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Compound Detail

CHEMBL6057870

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CCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccc(CC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6057870
Phase Preclinical
Structure Type MOL
InChI Key NPTAVEUBIUEJIN-INIZCTEOSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
4.65
ALogP
6
HBA
1
HBD
78.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
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 -1.36

Activity Summary

IC50 4 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 8.26 7.49 5.5 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 5.5 nM 8.26 Enzymatic Assay: Assay 2: The enzymatic assay couples DHODH activity with bleach... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 5.5 nM 8.26 Enzymatic Assay—2: The enzymatic assay couples DHODH activity with bleaching of ... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 190.0 nM 6.72 Enzymatic Assay: Assay 1: The enzymatic assay couples DHODH activity with bleach... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 190.0 nM 6.72 Enzymatic Assay—1: The enzymatic assay couples DHODH activity with bleaching of ... -

Data from ChEMBL 36 via Core Engine