Compound Detail
CHEMBL4070727
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CCOc1ccc(Cc2cc([C@]34OC[C@](OC(F)F)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4070727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFNBODGMHYCMQN-GVMRPCBKSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
472.9
MW (Da)
2.56
ALogP
7
HBA
3
HBD
97.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 6.63 | 6.63 | 235.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5824.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1274.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 13.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1602.98 | nM | Rattus norvegicus |
| F | 46.0 | % | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
| T1/2 | 3.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake ... | 28447791 |
| Sodium/glucose cotransporter 1 | IC50 | = | 235.0 | nM | 6.63 | 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 |
Data from ChEMBL 36 via Core Engine