Compound Detail
CHEMBL39971
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Basic Information
| ChEMBL ID | CHEMBL39971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVXOIUSRSYFESI-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
5.11
ALogP
3
HBA
1
HBD
63.1
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.54
Ki 1 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | Ki | = | 48.0 | nM | 7.32 | Inhibition measurement of orotate formation from radiolabeled dihydroorotate, us... | - |
| ADMET | IC50 | = | 290.0 | nM | 6.54 | Ability to inhibit proliferation in human lymphocytes by mixed lymphocyte reacti... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00252-O | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| - | 10.1016/0960-894X(95)00252-O | ADMET | 1 |
Data from ChEMBL 36 via Core Engine