Compound Detail
CHEMBL4854378
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O=C(O)c1ccc2ccc(CO[C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)nc2c1
Basic Information
| ChEMBL ID | CHEMBL4854378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQQUENXTSKMGBB-HVJVJISESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
526.4
MW (Da)
3.36
ALogP
8
HBA
4
HBD
129.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| 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 |
| Galectin-8 CHEMBL5475 | Kd | 5.82 | 5.82 | 1500.0 | 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) | 34225180 |
| Galectin-8 | Kd | = | 1500.0 | nM | 5.82 | Binding affinity to galectin-8 N-terminal domain (unknown origin) | 34225180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34225180 | 10.1016/j.ejmech.2021.113664 | Galectin-8 | 1 |
| 34225180 | 10.1016/j.ejmech.2021.113664 | Galectin-3 | 1 |
Data from ChEMBL 36 via Core Engine