Compound Detail
CHEMBL461200
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CCCCCCCC[C@@H]1OC(=O)[C@@]2(C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1
Basic Information
| ChEMBL ID | CHEMBL461200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKZVBVYRBHDNAB-JYXHHOTNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
2.93
ALogP
9
HBA
4
HBD
142.8
PSA (Ų)
0.17
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.48 | 5.22 | 3300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of Saccharomyces cerevisiae alpha-glucosidase | 18783210 |
| Unchecked | IC50 | = | 10900.0 | nM | 4.96 | Inhibition of Bacillus stearothermophilus alpha-glucosidase | 18783210 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18783210 | 10.1021/jm800621x | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine