Compound Detail
CHEMBL4082283
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CCOc1ccc(Cc2cc([C@]34OC[C@](OC)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4082283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFWQAQJFRMQRFR-CUUWFGFTSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
436.9
MW (Da)
1.97
ALogP
7
HBA
3
HBD
97.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 5.96 | 5.96 | 1096.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15284.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2007.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.82 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4179.54 | nM | Rattus norvegicus |
| F | 76.0 | % | Rattus norvegicus |
| T1/2 | 3.6 | hr | Rattus norvegicus |
| T1/2 | 3.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake ... | 28447791 |
| Sodium/glucose cotransporter 1 | IC50 | = | 1096.0 | nM | 5.96 | Inhibition of human SGLT1 expressed in CHO cells assessed as decrease in uptake ... | 28447791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28447791 | 10.1021/acs.jmedchem.6b01818 | Rattus norvegicus | 10 |
| 28447791 | 10.1021/acs.jmedchem.6b01818 | Sodium/glucose cotransporter 2 | 1 |
| 28447791 | 10.1021/acs.jmedchem.6b01818 | Sodium/glucose cotransporter 1 | 1 |
| 28447791 | 10.1021/acs.jmedchem.6b01818 | Unchecked | 1 |
| 28447791 | 10.1021/acs.jmedchem.6b01818 | Rhesus monkey | 1 |
| 28447791 | 10.1021/acs.jmedchem.6b01818 | Mus musculus | 1 |
| 28447791 | 10.1021/acs.jmedchem.6b01818 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28447791 | 10.1021/acs.jmedchem.6b01818 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine