Compound Detail
CHEMBL4588244
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O=c1oc2ccc(Cl)cc2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4cc(Cl)ccc4oc3=O)[C@H]2O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4588244 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTNQLEWIFJCYPT-PBGHOUHASA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
743.6
MW (Da)
1.29
ALogP
15
HBA
6
HBD
218.7
PSA (Ų)
0.13
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-3 CHEMBL4531 | Kd | 5.85 | 5.85 | 1400.0 | 1 |
| Galectin-1 CHEMBL4915 | Kd | 4.68 | 4.68 | 21000.0 | 1 |
| Galectin-7 CHEMBL4523143 | Kd | 4.22 | 4.22 | 60000.0 | 1 |
| Galectin-8 CHEMBL5475 | Kd | 4.15 | 4.15 | 71000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galectin-3 | Kd | = | 1400.0 | nM | 5.85 | Competitive binding affinity to recombinant human galectin-3 after 5 mins in pre... | 27500311 |
| Galectin-1 | Kd | = | 21000.0 | nM | 4.68 | Competitive binding affinity to recombinant human galectin-1 after 5 mins in pre... | 27500311 |
| Galectin-7 | Kd | = | 60000.0 | nM | 4.22 | Competitive binding affinity to recombinant mouse galectin-7 after 5 mins in pre... | 27500311 |
| Galectin-8 | Kd | = | 71000.0 | nM | 4.15 | Competitive binding affinity to recombinant human galectin-8 N-terminal after 5 ... | 27500311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27500311 | 10.1021/acs.jmedchem.6b00957 | Galectin-1 | 1 |
| 27500311 | 10.1021/acs.jmedchem.6b00957 | Galectin-3 | 1 |
| 27500311 | 10.1021/acs.jmedchem.6b00957 | Galectin-7 | 1 |
| 27500311 | 10.1021/acs.jmedchem.6b00957 | Galectin-8 | 1 |
| 27500311 | 10.1021/acs.jmedchem.6b00957 | Galectin-9 | 1 |
| 27500311 | 10.1021/acs.jmedchem.6b00957 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine