Compound Detail
CHEMBL2313338
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OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)nn2)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2313338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALXHMOBVFGATLU-YXBMSDDCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
796.9
MW (Da)
3.18
ALogP
17
HBA
6
HBD
219.7
PSA (Ų)
0.10
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-3 CHEMBL4531 | Kd | 6.44 | 6.44 | 360.0 | 1 |
| Galectin-1 CHEMBL4915 | Kd | 4.08 | 4.08 | 84000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galectin-3 | Kd | = | 360.0 | nM | 6.44 | Binding affinity to galectin-3 (unknown origin) by fluorescence polarization ass... | 23281927 |
| Galectin-1 | Kd | = | 84000.0 | nM | 4.08 | Binding affinity to galectin-1 (unknown origin) by fluorescence polarization ass... | 23281927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23281927 | 10.1021/jm301677r | Galectin-3 | 2 |
| 23281927 | 10.1021/jm301677r | Galectin-1 | 2 |
| 23281927 | 10.1021/jm301677r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine