Compound Detail
CHEMBL483161
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Basic Information
| ChEMBL ID | CHEMBL483161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUDQXOMZBLEWBH-KAMYIIQDSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
342.8
MW (Da)
4.31
ALogP
4
HBA
2
HBD
82.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Ki 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Dihydroorotate dehydrogenase CHEMBL3486 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Dihydroorotate dehydrogenase CHEMBL3486 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | Ki | = | 25.0 | nM | 7.6 | Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase | 19351152 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 200.0 | nM | 6.7 | Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase | 19351152 |
| Dihydroorotate dehydrogenase | Ki | = | 1000.0 | nM | 6.0 | Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate de... | 19351152 |
| Dihydroorotate dehydrogenase | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of ubiquinone binding site of Plasmodium falciparum dihydroorotate de... | 19351152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19351152 | 10.1021/jm800963t | Dihydroorotate dehydrogenase | 2 |
| 19351152 | 10.1021/jm800963t | Dihydroorotate dehydrogenase (quinone), mitochondrial | 2 |
Data from ChEMBL 36 via Core Engine