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Compound Detail

CHEMBL4856887

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Cc1[nH]c(C(=O)NC(C)c2cn[nH]c2)c(C)c1Cc1ccc(C(F)(F)F)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856887
Phase Preclinical
Structure Type MOL
InChI Key VUOKDJNWNZNFLB-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.85
ALogP
3
HBA
3
HBD
86.5
PSA (Ų)
0.62
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 C19H20F3N5O
MW 391.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.41

Activity Summary

IC50 3 meas. best 7.06
EC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.22 7.47 6.0 2
Unchecked
CHEMBL612545
 IC50 7.06 6.36 87.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 6.0 nM 8.22 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Unchecked IC50 = 87.0 nM 7.06 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936
Unchecked IC50 = 88.0 nM 7.06 Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... 33876936
Plasmodium falciparum EC50 = 190.0 nM 6.72 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Unchecked IC50 = 11000.0 nM 4.96 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936

Literature References

PubMed DOI Target Context # Activities
33876936 10.1021/acs.jmedchem.1c00173 Unchecked 3
33876936 10.1021/acs.jmedchem.1c00173 Plasmodium falciparum 2
33876936 10.1021/acs.jmedchem.1c00173 Dihydroorotate dehydrogenase (quinone), mitochondrial 1

Data from ChEMBL 36 via Core Engine