Compound Detail
CHEMBL4076289
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CCOc1ccc(Cc2cc([C@]34OC[C@](SC)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4076289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDXIODVNUIXRFR-ITBHCLRTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.0
MW (Da)
2.68
ALogP
7
HBA
3
HBD
88.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 7.86 | 7.86 | 13.9 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 6.34 | 6.34 | 453.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 13.9 | nM | 7.86 | Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake ... | 28447791 |
| Sodium/glucose cotransporter 1 | IC50 | = | 453.0 | nM | 6.34 | Inhibition of human SGLT1 expressed in CHO cells assessed as decrease in uptake ... | 28447791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28447791 | 10.1021/acs.jmedchem.6b01818 | Sodium/glucose cotransporter 2 | 1 |
| 28447791 | 10.1021/acs.jmedchem.6b01818 | Sodium/glucose cotransporter 1 | 1 |
| 28447791 | 10.1021/acs.jmedchem.6b01818 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine