Compound Detail
CHEMBL2313337
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[N-]=[N+]=NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccc(Oc4ccccc4)cc3)[C@H]2O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL2313337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMKQBCBZKSFTKY-IUKAKSITSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
736.7
MW (Da)
1.65
ALogP
14
HBA
5
HBD
242.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-3 CHEMBL4531 | Kd | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galectin-3 | Kd | = | 1200.0 | nM | 5.92 | Binding affinity to galectin-3 (unknown origin) by fluorescence polarization ass... | 23281927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23281927 | 10.1021/jm301677r | Galectin-3 | 2 |
| 23281927 | 10.1021/jm301677r | Galectin-1 | 2 |
| 23281927 | 10.1021/jm301677r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine