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Compound Detail

CHEMBL2041977

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CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3cnc(N)nc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2041977
Phase Preclinical
Structure Type MOL
InChI Key XLBVMICOXNAAIE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
1.77
ALogP
7
HBA
2
HBD
124.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N5O2S
MW 341.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.81

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.92 6.92 120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... 22390538
Plasmodium falciparum IC50 = 120.0 nM 6.92 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 aft... 22390538

Literature References

PubMed DOI Target Context # Activities
22390538 10.1021/jm3001373 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine