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Compound Detail

CHEMBL5987725

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CCC[C@H](C)Oc1cc(-n2nc(C)n(C(C)C)c2=O)c(F)cc1C(=O)Nc1ccccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5987725
Phase Preclinical
Structure Type MOL
InChI Key VVLZBZOKSOVACG-KRWDZBQOSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
5.19
ALogP
6
HBA
1
HBD
78.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31FN4O3
MW 454.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.52

Activity Summary

IC50 4 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 7.96 7.71 11.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 11.0 nM 7.96 Enzymatic Assay: Assay 2: The enzymatic assay couples DHODH activity with bleach... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 11.0 nM 7.96 Enzymatic Assay—2: The enzymatic assay couples DHODH activity with bleaching of ... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 35.0 nM 7.46 Enzymatic Assay: Assay 1: The enzymatic assay couples DHODH activity with bleach... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 35.0 nM 7.46 Enzymatic Assay—1: The enzymatic assay couples DHODH activity with bleaching of ... -

Data from ChEMBL 36 via Core Engine