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Compound Detail

CHEMBL349577

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O=C(O)C1=C(C(=O)Nc2ccc(-c3cccc4ccccc34)cc2C(F)(F)F)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL349577
Phase Preclinical
Structure Type MOL
InChI Key NRTPIPPVPSTKAB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
6.03
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.54
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 C24H18F3NO3
MW 425.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.63

Activity Summary

IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 180.0 nM 6.75 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