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Compound Detail

CHEMBL154623

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O=C(O)C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL154623
Phase Preclinical
Structure Type MOL
InChI Key HXVDQTDBVMYWOO-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

463.3
MW (Da)
5.31
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12F7NO4
MW 463.31
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.59

Activity Summary

IC50 7 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 8.15 8.15 7.0 4
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL2383
 IC50 7.11 7.11 78.0 1
ADMET
CHEMBL612558
 IC50 6.49 6.49 327.0 1
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL2991
 IC50 6.38 6.38 422.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 7.0 nM 8.15 In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH) 14684297
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 7.0 nM 8.15 Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogen... 16143532
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 7.0 nM 8.15 Inhibitory activity against human DHODH 16480261
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 7.0 nM 8.15 Inhibition of human DHODH 33569941
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 78.0 nM 7.11 Inhibitory activity against rat dihydroorotate dehydrogenase 16143532
ADMET IC50 = 327.0 nM 6.49 Inhibitory activity (proliferation) against human peripheral blood mononuclear c... 16143532
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 422.0 nM 6.38 Inhibitory activity against mouse dihydroorotate dehydrogenase 16143532

Literature References

PubMed DOI Target Context # Activities
16143532 10.1016/j.bmcl.2005.07.053 Dihydroorotate dehydrogenase (quinone), mitochondrial 3
14684297 10.1016/j.bmcl.2003.10.021 Dihydroorotate dehydrogenase (quinone), mitochondrial 1
16143532 10.1016/j.bmcl.2005.07.053 ADMET 1
16480261 10.1021/jm0506975 Dihydroorotate dehydrogenase (quinone), mitochondrial 1
33569941 10.1021/acs.jmedchem.0c01901 Dihydroorotate dehydrogenase (quinone), mitochondrial 1

Data from ChEMBL 36 via Core Engine