mefloquine

Ligand id: 4252

Name: mefloquine

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 45.15
Molecular weight 378.12
XLogP 3.87
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

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

Bioactivity Comments
The interaction table below provides data from an evaluation of the antimalarial (asexual blood stage) activity of mefloquine, using a panel of P. falciparum strains. Mefloquine demonstrates no evidence of reduced potency against drug resistant strains. Note that the whole organism assay data provided below relates to use of the racemic mixture.
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2A receptor Hs Antagonist Antagonist 7.0 pKi - 8
pKi 7.0 (Ki 1.04x10-7 M) [8]
Description: Binding affinity determined by displacement of [3H]-CGS21680 from human A2A receptors by increasing concentrations of racemic mefloquine.
A1 receptor Hs Antagonist Antagonist 6.2 pKi - 8
pKi 6.2 (Ki 6.75x10-7 M) [8]
Description: Binding affinity determined by displacement of [3H]-DPCPX from human A1 receptors by increasing concentrations of racemic mefloquine.
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
VRAC Hs Channel blocker - - - -
Selectivity at other protein targets
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Plasmodium falciparum purine nucleoside phosphorylase Pf Inhibitor - 5.2 pKi - 3
pKi 5.2 (Ki 5.9x10-6 M) [3]
Whole organism assay data
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MOA/likely target Sp. Assay description Type Action Value Parameter Concentration range (M) Reference
Unknown MOA Pf7G8 Parasite growth inhibition assay - - 8.5 pIC50 - 2
pIC50 8.5 (IC50 3x10-9 M) [3H]-hypoxanthine incorporation [2]
Lifecycle stages: Plasmodium asexual blood stage (erythrocytic merozoite, trophozoite, erythrocytic schizont)
Unknown MOA PfK1 Parasite growth inhibition assay - - 8.4 pIC50 - 2
pIC50 8.4 (IC50 3.8x10-9 M) [3H]-hypoxanthine incorporation [2]
Lifecycle stages: Plasmodium asexual blood stage (erythrocytic merozoite, trophozoite, erythrocytic schizont)
Unknown MOA PfW2 Parasite growth inhibition assay - - 8.4 pIC50 - 2
pIC50 8.4 (IC50 4.4x10-9 M) [3H]-hypoxanthine incorporation [2]
Lifecycle stages: Plasmodium asexual blood stage (erythrocytic merozoite, trophozoite, erythrocytic schizont)
Unknown MOA PfV1/S Parasite growth inhibition assay - - 8.2 pIC50 - 2
pIC50 8.2 (IC50 5.7x10-9 M) [3H]-hypoxanthine incorporation [2]
Lifecycle stages: Plasmodium asexual blood stage (erythrocytic merozoite, trophozoite, erythrocytic schizont)
Unknown MOA PfD6 Parasite growth inhibition assay - - 8.1 pIC50 - 2
pIC50 8.1 (IC50 8.8x10-9 M) [3H]-hypoxanthine incorporation [2]
Lifecycle stages: Plasmodium asexual blood stage (erythrocytic merozoite, trophozoite, erythrocytic schizont)
Unknown MOA PfNF54 Parasite growth inhibition assay - - 8.0 pIC50 - 2
pIC50 8.0 (IC50 1.07x10-8 M) [3H]-hypoxanthine incorporation [2]
Lifecycle stages: Plasmodium asexual blood stage (erythrocytic merozoite, trophozoite, erythrocytic schizont)
Unknown MOA PfTM90C2A Parasite growth inhibition assay - - 7.8 pIC50 - 2
pIC50 7.8 (IC50 1.45x10-8 M) [3H]-hypoxanthine incorporation [2]
Lifecycle stages: Plasmodium asexual blood stage (erythrocytic merozoite, trophozoite, erythrocytic schizont)
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