Compound Detail
CHEMBL3928205
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Basic Information
| ChEMBL ID | CHEMBL3928205 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHZYYWLZLNMVOG-FSJBWODESA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
413.9
MW (Da)
5.80
ALogP
5
HBA
1
HBD
65.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 7.62 | 7.615 | 24.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.61 | 5.9867 | 244.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 24.0 | nM | 7.62 | Inhibition of recombinant human DHODH by DCIP-based assay | - |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 24.4 | nM | 7.61 | Method for Testing Activities of Compounds at Enzyme Level: Principles of activi... | - |
| NON-PROTEIN TARGET | IC50 | = | 244.0 | nM | 6.61 | Cytotoxicity against human HCT116 cells assessed as decrease in cell proliferati... | - |
| NON-PROTEIN TARGET | IC50 | = | 536.0 | nM | 6.27 | Cytotoxicity against human BxPC3 cells assessed as decrease in cell proliferatio... | - |
| NON-PROTEIN TARGET | IC50 | = | 8302.0 | nM | 5.08 | Cytotoxicity against human WI38 cells assessed as decrease in cell proliferation... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00179C | NON-PROTEIN TARGET | 3 |
| - | 10.1039/C6MD00179C | Dihydroorotate dehydrogenase (quinone), mitochondrial | 1 |
| - | 10.1039/C6MD00179C | HCT-116 | 1 |
| - | 10.1039/C6MD00179C | BXPC-3 | 1 |
Data from ChEMBL 36 via Core Engine