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Compound Detail

CHEMBL4753957

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CCNC(=O)c1cncc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753957
Phase Preclinical
Structure Type MOL
InChI Key SENZZEJMIYPMQI-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.9
MW (Da)
3.35
ALogP
5
HBA
2
HBD
101.0
PSA (Ų)
0.60
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 C19H17ClN4O3S
MW 416.89
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.78

Activity Summary

EC50 1 meas. best 6.92
IC50 1 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.64 8.64 2.3 1
Plasmodium falciparum
CHEMBL364
 EC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.3 nM 8.64 Inhibition of recombinant His-tagged Plasmodium falciparum 3D7 PI4K expressed in... 31911293
Plasmodium falciparum EC50 = 120.0 nM 6.92 Antimalarial activity against sulphadoxine-resistant blood stage Plasmodium falc... 31911293

Literature References

PubMed DOI Target Context # Activities
31911293 10.1016/j.ejmech.2019.112012 Plasmodium falciparum 1
31911293 10.1016/j.ejmech.2019.112012 Unchecked 1

Data from ChEMBL 36 via Core Engine