Compound Detail
CHEMBL5181786
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Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL5181786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVVKRADBWKMYOO-WIXLDOGYSA-N |
4
Targets
5
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
665.8
MW (Da)
3.94
ALogP
10
HBA
3
HBD
131.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-3 CHEMBL4531 | IC50 | 8.16 | 8.155 | 6.9 | 2 |
| Galectin-3 CHEMBL3668 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Galectin-9 CHEMBL5474 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Galectin-1 CHEMBL4915 | IC50 | 5.58 | 5.58 | 2660.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 26632.0 | ng.hr.mL-1 | Mus musculus |
| CL | 2.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 5000.0 | nM | Mus musculus |
| F | 40.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galectin-3 | IC50 | = | 6.9 | nM | 8.16 | Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins follow... | 35969688 |
| Galectin-3 | IC50 | = | 7.0 | nM | 8.15 | Biological Assay: The Gal-3 assays were performed in 384 white Opti plates in th... | - |
| Galectin-3 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins follow... | 35969688 |
| Galectin-9 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of His-tagged recombinant human Gal-9 preincubated for 30 mins follow... | 35969688 |
| Galectin-1 | IC50 | = | 2660.0 | nM | 5.58 | Inhibition of His-tagged recombinant human Gal-1 preincubated for 30 mins follow... | 35969688 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35969688 | 10.1021/acs.jmedchem.2c00517 | ADMET | 5 |
| 35969688 | 10.1021/acs.jmedchem.2c00517 | Galectin-3 | 2 |
| 35969688 | 10.1021/acs.jmedchem.2c00517 | Unchecked | 2 |
| 35969688 | 10.1021/acs.jmedchem.2c00517 | Galectin-1 | 1 |
| 35969688 | 10.1021/acs.jmedchem.2c00517 | Galectin-9 | 1 |
Data from ChEMBL 36 via Core Engine