Compound Detail
CHEMBL193371
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Basic Information
| ChEMBL ID | CHEMBL193371 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOGSHDUZMWCNCO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
426.2
MW (Da)
4.06
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL2383 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL2991 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 41.0 | nM | 7.39 | Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogen... | 16143532 |
| ADMET | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity (proliferation) against human peripheral blood mononuclear c... | 16143532 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 1200.0 | nM | 5.92 | Inhibitory activity against rat dihydroorotate dehydrogenase | 16143532 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 1800.0 | nM | 5.75 | Inhibitory activity against mouse dihydroorotate dehydrogenase | 16143532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16143532 | 10.1016/j.bmcl.2005.07.053 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 3 |
| 16143532 | 10.1016/j.bmcl.2005.07.053 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine