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Compound Detail

CHEMBL4854927

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Cc1cc(C(C)NC(=O)c2[nH]cc(C3(c4ccc(C(F)(F)F)nc4)CC3)c2C)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854927
Phase Preclinical
Structure Type MOL
InChI Key PRDURIVLPFOEKA-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
4.60
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.63
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 C21H21F3N4O2
MW 418.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.88

Activity Summary

IC50 3 meas. best 7.8
EC50 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.92 8.44 1.2 2
Unchecked
CHEMBL612545
 IC50 7.8 6.4733 16.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 1.2 nM 8.92 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Plasmodium falciparum EC50 = 11.0 nM 7.96 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Unchecked IC50 = 16.0 nM 7.8 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936
Unchecked IC50 = 30.0 nM 7.52 Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... 33876936
Unchecked IC50 = 80000.0 nM 4.1 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