compound 55 [PMID: 29889526]

Ligand id: 10016

Name: compound 55 [PMID: 29889526]

Structure and Physico-chemical Properties

2D Structure
Click here for structure editor
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 107.21
Molecular weight 430.07
XLogP 3.15
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Bioactivity Comments
Compound 55 shows good in vitro antiplasmodial activity against chloroquine sensitive P. falciparum NF54 and multidrug resistant P. falciparum K1 [2]. It shows no cardiotoxicity risk (hERG IC50 > 10 μM). It was shown to be effective in the in vivo NSG mouse model of P. falciparum infection [1], where it exhibited an IC50 value of 142 nM in mice infected with human specific Pf3D7 [2].
Whole organism assay data
Key to terms and symbols Click on species/strain names for details Click column headers to sort
MOA/likely target Sp. Assay description Type Action Value Parameter Concentration range (M) Reference
Plasmodium falciparum phosphatidylinositol 4-kinase PfNF54 - - 7.2 pIC50 - 2
pIC50 7.2 (IC50 6.3x10-8 M) [2]
Lifecycle stages: Plasmodium asexual blood stage (erythrocytic merozoite, trophozoite, erythrocytic schizont)
Plasmodium falciparum phosphatidylinositol 4-kinase PfK1 - - 7.0 pIC50 - 2
pIC50 7.0 (IC50 1.02x10-7 M) [2]
Lifecycle stages: Plasmodium asexual blood stage (erythrocytic merozoite, trophozoite, erythrocytic schizont)