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Compound Detail

CHEMBL142996

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N#C/C(C(=O)Nc1ccc(-c2ccccc2)cc1)=C(/O)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL142996
Phase Preclinical
Structure Type MOL
InChI Key CAGGGMPTWTUYHZ-ZCXUNETKSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
4.04
ALogP
3
HBA
2
HBD
73.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O2
MW 304.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.12

Activity Summary

IC50 4 meas. best 7.28
Ki 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 Ki 8.15 8.15 7.0 1
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 7.28 7.28 53.0 1
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL2383
 IC50 5.83 5.83 1480.0 1
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL2991
 IC50 5.8 5.8 1580.0 1
Dihydroorotate dehydrogenase
CHEMBL3486
 Ki 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial Ki = 7.0 nM 8.15 Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase 19351152
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 53.0 nM 7.28 Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase 19351152
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 1480.0 nM 5.83 Inhibitory concentration tested against enzyme dihydroorotate dehydrogenase in r... 8917650
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 1580.0 nM 5.8 Inhibitory concentration tested on enzyme dihydroorotate dehydrogenase in mouse 8917650
Dihydroorotate dehydrogenase Ki = 26000.0 nM 4.58 Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate de... 19351152

Literature References

PubMed DOI Target Context # Activities
8917650 10.1021/jm9604437 Dihydroorotate dehydrogenase (quinone), mitochondrial 2
19351152 10.1021/jm800963t Dihydroorotate dehydrogenase 2
19351152 10.1021/jm800963t Dihydroorotate dehydrogenase (quinone), mitochondrial 2
8917650 10.1021/jm9604437 Mus musculus 1
8917650 10.1021/jm9604437 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine