Compound Detail
CHEMBL200394
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COc1ccc(CCc2c[nH]c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL200394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZETFQCZSERGWIR-DODNOZFWSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
1.14
ALogP
7
HBA
5
HBD
124.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 6.79 | 6.79 | 163.0 | 2 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 6.21 | 6.21 | 611.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 163.0 | nM | 6.79 | Inhibitory activity towards human SGLT2 expressed in CHO-K1 cells | 16198559 |
| Sodium/glucose cotransporter 2 | IC50 | = | 163.0 | nM | 6.79 | Inhibitory activity against SGLT2 expressed in CHO-K1 cells | 16380256 |
| Sodium/glucose cotransporter 1 | IC50 | = | 611.0 | nM | 6.21 | Inhibitory activity towards human SGLT1 expressed in CHO-K1 cells | 16198559 |
| Sodium/glucose cotransporter 1 | IC50 | = | 611.0 | nM | 6.21 | Inhibitory activity against SGLT1 expressed in CHO-K1 cells | 16380256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16198559 | 10.1016/j.bmcl.2005.08.067 | Sodium/glucose cotransporter 1 | 1 |
| 16198559 | 10.1016/j.bmcl.2005.08.067 | Sodium/glucose cotransporter 2 | 1 |
| 16380256 | 10.1016/j.bmcl.2005.12.006 | Sodium/glucose cotransporter 2 | 1 |
| 16380256 | 10.1016/j.bmcl.2005.12.006 | Sodium/glucose cotransporter 1 | 1 |
Data from ChEMBL 36 via Core Engine