Compound Detail
CHEMBL1090058
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COc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
Basic Information
| ChEMBL ID | CHEMBL1090058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTAFHPYHXXDOPB-CGXNFDGLSA-N |
2
Targets
4
Activities
1
Assay Types
15
PK Parameters
10
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
1.52
ALogP
6
HBA
3
HBD
88.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 8.18 | 8.17 | 6.6 | 2 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 5.81 | 5.81 | 1540.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 22.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 44.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 12.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 1.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| Fu | 0.076 | - | Rattus norvegicus |
| Fu | 0.0553 | - | Rattus norvegicus |
| Fu | 0.132 | - | Rattus norvegicus |
| Fu | 0.212 | - | Rattus norvegicus |
| Fu | 0.125 | - | Rattus norvegicus |
| Fu | 0.114 | - | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 6.6 | nM | 8.18 | Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of sodiu... | 20149653 |
| Sodium/glucose cotransporter 2 | IC50 | = | 6.98 | nM | 8.16 | Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of methy... | 21449606 |
| Sodium/glucose cotransporter 1 | IC50 | = | 1540.0 | nM | 5.81 | Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of sodiu... | 20149653 |
| Sodium/glucose cotransporter 1 | IC50 | = | 1540.0 | nM | 5.81 | Inhibition of human SGLT1 expressed in CHO cells assessed as inhibition of methy... | 21449606 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31732255 | 10.1016/j.ejmech.2019.111813 | ADMET | 18 |
| 20149653 | 10.1016/j.bmcl.2010.01.075 | Rattus norvegicus | 5 |
| 21449606 | 10.1021/jm200049r | Rattus norvegicus | 5 |
| 20149653 | 10.1016/j.bmcl.2010.01.075 | Sodium/glucose cotransporter 2 | 1 |
| 20149653 | 10.1016/j.bmcl.2010.01.075 | Sodium/glucose cotransporter 1 | 1 |
| 21449606 | 10.1021/jm200049r | Hepatocyte | 1 |
| 21449606 | 10.1021/jm200049r | Liver microsomes | 1 |
| 21449606 | 10.1021/jm200049r | No relevant target | 1 |
| 21449606 | 10.1021/jm200049r | Sodium/glucose cotransporter 2 | 1 |
| 21449606 | 10.1021/jm200049r | Sodium/glucose cotransporter 1 | 1 |
Data from ChEMBL 36 via Core Engine