Compound Detail
CHEMBL2323694
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CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCNCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL2323694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLGGPHXVLBTVEQ-HUSNPGIHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
617.7
MW (Da)
-0.05
ALogP
10
HBA
7
HBD
189.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL5374 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 5.76 | 5.76 | 1730.0 | 1 |
| Sodium/glucose cotransporter 2 CHEMBL4316 | IC50 | 5.37 | 5.37 | 4280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 1 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-A... | 23273606 |
| Sodium/glucose cotransporter 1 | IC50 | = | 104.0 | nM | 6.98 | Inhibition of rat SGLT1 | 23273606 |
| Sodium/glucose cotransporter 2 | IC50 | = | 1730.0 | nM | 5.76 | Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-A... | 23273606 |
| Sodium/glucose cotransporter 2 | IC50 | = | 4280.0 | nM | 5.37 | Inhibition of rat SGLT2 | 23273606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23273606 | 10.1016/j.bmc.2012.11.041 | Rattus norvegicus | 8 |
| 23273606 | 10.1016/j.bmc.2012.11.041 | ADMET | 2 |
| 23273606 | 10.1016/j.bmc.2012.11.041 | Unchecked | 2 |
| 23273606 | 10.1016/j.bmc.2012.11.041 | Sodium/glucose cotransporter 2 | 2 |
| 23273606 | 10.1016/j.bmc.2012.11.041 | Sodium/glucose cotransporter 1 | 2 |
| 23273606 | 10.1016/j.bmc.2012.11.041 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine