Compound Detail
CHEMBL2181269
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COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C(O)C(O)C(C)(C)O4
Basic Information
| ChEMBL ID | CHEMBL2181269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KANDATZVPJBSEB-OGQIYBCISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
2.39
ALogP
8
HBA
2
HBD
103.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.28 | 5.28 | 5310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5310.0 | nM | 5.28 | Inhibition of complex 1 in bovine heart mitochondrial membranes in presence of N... | 32459967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23186287 | 10.1021/jm301488q | NON-PROTEIN TARGET | 1 |
| 32459967 | 10.1021/acs.jnatprod.9b01224 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine