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Compound Detail

CHEMBL157164

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CC(C)(C)c1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)cc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157164
Phase Preclinical
Structure Type MOL
InChI Key LNLNINYEZCZTON-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
5.81
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24ClNO3
MW 397.90
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 80.0 nM 7.1 In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH) 14684297

Literature References

PubMed DOI Target Context # Activities
14684297 10.1016/j.bmcl.2003.10.021 Dihydroorotate dehydrogenase (quinone), mitochondrial 1

Data from ChEMBL 36 via Core Engine