Compound Detail
CHEMBL457430
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CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1OC(=O)c1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL457430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNUQWQWKOYKPBP-AGZUGLJOSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
-1.73
ALogP
12
HBA
6
HBD
184.6
PSA (Ų)
0.23
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-9 CHEMBL5474 | Kd | 5.8 | 5.8 | 1600.0 | 1 |
| Galectin-3 CHEMBL4531 | Kd | 5.6 | 5.6 | 2500.0 | 1 |
| Galectin-1 CHEMBL4915 | Kd | 4.85 | 4.85 | 14000.0 | 1 |
| Galectin-7 CHEMBL5008 | Kd | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galectin-9 | Kd | = | 1600.0 | nM | 5.8 | Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polari... | 19053747 |
| Galectin-3 | Kd | = | 2500.0 | nM | 5.6 | Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay | 19053747 |
| Galectin-1 | Kd | = | 14000.0 | nM | 4.85 | Binding affinity to galectin 1 at 0 degC by fluorescence polarization assay | 19053747 |
| Galectin-7 | Kd | = | 54000.0 | nM | 4.27 | Binding affinity to galectin 7 at 0 degC by fluorescence polarization assay | 19053747 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053747 | 10.1021/jm801077j | Galectin-3 | 1 |
| 19053747 | 10.1021/jm801077j | Galectin-1 | 1 |
| 19053747 | 10.1021/jm801077j | Galectin-8 | 1 |
| 19053747 | 10.1021/jm801077j | Galectin-9 | 1 |
| 19053747 | 10.1021/jm801077j | Galectin-7 | 1 |
Data from ChEMBL 36 via Core Engine