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Compound Detail

CHEMBL4852452

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Cc1c(C(=O)NC(C)c2nc[nH]n2)[nH]c(Cl)c1Cc1ccc(C(F)(F)F)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852452
Phase Preclinical
Structure Type MOL
InChI Key KQZNUSVGQYEDGA-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.8
MW (Da)
3.59
ALogP
4
HBA
3
HBD
99.3
PSA (Ų)
0.60
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 C17H16ClF3N6O
MW 412.80
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.20

Activity Summary

IC50 5 meas. best 7.2
EC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.4 7.145 40.0 2
Unchecked
CHEMBL612545
 IC50 7.2 6.326 63.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 40.0 nM 7.4 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Unchecked IC50 = 63.0 nM 7.2 Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... 33876936
Unchecked IC50 = 100.0 nM 7.0 Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... 33876936
Plasmodium falciparum EC50 = 130.0 nM 6.89 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Unchecked IC50 = 200.0 nM 6.7 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936
Unchecked IC50 = 290.0 nM 6.54 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936
Unchecked IC50 = 64000.0 nM 4.19 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 6
33876936 10.1021/acs.jmedchem.1c00173 Plasmodium falciparum 4
33876936 10.1021/acs.jmedchem.1c00173 Dihydroorotate dehydrogenase (quinone), mitochondrial 2

Data from ChEMBL 36 via Core Engine