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Compound Detail

CHEMBL5986568

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C=CCC(C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1C(=O)Nc1ccc(N)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5986568
Phase Preclinical
Structure Type MOL
InChI Key RGKIKGUZGKQAAO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
3.76
ALogP
7
HBA
2
HBD
104.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28FN5O3
MW 453.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.39

Activity Summary

IC50 2 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydroorotate dehydrogenase (quinone), mitochondrial
CHEMBL1966
 IC50 7.67 7.67 21.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 21.2 nM 7.67 Enzymatic Assay: Assay 2: The enzymatic assay couples DHODH activity with bleach... -
Dihydroorotate dehydrogenase (quinone), mitochondrial IC50 = 21.2 nM 7.67 Enzymatic Assay—2: The enzymatic assay couples DHODH activity with bleaching of ... -

Data from ChEMBL 36 via Core Engine