Compound Detail
CHEMBL3922925
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Basic Information
| ChEMBL ID | CHEMBL3922925 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PECKKMGQIMUQTD-UFFVCSGVSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
385.9
MW (Da)
4.94
ALogP
5
HBA
1
HBD
65.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966 | IC50 | 8.1 | 8.09 | 8.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.27 | 6.2433 | 54.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 8.0 | nM | 8.1 | Inhibition of recombinant human DHODH by DCIP-based assay | - |
| Dihydroorotate dehydrogenase (quinone), mitochondrial | IC50 | = | 8.4 | nM | 8.08 | Method for Testing Activities of Compounds at Enzyme Level: Principles of activi... | - |
| NON-PROTEIN TARGET | IC50 | = | 54.0 | nM | 7.27 | Cytotoxicity against human HCT116 cells assessed as decrease in cell proliferati... | - |
| NON-PROTEIN TARGET | IC50 | = | 203.0 | nM | 6.69 | Cytotoxicity against human BxPC3 cells assessed as decrease in cell proliferatio... | - |
| NON-PROTEIN TARGET | IC50 | = | 17020.0 | nM | 4.77 | 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