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Compound Detail

CHEMBL1929450

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CC/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(OC)c2)c(C(=O)OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1929450
Phase Preclinical
Structure Type MOL
InChI Key VNVNQFDJQZJISQ-HNENSFHCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
3.83
ALogP
6
HBA
2
HBD
108.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O5
MW 380.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 7.58 7.58 26.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 26.0 nM 7.58 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