Compound Detail
CHEMBL4785821
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Cc1c(Cc2ccc(OC(C)C)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1C
Basic Information
| ChEMBL ID | CHEMBL4785821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEGCGQKAJATODU-YRIDSSQKSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
0.29
ALogP
9
HBA
4
HBD
126.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 4.87 | 4.87 | 13600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.73 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in [14C]... | 33581390 |
| Sodium/glucose cotransporter 1 | IC50 | = | 13600.0 | nM | 4.87 | 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 | 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 |
| 33581390 | 10.1016/j.bmc.2021.116033 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine