Compound Detail
CHEMBL439797
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CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCC[C@@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
Basic Information
| ChEMBL ID | CHEMBL439797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNODZYPOIPVPRF-GRSBAPKZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
596.9
MW (Da)
7.06
ALogP
7
HBA
4
HBD
116.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase CHEMBL614865 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.58 | 7.58 | 26.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 2.3 | nM | 8.64 | Inhibitory activity against NADH oxidase in beef heart mitochondrial complex I. | 14592516 |
| Unchecked | IC50 | = | 26.1 | nM | 7.58 | Inhibitory activity against NADH/DH oxidoreductase in beef heart mitochondrial c... | 14592516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14592516 | 10.1016/j.bmcl.2003.08.045 | Mitochondrial complex I; NADH oxidoreductase | 2 |
| 14592516 | 10.1016/j.bmcl.2003.08.045 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine