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Compound Detail

CHEMBL2030024

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Cc1c(-c2cccc(Cc3ccc(OC(F)(F)F)cc3)c2)[nH]c2cc(Cl)ccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030024
Phase Preclinical
Structure Type MOL
InChI Key YRLCBBVEVNBYPU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.9
MW (Da)
6.65
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17ClF3NO2
MW 443.85
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.57

Activity Summary

IC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.47 7.25 34.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 34.0 nM 7.47 Antimalarial activity against blood stage forms of Plasmodium falciparum 3D7 22364416
Plasmodium falciparum IC50 = 94.0 nM 7.03 Antimalarial activity against atoquinone-resistant Plasmodium falciparum TM90C2B 22364416

Literature References

PubMed DOI Target Context # Activities
22364416 10.1021/jm201179h Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine