Compound Detail
CHEMBL4111780
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CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCO3)cc1
Basic Information
| ChEMBL ID | CHEMBL4111780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBTBVDCDESHQFR-ZBHHGKBUSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
469.0
MW (Da)
2.90
ALogP
8
HBA
3
HBD
97.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 9.31 | 9.31 | 0.5 | 2 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 7.21 | 7.21 | 62.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 0.49 | nM | 9.31 | SGLT2 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... | - |
| Sodium/glucose cotransporter 2 | IC50 | = | 0.49 | nM | 9.31 | SGLT2 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... | - |
| Sodium/glucose cotransporter 1 | IC50 | = | 62.4 | nM | 7.21 | SGLT1 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... | - |
| Sodium/glucose cotransporter 1 | IC50 | = | 62.4 | nM | 7.21 | SGLT1 Inhibition Assay: For sodium-dependent glucose transport assay, cells expr... | - |
Data from ChEMBL 36 via Core Engine