Compound Detail
CHEMBL608197
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CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@@H](O)C[C@]3(O)C(=O)O[C@H](C)[C@H]3O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL608197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHJZOTNXFNMAJF-HBKGSMMCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
672.9
MW (Da)
4.99
ALogP
10
HBA
6
HBD
166.1
PSA (Ų)
0.06
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase CHEMBL614865 | IC50 | 8.07 | 8.07 | 8.5 | 1 |
| Bos taurus CHEMBL613489 | IC50 | 7.42 | 7.42 | 38.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 8.47 | nM | 8.07 | Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine h... | 11266168 |
| Bos taurus | IC50 | = | 38.3 | nM | 7.42 | Inhibition of NADH-ubiquinone oxidoreductase using decylubiquinone (DB) acceptor | 11266168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11266168 | 10.1016/s0960-894x(01)00036-1 | Bos taurus | 3 |
| 11266168 | 10.1016/s0960-894x(01)00036-1 | Mitochondrial complex I; NADH oxidoreductase | 1 |
Data from ChEMBL 36 via Core Engine