Compound Detail
CHEMBL503116
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COc1cccc(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O)c1
Basic Information
| ChEMBL ID | CHEMBL503116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBKIEMZLDPHISU-CWKIZLMASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
-1.79
ALogP
13
HBA
8
HBD
216.5
PSA (Ų)
0.15
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-9 CHEMBL5474 | Kd | 5.75 | 5.75 | 1800.0 | 1 |
| Galectin-1 CHEMBL4915 | Kd | 5.7 | 5.7 | 2000.0 | 1 |
| Galectin-3 CHEMBL4531 | Kd | 5.68 | 5.68 | 2100.0 | 1 |
| Galectin-7 CHEMBL5008 | Kd | 5.68 | 5.68 | 2100.0 | 1 |
| Galectin-8 CHEMBL5475 | Kd | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galectin-9 | Kd | = | 1800.0 | nM | 5.75 | Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polari... | 19053747 |
| Galectin-1 | Kd | = | 2000.0 | nM | 5.7 | Binding affinity to galectin 1 at 0 degC by fluorescence polarization assay | 19053747 |
| Galectin-3 | Kd | = | 2100.0 | nM | 5.68 | Binding affinity to galectin 3 at 20 degC by fluorescence polarization assay | 19053747 |
| Galectin-7 | Kd | = | 2100.0 | nM | 5.68 | Binding affinity to galectin 7 at 0 degC by fluorescence polarization assay | 19053747 |
| Galectin-8 | Kd | = | 100000.0 | nM | 4.0 | Binding affinity to galectin 8N terminal domain at 20 degC by fluorescence polar... | 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