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Compound Detail

CHEMBL4858062

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Cc1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)cc3)c2C)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858062
Phase Preclinical
Structure Type MOL
InChI Key GROSLFWKUCPUQW-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
4.72
ALogP
3
HBA
2
HBD
70.9
PSA (Ų)
0.66
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 C20H20F3N3O2
MW 391.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.16

Activity Summary

IC50 3 meas. best 7.89
EC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.89 6.5167 13.0 3
Plasmodium falciparum
CHEMBL364
 EC50 6.77 5.99 170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 13.0 nM 7.89 Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... 33876936
Unchecked IC50 = 46.0 nM 7.34 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936
Plasmodium falciparum EC50 = 170.0 nM 6.77 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Plasmodium falciparum EC50 = 6200.0 nM 5.21 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Unchecked IC50 = 48000.0 nM 4.32 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