Compound Detail
CHEMBL4521016
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OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4521016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBWASQILIWPZMG-VUOLKEHKSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
450.9
MW (Da)
1.61
ALogP
7
HBA
4
HBD
108.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 8.51 | 8.51 | 3.1 | 2 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of human SGLT2 expressed i HEK293 cell membranes assessed as reductio... | 31630053 |
| Sodium/glucose cotransporter 2 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of human SGLT2 | 31630053 |
| Sodium/glucose cotransporter 1 | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of human SGLT1 | 31630053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31630053 | 10.1016/j.ejmech.2019.111773 | Homo sapiens | 3 |
| 31630053 | 10.1016/j.ejmech.2019.111773 | ADMET | 3 |
| 31630053 | 10.1016/j.ejmech.2019.111773 | Sodium/glucose cotransporter 2 | 2 |
| 31630053 | 10.1016/j.ejmech.2019.111773 | Sodium/glucose cotransporter 1 | 1 |
| 31630053 | 10.1016/j.ejmech.2019.111773 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine