compound 55 [PMID: 29889526]

Ligand id: 10016

Name: compound 55 [PMID: 29889526]

Structure and Physico-chemical Properties

2D Structure
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

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

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)