Compound Detail
CHEMBL1770246
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COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL1770246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJTVHYMNUOKZQZ-WHZJULEDSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
422.9
MW (Da)
0.97
ALogP
7
HBA
4
HBD
108.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 6.26 | 6.26 | 546.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 23.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 9.2 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 1.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 0.882 | nM | 9.05 | Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methy... | 21449606 |
| Sodium/glucose cotransporter 1 | IC50 | = | 546.0 | nM | 6.26 | Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methy... | 21449606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21449606 | 10.1021/jm200049r | Rattus norvegicus | 3 |
| 21449606 | 10.1021/jm200049r | Sodium/glucose cotransporter 1 | 1 |
| 21449606 | 10.1021/jm200049r | Sodium/glucose cotransporter 2 | 1 |
| 21449606 | 10.1021/jm200049r | Hepatocyte | 1 |
| 21449606 | 10.1021/jm200049r | Liver microsomes | 1 |
| 21449606 | 10.1021/jm200049r | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine