Compound Detail
CHEMBL5590737
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OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2OC(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Br)c(F)c3F)nn2)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5590737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCVPTKQTWLZBHT-YNUHATHGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
667.8
MW (Da)
3.51
ALogP
11
HBA
3
HBD
140.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-3 CHEMBL4531 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Galectin-3 CHEMBL3668 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galectin-3 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of his-tagged N-terminal recombinant human Gal-3 preincubated for 30 ... | 39102502 |
| Galectin-3 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of his-tagged N-terminal recombinant mouse Gal-3 preincubated for 30 ... | 39102502 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39102502 | 10.1021/acs.jmedchem.4c01008 | Galectin-3 | 2 |
| 39102502 | 10.1021/acs.jmedchem.4c01008 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine