Compound Detail
CHEMBL4161587
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CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4161587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQACTEHANGRQJT-VLUKTQSLSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.0
MW (Da)
3.27
ALogP
7
HBA
4
HBD
120.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | EC50 | 4.74 | 4.74 | 18080.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 206.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 75.7 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.36 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | EC50 | = | 130.0 | nM | 6.89 | Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]A... | 29216560 |
| Sodium/glucose cotransporter 1 | EC50 | = | 18080.0 | nM | 4.74 | Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]A... | 29216560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29216560 | 10.1016/j.ejmech.2017.11.019 | Rattus norvegicus | 4 |
| 29216560 | 10.1016/j.ejmech.2017.11.019 | Sodium/glucose cotransporter 2 | 1 |
| 29216560 | 10.1016/j.ejmech.2017.11.019 | Unchecked | 1 |
| 29216560 | 10.1016/j.ejmech.2017.11.019 | Sodium/glucose cotransporter 1 | 1 |
Data from ChEMBL 36 via Core Engine