Compound Detail
CHEMBL516152
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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](NC(=O)c3cccc4ccccc34)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL516152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCKAYEAPANSUOE-ZOGZNNMUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
-2.01
ALogP
11
HBA
7
HBD
196.3
PSA (Ų)
0.19
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-3 CHEMBL4531 | Kd | 5.36 | 5.36 | 4400.0 | 1 |
| Galectin-7 CHEMBL5008 | Kd | 5.12 | 5.12 | 7600.0 | 1 |
| Galectin-1 CHEMBL4915 | Kd | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galectin-3 | Kd | = | 4400.0 | nM | 5.36 | Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay | 19053747 |
| Galectin-7 | Kd | = | 7600.0 | nM | 5.12 | Binding affinity to galectin 7 at 0 degC by fluorescence polarization assay | 19053747 |
| Galectin-1 | Kd | = | 25000.0 | nM | 4.6 | Binding affinity to galectin 1 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-9 | 1 |
| 19053747 | 10.1021/jm801077j | Galectin-7 | 1 |
| 19053747 | 10.1021/jm801077j | Galectin-8 | 1 |
Data from ChEMBL 36 via Core Engine