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Compound Detail

CHEMBL4785347

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Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785347
Phase Preclinical
Structure Type MOL
InChI Key WEWSDZYNEXMELN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
6.90
ALogP
2
HBA
0
HBD
30.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H14F5NO
MW 427.37
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.01

Activity Summary

IC50 1 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 7.13 7.13 74.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 74.0 nM 7.13 Inhibition of human DHODH 33007394

Literature References

PubMed DOI Target Context # Activities
33007394 10.1016/j.bmcl.2020.127589 Dihydroorotate dehydrogenase (quinone), mitochondrial 1
33007394 10.1016/j.bmcl.2020.127589 MOLM-13 1

Data from ChEMBL 36 via Core Engine