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Compound Detail

CHEMBL34598

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COc1cc(N=c2c3ccccc3[nH]c3cc(N)ccc23)ccc1NS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34598
Phase Preclinical
Structure Type MOL
InChI Key VKUDRAJTLUKSPI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.52
ALogP
5
HBA
3
HBD
109.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O3S
MW 408.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 2700.0 nM 5.57 Inhibitory concentration IC50 against Plasmodium falciparum K1 by [3H]hypoxanthi... 8182707

Literature References

PubMed DOI Target Context # Activities
8182707 10.1021/jm00036a014 Jurkat 2
8182707 10.1021/jm00036a014 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine