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Compound Detail

CHEMBL5190838

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COC[C@H](C)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190838
Phase Preclinical
Structure Type MOL
InChI Key KNWFWGWCPYOBEC-ZANVPECISA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

396.3
MW (Da)
3.93
ALogP
4
HBA
2
HBD
54.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18F6N2O2
MW 396.33
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.63

Activity Summary

IC50 2 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.29 8.065 5.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 5.1 nM 8.29 Antiplasmodial activity against CQ-resistant Plasmodium falciparum W2 assessed a... 34782182
Plasmodium falciparum IC50 = 14.4 nM 7.84 Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 assesse... 34782182

Literature References

PubMed DOI Target Context # Activities
34782182 10.1016/j.ejmech.2021.113981 Plasmodium falciparum 2
34782182 10.1016/j.ejmech.2021.113981 Unchecked 1

Data from ChEMBL 36 via Core Engine