Compound Detail
CHEMBL5397667
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OC[C@H]1O[C@@H](Sc2cccc(Cl)c2Cc2ccc(O[C@H]3CCOC3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5397667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICQGKGAHOVJTJJ-BPIZAFOJSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
483.0
MW (Da)
1.99
ALogP
8
HBA
4
HBD
108.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 5.56 | 5.56 | 2766.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12800.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 8696.01 | nM | Mus musculus |
| T1/2 | 3.67 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of SGLT2 (unknown origin) | 37608596 |
| Sodium/glucose cotransporter 1 | IC50 | = | 2766.0 | nM | 5.56 | Inhibition of SGLT1 (unknown origin) | 37608596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37608596 | 10.1021/acs.jmedchem.3c01138 | ADMET | 4 |
| 37608596 | 10.1021/acs.jmedchem.3c01138 | Sodium/glucose cotransporter 2 | 2 |
| 37608596 | 10.1021/acs.jmedchem.3c01138 | Mus musculus | 2 |
| 37608596 | 10.1021/acs.jmedchem.3c01138 | Sodium/glucose cotransporter 1 | 1 |
| 37608596 | 10.1021/acs.jmedchem.3c01138 | HEK293 | 1 |
| 37608596 | 10.1021/acs.jmedchem.3c01138 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine