Compound Detail
CHEMBL2048487
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OC[C@H]1C[C@@H](c2cccc(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2048487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXMWWEOFNKCIIA-LILXYRQWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
368.5
MW (Da)
2.33
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.48 | 4.3 | 33000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human SGLT2 expressed in CHO-K1 cells by [14C]AMG uptake assay | 22652255 |
| Sodium/glucose cotransporter 1 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay | 22652255 |
| Cytochrome P450 3A4 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mix... | 22652255 |
| Cytochrome P450 3A4 | IC50 | = | 76000.0 | nM | 4.12 | Inhibition of CYP3A4 using BFC substrate in which compound added to reaction mix... | 22652255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22652255 | 10.1016/j.bmc.2012.04.053 | Cytochrome P450 3A4 | 4 |
| 22652255 | 10.1016/j.bmc.2012.04.053 | Sodium/glucose cotransporter 2 | 1 |
| 22652255 | 10.1016/j.bmc.2012.04.053 | Sodium/glucose cotransporter 1 | 1 |
| 22652255 | 10.1016/j.bmc.2012.04.053 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine