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Compound Detail

CHEMBL513164

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Cc1[nH]c(C)c(-c2ccccc2Oc2ccc(OC(F)(F)F)cc2)c(=O)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513164
Phase Preclinical
Structure Type MOL
InChI Key UNEDMQSUECVMGN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

454.2
MW (Da)
6.11
ALogP
3
HBA
1
HBD
51.3
PSA (Ų)
0.52
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 C20H15BrF3NO3
MW 454.24
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.56

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 400.0 nM 6.4 Antimalarial activity against Plasmodium falciparum 3D7A infected erythrocytes b... 18396855

Literature References

PubMed DOI Target Context # Activities
18396855 10.1021/jm0705760 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine