Compound Detail
CHEMBL2159094
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OC[C@H]1O[C@@H](Oc2n[nH]c(C(F)(F)F)c2Cc2ccccc2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2159094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRWBPJPUNCXWHA-MZSWFSNMSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
1.78
ALogP
8
HBA
5
HBD
137.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL5374 | IC50 | 6.64 | 6.64 | 227.0 | 1 |
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Sodium/glucose cotransporter 2 CHEMBL4316 | IC50 | 4.39 | 4.39 | 40800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 1 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction of [14C]... | 23062824 |
| Sodium/glucose cotransporter 1 | IC50 | = | 227.0 | nM | 6.64 | Inhibition of rat SGLT1 expressed in COS7 cells assessed as reduction of [14C]-A... | 23062824 |
| Sodium/glucose cotransporter 2 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction of [14C]... | 23062824 |
| Sodium/glucose cotransporter 2 | IC50 | = | 40800.0 | nM | 4.39 | Inhibition of rat SGLT2 expressed in COS7 cells assessed as reduction of [14C]-A... | 23062824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23062824 | 10.1016/j.bmc.2012.09.037 | ADMET | 2 |
| 23062824 | 10.1016/j.bmc.2012.09.037 | Unchecked | 2 |
| 23062824 | 10.1016/j.bmc.2012.09.037 | Sodium/glucose cotransporter 2 | 2 |
| 23062824 | 10.1016/j.bmc.2012.09.037 | Sodium/glucose cotransporter 1 | 2 |
| 23062824 | 10.1016/j.bmc.2012.09.037 | Rattus norvegicus | 1 |
| 23062824 | 10.1016/j.bmc.2012.09.037 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine