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Compound Detail

CHEMBL489904

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CC(C)(C)S(=O)(=O)CC(=O)c1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL489904
Phase Preclinical
Structure Type MOL
InChI Key UZNSNCDJKABMEE-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

309.2
MW (Da)
3.39
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.80
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 C12H14Cl2O3S
MW 309.21
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.11

Activity Summary

IC50 3 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.34 4.21 45300.0 2
Unchecked
CHEMBL612545
 IC50 4.2 4.2 62900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 45300.0 nM 4.34 Antimalarial activity against chloroquine-resistant Plasmodium falciparum D6 by ... 19191586
Unchecked IC50 = 62900.0 nM 4.2 Inhibition of Plasmodium falciparum KAS3 expressed in Escherichia coli assessed ... 19191586
Plasmodium falciparum IC50 = 84100.0 nM 4.08 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum W2 by ... 19191586

Literature References

PubMed DOI Target Context # Activities
19191586 10.1021/jm8008103 Plasmodium falciparum 3
19191586 10.1021/jm8008103 ADMET 2
19191586 10.1021/jm8008103 Unchecked 1

Data from ChEMBL 36 via Core Engine