Compound Detail
CHEMBL4291795
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OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c3c(c2O)CCO3)[C@H](O)[C@@H](O)[C@@H]1F
Basic Information
| ChEMBL ID | CHEMBL4291795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRCJDHHDZPYFFN-MDBOPMCTSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
1.18
ALogP
8
HBA
4
HBD
117.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 307.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 28.1 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 374.63 | nM | Rattus norvegicus |
| F | 4.0 | % | Rattus norvegicus |
| T1/2 | 0.31 | hr | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
| Tmax | 0.25 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human kidneyl SGLT2 expressed in CHOK1 cells assessed as reduction... | 30268701 |
| Sodium/glucose cotransporter 1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as ... | 30268701 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30268701 | 10.1016/j.bmcl.2018.09.025 | Rattus norvegicus | 8 |
| 30268701 | 10.1016/j.bmcl.2018.09.025 | ADMET | 3 |
| 30268701 | 10.1016/j.bmcl.2018.09.025 | Sodium/glucose cotransporter 1 | 1 |
| 30268701 | 10.1016/j.bmcl.2018.09.025 | Sodium/glucose cotransporter 2 | 1 |
Data from ChEMBL 36 via Core Engine