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Compound Detail

CHEMBL4850090

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Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cc(C(N)=O)[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850090
Phase Preclinical
Structure Type MOL
InChI Key YOVYZOJIMZERTC-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
2.64
ALogP
4
HBA
4
HBD
129.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19F3N6O2
MW 420.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.08

Activity Summary

IC50 5 meas. best 6.64
EC50 3 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.62 6.57 24.0 3
Unchecked
CHEMBL612545
 IC50 6.64 5.628 230.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 24.0 nM 7.62 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Plasmodium falciparum EC50 = 51.0 nM 7.29 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Unchecked IC50 = 230.0 nM 6.64 Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... 33876936
Unchecked IC50 = 430.0 nM 6.37 Inhibition of Plasmodium vivax DHODH expressed in Escherichia coli BL21-DE3 usin... 33876936
Unchecked IC50 = 650.0 nM 6.19 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936
Plasmodium falciparum EC50 = 16000.0 nM 4.8 Antimalarial activity against drug-resistant Plasmodium falciparum 3D7 infected ... 33876936
Unchecked IC50 = 33000.0 nM 4.48 Inhibition of Plasmodium falciparum DHODH expressed in Escherichia coli BL21-DE3... 33876936
Unchecked IC50 = 35000.0 nM 4.46 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 5
33876936 10.1021/acs.jmedchem.1c00173 Plasmodium falciparum 3
33876936 10.1021/acs.jmedchem.1c00173 Dihydroorotate dehydrogenase (quinone), mitochondrial 2

Data from ChEMBL 36 via Core Engine