Compound Detail
CHEMBL145455
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CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCC(O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL145455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKPIIYAYSXXUDC-OKFJYEHJSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
622.9
MW (Da)
7.86
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.02 | 8.82 | 0.9 | 3 |
| Mitochondrial complex I; NADH oxidoreductase CHEMBL614865 | IC50 | 9.02 | 9.02 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 0.95 | nM | 9.02 | Inhibition of NADH oxidase activity. | 11123988 |
| Unchecked | IC50 | = | 0.95 | nM | 9.02 | Inhibition of NADH-oxidase activity of electron transport protein complex 1 in s... | 9722484 |
| Unchecked | IC50 | = | 1.9 | nM | 8.72 | Inhibition of NADH decylubiquinone (DB) oxidoreductase activity. | 11123988 |
| Unchecked | IC50 | = | 1.9 | nM | 8.72 | Inhibition of NADH-ubiquinone oxidoreductase activity of electron transport prot... | 9722484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11123988 | 10.1021/jm000911j | Unchecked | 3 |
| 11123988 | 10.1021/jm000911j | Mitochondrial complex I; NADH oxidoreductase | 2 |
| 9722484 | 10.1021/np980079+ | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine