Compound Detail
CHEMBL4279519
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COc1c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc(Cc2ccc3c(c2)OCCO3)c2c1CCO2
Basic Information
| ChEMBL ID | CHEMBL4279519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUHJWCHBJBZVQP-IDYLKPADSA-N |
4
Targets
4
Activities
1
Assay Types
22
PK Parameters
8
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
1.48
ALogP
8
HBA
3
HBD
106.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Sodium/glucose cotransporter 2 CHEMBL4316 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL5374 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1600.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6089.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 50.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.5 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 9.76 | mL.min-1.kg-1 | Homo sapiens |
| CL | 51.42 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.29 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 25.3 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 2140.68 | nM | Rattus norvegicus |
| Cmax | 3215.34 | nM | Macaca fascicularis |
| F | 48.2 | % | Rattus norvegicus |
| F | 56.0 | % | Macaca fascicularis |
| T1/2 | 0.41 | hr | Rattus norvegicus |
| T1/2 | 1.44 | hr | Rattus norvegicus |
| T1/2 | 7.9 | hr | Macaca fascicularis |
| T1/2 | 5.6 | hr | Macaca fascicularis |
| T1/2 | 5.4 | hr | Homo sapiens |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 8.0 | hr | Canis lupus familiaris |
| T1/2 | 2.2 | hr | Macaca mulatta |
| Tmax | 0.3 | hr | Rattus norvegicus |
| Tmax | 1.33 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human kidneyl SGLT2 expressed in CHOK1 cells assessed as reduction... | 30268701 |
| Sodium/glucose cotransporter 2 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of rat SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dep... | 30268701 |
| Sodium/glucose cotransporter 1 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as ... | 30268701 |
| Sodium/glucose cotransporter 1 | IC50 | = | 68.0 | nM | 7.17 | Inhibition of rat SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dep... | 30268701 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30268701 | 10.1016/j.bmcl.2018.09.025 | ADMET | 11 |
| 30268701 | 10.1016/j.bmcl.2018.09.025 | Rattus norvegicus | 11 |
| 30268701 | 10.1016/j.bmcl.2018.09.025 | Cynomolgus monkey | 8 |
| 30268701 | 10.1016/j.bmcl.2018.09.025 | Sodium/glucose cotransporter 1 | 2 |
| 30268701 | 10.1016/j.bmcl.2018.09.025 | Sodium/glucose cotransporter 2 | 2 |
| 30268701 | 10.1016/j.bmcl.2018.09.025 | Mus musculus | 2 |
| 30268701 | 10.1016/j.bmcl.2018.09.025 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30268701 | 10.1016/j.bmcl.2018.09.025 | Salmonella typhimurium | 1 |
Data from ChEMBL 36 via Core Engine