Compound Detail
CHEMBL3980689
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CSc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL3980689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMRINXCTJKXHOY-MPZWGZMNSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
0.92
ALogP
8
HBA
5
HBD
128.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 7.79 | 6.98 | 16.3 | 2 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 73.2 | mL.min-1.g-1 | Mus musculus |
| F | 11.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 16.3 | nM | 7.79 | Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in [14C]... | 33581390 |
| Sodium/glucose cotransporter 1 | IC50 | = | 109.0 | nM | 6.96 | Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction in [14C]... | 33581390 |
| Sodium/glucose cotransporter 2 | IC50 | = | 679.0 | nM | 6.17 | Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in uptak... | - |
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