Compound Detail
CHEMBL4091589
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COc1ccc(CCC(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)cc1
Basic Information
| ChEMBL ID | CHEMBL4091589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPJWMOACSFFYFG-DGHBBABESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
0.14
ALogP
10
HBA
7
HBD
177.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 7.67 | 7.67 | 21.3 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 4.86 | 4.86 | 13800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 21.3 | nM | 7.67 | Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-d... | 28098449 |
| Sodium/glucose cotransporter 1 | IC50 | = | 13800.0 | nM | 4.86 | Inhibition of human SGLT1 expressed in HEK293 cells assessed as reduction in 2-d... | 28098449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28098449 | 10.1021/acs.jmedchem.6b01134 | Sodium/glucose cotransporter 2 | 2 |
| 28098449 | 10.1021/acs.jmedchem.6b01134 | Sodium/glucose cotransporter 1 | 2 |
| 28098449 | 10.1021/acs.jmedchem.6b01134 | Unchecked | 2 |
| 28098449 | 10.1021/acs.jmedchem.6b01134 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine