Compound Detail
CHEMBL2269125
(17S, 18S, 21S, 22R)-reticulation-1 Enter ChEMBL ID:
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CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@@H](O)CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1
Basic Information
| ChEMBL ID | CHEMBL2269125 |
| Name | (17S, 18S, 21S, 22R)-reticulation-1 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDGWQMLWIGDEKO-RMZJEPJKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
593.0
MW (Da)
9.90
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.07
QED
2
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NADH-ubiquinone oxidoreductase chain 1 CHEMBL4497 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NADH-ubiquinone oxidoreductase chain 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of Bos taurus (bovine) mitochodrial complex 1 isolated from heart sub... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/j.tet.2004.09.011 | NADH-ubiquinone oxidoreductase chain 1 | 1 |
Data from ChEMBL 36 via Core Engine