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Compound Detail

CHEMBL141732

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N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141732
Phase Preclinical
Structure Type MOL
InChI Key IKNOIAXAHSRIGK-QXMHVHEDSA-N
4
Targets
8
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

296.2
MW (Da)
3.39
ALogP
3
HBA
2
HBD
73.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11F3N2O2
MW 296.25
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.56

Activity Summary

IC50 6 meas. best 7.68
Ki 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 Ki 7.85 7.85 14.0 1
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL2383
 IC50 7.68 7.68 21.0 2
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL2991
 IC50 7.33 7.33 47.0 1
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 6.93 6.93 117.0 1
Dihydroorotate dehydrogenase
CHEMBL3486
 Ki 4.96 4.96 11000.0 1
Dihydroorotate dehydrogenase
CHEMBL3486
 IC50 4.03 4.03 92500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 28.0 hr Mus musculus
T1/2 8.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial Ki = 14.0 nM 7.85 Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase 19351152
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 21.0 nM 7.68 Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in r... 8917650
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 21.0 nM 7.68 Inhibition of rat DHODH 16979340
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 47.0 nM 7.33 Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse 8917650
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 117.0 nM 6.93 Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase 19351152
Dihydroorotate dehydrogenase Ki = 11000.0 nM 4.96 Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate de... 19351152
Dihydroorotate dehydrogenase IC50 = 92500.0 nM 4.03 Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate de... 19351152

Literature References

PubMed DOI Target Context # Activities
8917650 10.1021/jm9604437 Mus musculus 2
8917650 10.1021/jm9604437 Rattus norvegicus 2
8917650 10.1021/jm9604437 Dihydroorotate dehydrogenase (quinone), mitochondrial 2
19351152 10.1021/jm800963t Dihydroorotate dehydrogenase (quinone), mitochondrial 2
19351152 10.1021/jm800963t Dihydroorotate dehydrogenase 2
16979340 10.1016/j.bmcl.2006.08.125 Dihydroorotate dehydrogenase (quinone), mitochondrial 1
- 10.1007/s00044-010-9323-4 Dihydroorotate dehydrogenase 1

Data from ChEMBL 36 via Core Engine