Compound Detail
CHEMBL5285127
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C/C=C1\C2CC(=O)OC[C@@H](c3ccc(O)c(O)c3)OC[C@H]3O[C@@H](O[C@@H]1OC=C2C(=O)OC)[C@H](O)[C@@H](O)[C@@H]3O
Basic Information
| ChEMBL ID | CHEMBL5285127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVUZRUJONIJRDT-IEYFBXSNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
-0.10
ALogP
13
HBA
5
HBD
190.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 1 CHEMBL5685 | IC50 | 4.33 | 4.33 | 47310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 1 | IC50 | = | 47310.0 | nM | 4.33 | Inhibition of OCT1(unknown origin)-mediated ASP+ uptake in HEK293 cells expressi... | 36563333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36563333 | 10.1021/acs.jnatprod.2c00927 | HEK293 | 3 |
| 36563333 | 10.1021/acs.jnatprod.2c00927 | Solute carrier family 22 member 1 | 2 |
| 36563333 | 10.1021/acs.jnatprod.2c00927 | Solute carrier family 22 member 2 | 1 |
Data from ChEMBL 36 via Core Engine