Compound Detail
CHEMBL2159101
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Cc1cc(O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
Basic Information
| ChEMBL ID | CHEMBL2159101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVGZFGBLAOTZSN-NWDGLCLDSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
0.32
ALogP
8
HBA
6
HBD
148.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 1 CHEMBL5374 | IC50 | 6.74 | 6.74 | 183.0 | 2 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Sodium/glucose cotransporter 2 CHEMBL4316 | IC50 | 5.36 | 5.36 | 4370.0 | 2 |
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 5.16 | 5.16 | 6890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 1 | IC50 | = | 183.0 | nM | 6.74 | Inhibition of rat SGLT1 expressed in COS7 cells assessed as reduction of [14C]-A... | 23062824 |
| Sodium/glucose cotransporter 1 | IC50 | = | 183.0 | nM | 6.74 | Inhibition of rat SGLT1 | 23273606 |
| Sodium/glucose cotransporter 1 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]... | 23062824 |
| Sodium/glucose cotransporter 2 | IC50 | = | 4370.0 | nM | 5.36 | Inhibition of rat SGLT2 expressed in COS7 cells assessed as reduction of [14C]-A... | 23062824 |
| Sodium/glucose cotransporter 2 | IC50 | = | 4370.0 | nM | 5.36 | Inhibition of rat SGLT2 | 23273606 |
| Sodium/glucose cotransporter 2 | IC50 | = | 6890.0 | nM | 5.16 | Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]... | 23062824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23062824 | 10.1016/j.bmc.2012.09.037 | Rattus norvegicus | 6 |
| 23273606 | 10.1016/j.bmc.2012.11.041 | Rattus norvegicus | 4 |
| 23062824 | 10.1016/j.bmc.2012.09.037 | ADMET | 2 |
| 23062824 | 10.1016/j.bmc.2012.09.037 | Unchecked | 2 |
| 23062824 | 10.1016/j.bmc.2012.09.037 | Sodium/glucose cotransporter 2 | 2 |
| 23062824 | 10.1016/j.bmc.2012.09.037 | Sodium/glucose cotransporter 1 | 2 |
| 23273606 | 10.1016/j.bmc.2012.11.041 | ADMET | 2 |
| 23062824 | 10.1016/j.bmc.2012.09.037 | Plasma | 1 |
| 23062824 | 10.1016/j.bmc.2012.09.037 | No relevant target | 1 |
| 23273606 | 10.1016/j.bmc.2012.11.041 | Unchecked | 1 |
| 23273606 | 10.1016/j.bmc.2012.11.041 | Sodium/glucose cotransporter 2 | 1 |
| 23273606 | 10.1016/j.bmc.2012.11.041 | Sodium/glucose cotransporter 1 | 1 |
| 23273606 | 10.1016/j.bmc.2012.11.041 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine