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Compound Detail

CHEMBL6034462

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

Basic Information

ChEMBL ID CHEMBL6034462
Phase Preclinical
Structure Type MOL
InChI Key UTLSITVAJJJQMF-AWEZNQCLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
3.62
ALogP
6
HBA
1
HBD
78.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33FN4O3
MW 420.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.32

Activity Summary

IC50 2 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 6.67 6.67 213.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 213.0 nM 6.67 Enzymatic Assay: Assay 2: The enzymatic assay couples DHODH activity with bleach... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 213.0 nM 6.67 Enzymatic Assay—2: The enzymatic assay couples DHODH activity with bleaching of ... -

Data from ChEMBL 36 via Core Engine