Compound Detail
CHEMBL13710
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CCCCCCCCCC[C@H](O)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@@H](C)OC3=O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL13710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBABCNBNDNGODA-UXYZVLHJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
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 1 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase CHEMBL614865 | IC50 | 9.24 | 9.24 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex I; NADH oxidoreductase | IC50 | = | 0.58 | nM | 9.24 | Concentration required for the inhibition of NADH oxidase in submitochondrial pa... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00171-6 | Mitochondrial complex I; NADH oxidoreductase | 1 |
Data from ChEMBL 36 via Core Engine