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Compound Detail

CHEMBL5837805

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CCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1c(C)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5837805
Phase Preclinical
Structure Type MOL
InChI Key QRBHBDOLPLEKQK-HNNXBMFYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
4.54
ALogP
6
HBA
1
HBD
78.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28F2N4O3
MW 458.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.38

Activity Summary

IC50 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 9.0 8.61 1.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 1.0 nM 9.0 Enzymatic Assay: Assay 2: The enzymatic assay couples DHODH activity with bleach... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 1.0 nM 9.0 Enzymatic Assay—2: The enzymatic assay couples DHODH activity with bleaching of ... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 6.0 nM 8.22 Enzymatic Assay: Assay 1: The enzymatic assay couples DHODH activity with bleach... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 6.0 nM 8.22 Enzymatic Assay—1: The enzymatic assay couples DHODH activity with bleaching of ... -

Data from ChEMBL 36 via Core Engine