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Compound Detail

CHEMBL1929448

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CCOc1cccc(-c2ccc(NC(=O)/C(C#N)=C(\O)CC)cc2C(=O)OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1929448
Phase Preclinical
Structure Type MOL
InChI Key WUPLBVXSBHSLCA-VXPUYCOJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
4.22
ALogP
6
HBA
2
HBD
108.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O5
MW 394.43
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 7.23 7.23 59.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 59.0 nM 7.23 Inhibition of human dihydroorotate dehydrogenase 22078215

Literature References

PubMed DOI Target Context # Activities
22078215 10.1016/j.bmcl.2011.10.052 Dihydroorotate dehydrogenase (quinone), mitochondrial 1

Data from ChEMBL 36 via Core Engine