Compound Detail
CHEMBL80522
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CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C(C)C(=O)C(OC)=C(OC)C3=O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL80522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAPNHSVXBAWFHD-QQSYFFQDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
691.0
MW (Da)
8.99
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase CHEMBL614865 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 1.2 | nM | 8.92 | Inhibition of complex I activity was determined by NADH oxidase assay using bovi... | 12824040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12824040 | 10.1016/s0960-894x(03)00439-6 | Mitochondrial complex I; NADH oxidoreductase | 1 |
Data from ChEMBL 36 via Core Engine