Compound Detail
CHEMBL2323686
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CC(=O)Nc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL2323686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHPKNOZPWYBORM-UVPIGPOJSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
0.26
ALogP
8
HBA
6
HBD
157.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 6.41 | 6.41 | 392.0 | 1 |
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 5.51 | 5.51 | 3090.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 268.45 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 179.11 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 1 | IC50 | = | 392.0 | nM | 6.41 | Inhibition of human SGLT1 expressed in COS7 cells assessed as inhibition [14C]-A... | 23273606 |
| Sodium/glucose cotransporter 2 | IC50 | = | 3090.0 | nM | 5.51 | Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-A... | 23273606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23273606 | 10.1016/j.bmc.2012.11.041 | Rattus norvegicus | 2 |
| 23273606 | 10.1016/j.bmc.2012.11.041 | Caco-2 | 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 |
Data from ChEMBL 36 via Core Engine