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Compound Detail

CHEMBL1956499

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Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2nc(CCO)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956499
Phase Preclinical
Structure Type MOL
InChI Key LIAQMOCYAMEAAR-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
2.73
ALogP
6
HBA
2
HBD
75.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14F3N5O
MW 337.31
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.88

Activity Summary

EC50 1 meas. best 6.32
IC50 1 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.32 6.32 480.0 1
Dihydroorotate dehydrogenase
CHEMBL3486
 IC50 6.03 6.03 930.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.9 mL.min-1.g-1 Mus musculus
CL 5.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 480.0 nM 6.32 Antimalarial activity against Plasmodium falciparum 3D7 by [3H]hypoxanthine inco... 21696174
Dihydroorotate dehydrogenase IC50 = 930.0 nM 6.03 Inhibition of Plasmodium falciparum C-terminal hexa-His tagged DHODH expressed i... 21696174

Literature References

PubMed DOI Target Context # Activities
21696174 10.1021/jm200592f No relevant target 2
21696174 10.1021/jm200592f Liver 1
21696174 10.1021/jm200592f Liver microsomes 1
21696174 10.1021/jm200592f Plasma 1
21696174 10.1021/jm200592f Plasmodium falciparum 1
21696174 10.1021/jm200592f Dihydroorotate dehydrogenase (quinone), mitochondrial 1
21696174 10.1021/jm200592f Unchecked 1
21696174 10.1021/jm200592f Dihydroorotate dehydrogenase 1

Data from ChEMBL 36 via Core Engine