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Compound Detail

CHEMBL4538914

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NS(=O)(=O)c1ccc(-n2cc(CCNc3ccnc4cc(Cl)ccc34)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4538914
Phase Preclinical
Structure Type MOL
InChI Key XQMNCONGMOQIGH-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
2.77
ALogP
7
HBA
2
HBD
115.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17ClN6O2S
MW 428.91
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.13

Activity Summary

IC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.22 6.22 600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 600.0 nM 6.22 Antiparasitic activity against chloroquine-resistant Plasmodium falciparum Dd2 31525705
Plasmodium falciparum IC50 = 600.0 nM 6.22 Antiparasitic activity against Plasmodium falciparum 3D7 31525705

Literature References

PubMed DOI Target Context # Activities
31525705 10.1016/j.ejmech.2019.05.043 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine