Compound Detail
CHEMBL4176765
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CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4176765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKRLLOZYSOKOAF-ZTWSIRMXSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names
Molecular Properties
421.9
MW (Da)
2.31
ALogP
7
HBA
4
HBD
111.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | EC50 | 7.34 | 7.34 | 46.0 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | EC50 | 5.45 | 5.45 | 3576.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2273.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3267.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 565.8 | nM | Rattus norvegicus |
| F | 64.0 | % | Rattus norvegicus |
| T1/2 | 9.0 | hr | Rattus norvegicus |
| T1/2 | 4.7 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | EC50 | = | 46.0 | nM | 7.34 | Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]A... | 29216560 |
| Sodium/glucose cotransporter 1 | EC50 | = | 3576.0 | nM | 5.45 | Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]A... | 29216560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29216560 | 10.1016/j.ejmech.2017.11.019 | Rattus norvegicus | 15 |
| 29216560 | 10.1016/j.ejmech.2017.11.019 | Sodium/glucose cotransporter 1 | 1 |
| 29216560 | 10.1016/j.ejmech.2017.11.019 | Sodium/glucose cotransporter 2 | 1 |
| 29216560 | 10.1016/j.ejmech.2017.11.019 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29216560 | 10.1016/j.ejmech.2017.11.019 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine