Compound Detail
CHEMBL157105
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Basic Information
| ChEMBL ID | CHEMBL157105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTGXLCZUWFYELR-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
427.3
MW (Da)
5.03
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.66
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 7.48 | 7.48 | 33.0 | 3 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL2383 | IC50 | 6.3 | 6.3 | 504.0 | 1 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL2991 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 33.0 | nM | 7.48 | In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH) | 14684297 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 33.0 | nM | 7.48 | Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogen... | 16143532 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 33.0 | nM | 7.48 | Inhibitory activity against human DHODH | 16480261 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 504.0 | nM | 6.3 | Inhibitory activity against rat dihydroorotate dehydrogenase | 16143532 |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory activity against mouse dihydroorotate dehydrogenase | 16143532 |
| ADMET | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory activity (proliferation) against human peripheral blood mononuclear c... | 16143532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16143532 | 10.1016/j.bmcl.2005.07.053 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 3 |
| 14684297 | 10.1016/j.bmcl.2003.10.021 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| 16143532 | 10.1016/j.bmcl.2005.07.053 | ADMET | 1 |
| 16480261 | 10.1021/jm0506975 | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine