Compound Detail
CHEMBL145064
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CCCCCC(CCCC[C@H](OS(C)(=O)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OS(C)(=O)=O)O2)O1)OS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL145064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHKGPYCSFJSYNO-SMFLWMKNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
857.2
MW (Da)
7.81
ALogP
13
HBA
0
HBD
174.9
PSA (Ų)
0.04
QED
3
Ro5 Violations
31
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase CHEMBL614865 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 2.9 | nM | 8.54 | Inhibition of NADH oxidase activity. | 11123988 |
| Unchecked | IC50 | = | 64.0 | nM | 7.19 | 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