Compound Detail
CHEMBL3960449
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Cc1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(OC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL3960449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQFYTOQBHMPXFY-NUABRCLCSA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
0.27
ALogP
8
HBA
5
HBD
137.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 8.0 | 7.37 | 10.0 | 2 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 5.56 | 5.56 | 2780.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6.417 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 30.55 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 68.13 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.1 | mL.min-1.g-1 | Mus musculus |
| CL | 1.44 | mL.min-1.g-1 | Homo sapiens |
| F | - | % | Rattus norvegicus |
| F | 0.43 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in [14C]... | 33581390 |
| Sodium/glucose cotransporter 2 | IC50 | = | 181.0 | nM | 6.74 | Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in uptak... | - |
| Sodium/glucose cotransporter 1 | IC50 | = | 2780.0 | nM | 5.56 | Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction in [14C]... | 33581390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33581390 | 10.1016/j.bmc.2021.116033 | ADMET | 7 |
| 33581390 | 10.1016/j.bmc.2021.116033 | Sodium/glucose cotransporter 2 | 1 |
| 33581390 | 10.1016/j.bmc.2021.116033 | Sodium/glucose cotransporter 1 | 1 |
| 33581390 | 10.1016/j.bmc.2021.116033 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine