Compound Detail
CHEMBL5891802
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CCC[C@H](C)Oc1cc(-n2nc(C)n(C(C)C)c2=O)c(F)cc1C(=O)Nc1c(F)cccc1F
Basic Information
| ChEMBL ID | CHEMBL5891802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTXYXRKTKLXTRL-AWEZNQCLSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
5.16
ALogP
6
HBA
1
HBD
78.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 7.77 | 7.385 | 17.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 17.0 | nM | 7.77 | Enzymatic Assay: Assay 2: The enzymatic assay couples DHODH activity with bleach... | - |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 17.0 | nM | 7.77 | Enzymatic Assay2: The enzymatic assay couples DHODH activity with bleaching of ... | - |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 100.0 | nM | 7.0 | Enzymatic Assay: Assay 1: The enzymatic assay couples DHODH activity with bleach... | - |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 100.0 | nM | 7.0 | Enzymatic Assay1: The enzymatic assay couples DHODH activity with bleaching of ... | - |
Data from ChEMBL 36 via Core Engine