Compound Detail
CHEMBL144981
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CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCCC(=O)CC3=C[C@H](C)OC3=O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL144981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAHJGPSYZILCHQ-DQOXXXPWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
620.9
MW (Da)
8.07
ALogP
7
HBA
2
HBD
102.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase CHEMBL614865 | IC50 | 9.38 | 9.38 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.35 | 9.35 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 0.42 | nM | 9.38 | Inhibition of NADH oxidase activity. | 11123988 |
| Unchecked | IC50 | = | 0.45 | nM | 9.35 | Inhibition of NADH decylubiquinone (DB) oxidoreductase activity. | 11123988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11123988 | 10.1021/jm000911j | Unchecked | 3 |
| 11123988 | 10.1021/jm000911j | Mitochondrial complex I; NADH oxidoreductase | 2 |
Data from ChEMBL 36 via Core Engine