Compound Detail
CHEMBL145485
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CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3=C[C@H](C)OC3=O)OC(C)=O)OC(C)=O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL145485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSROKWVIBRHQHL-GSSHLXOESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
749.0
MW (Da)
9.57
ALogP
10
HBA
0
HBD
123.7
PSA (Ų)
0.04
QED
2
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase CHEMBL614865 | IC50 | 8.84 | 8.84 | 1.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.72 | 5.72 | 1890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 1.46 | nM | 8.84 | Inhibition of NADH oxidase activity. | 11123988 |
| Unchecked | IC50 | = | 1890.0 | nM | 5.72 | Inhibition of NADH decylubiquinone (DB) oxidoreductase activity. | 11123988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11123988 | 10.1021/jm000911j | Mitochondrial complex I; NADH oxidoreductase | 2 |
| 11123988 | 10.1021/jm000911j | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine