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Compound Detail

CHEMBL467599

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Cc1[nH]c(C)c(-c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)c(=O)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467599
Phase Preclinical
Structure Type MOL
InChI Key PJGPDSZXWHEAQG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

438.2
MW (Da)
6.23
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15BrF3NO2
MW 438.24
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.79

Activity Summary

IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 30.0 nM 7.52 Antimalarial activity against Plasmodium falciparum T9-96 infected Rhesus positi... 18396855

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
18396855 10.1021/jm0705760 Plasmodium yoelii 2
18396855 10.1021/jm0705760 Plasmodium falciparum 1
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1

Data from ChEMBL 36 via Core Engine