Compound Detail
CHEMBL5512479
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OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4csc(O)n4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5512479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZZCZFBQVJHDMH-WNSGWSRRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
689.6
MW (Da)
-0.82
ALogP
18
HBA
7
HBD
234.4
PSA (Ų)
0.11
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-3 CHEMBL4531 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| Galectin-1 CHEMBL4915 | Kd | 8.4 | 8.4 | 4.0 | 1 |
| Galectin-3 CHEMBL3668 | Kd | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galectin-3 | Kd | = | 1.0 | nM | 9.0 | Binding affinity to human galectin-3 assessed as dissociation constant by compet... | 38804039 |
| Galectin-1 | Kd | = | 4.0 | nM | 8.4 | Binding affinity to human galectin-1 assessed as dissociation constant by compet... | 38804039 |
| Galectin-3 | Kd | = | 34.0 | nM | 7.47 | Binding affinity to mouse galectin-3 assessed as dissociation constant by compet... | 38804039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38804039 | 10.1021/acs.jmedchem.4c00485 | Galectin-3 | 2 |
| 38804039 | 10.1021/acs.jmedchem.4c00485 | Galectin-1 | 1 |
Data from ChEMBL 36 via Core Engine