 8.3 – 8.6 pIC50 - 2,4
pIC50 8.6 (IC50 2.3x10-9 M) against 33nM LTD4 Ca2+ mobilization assay in HEK-293 [4]
pIC50 8.3 – 8.6 (IC50 4.9x10-9 – 2.3x10-9 M) against [3H]LTD4 in COS-7 or HEK-293 cells [2,4]
Selectivity at mouse GPCRs
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
GPR17 Antagonist Antagonist 7.2 pIC50 - 1
pIC50 7.2 (IC50 6.1x10-8 M) [1]