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Compound Detail

CHEMBL6030009

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CCCc1ccccc1NC(=O)c1cc(F)c(-n2nc(CC)n(C)c2=O)cc1O[C@@H](C)CCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6030009
Phase Preclinical
Structure Type MOL
InChI Key FBMIAWIOQFAUDD-KRWDZBQOSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
5.04
ALogP
6
HBA
1
HBD
78.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33FN4O3
MW 468.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.29

Activity Summary

IC50 4 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 7.54 7.48 29.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 29.0 nM 7.54 Enzymatic Assay: Assay 1: The enzymatic assay couples DHODH activity with bleach... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 29.0 nM 7.54 Enzymatic Assay—1: The enzymatic assay couples DHODH activity with bleaching of ... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 37.7 nM 7.42 Enzymatic Assay: Assay 2: The enzymatic assay couples DHODH activity with bleach... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 37.7 nM 7.42 Enzymatic Assay—2: The enzymatic assay couples DHODH activity with bleaching of ... -

Data from ChEMBL 36 via Core Engine