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Compound Detail

CHEMBL4875526

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Cc1cc(C(C)NC(=O)c2[nH]cc(C(C#N)c3ccc(C(F)(F)F)nc3)c2C)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875526
Phase Preclinical
Structure Type MOL
InChI Key JCTKWXAVECEMIY-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
4.18
ALogP
5
HBA
2
HBD
107.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18F3N5O2
MW 417.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.39

Activity Summary

IC50 2 meas. best 6.57
EC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.68 7.68 21.0 1
Unchecked
CHEMBL612545
 IC50 6.57 6.48 270.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 21.0 nM 7.68 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Unchecked IC50 = 270.0 nM 6.57 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936
Unchecked IC50 = 410.0 nM 6.39 Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... 33876936

Literature References

PubMed DOI Target Context # Activities
33876936 10.1021/acs.jmedchem.1c00173 Unchecked 2
33876936 10.1021/acs.jmedchem.1c00173 Dihydroorotate dehydrogenase (quinone), mitochondrial 1
33876936 10.1021/acs.jmedchem.1c00173 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine