Compound Detail
CHEMBL4104417
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OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)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 | CHEMBL4104417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXCNYNPQLGXJGR-MEWJZHJYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
752.7
MW (Da)
1.08
ALogP
16
HBA
6
HBD
201.3
PSA (Ų)
0.08
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-3 CHEMBL4531 | Kd | 8.77 | 8.705 | 1.7 | 2 |
| Galectin-1 CHEMBL4915 | Kd | 7.16 | 7.16 | 69.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galectin-3 | Kd | = | 1.7 | nM | 8.77 | Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia ... | 29284090 |
| Galectin-3 | Kd | = | 2.3 | nM | 8.64 | Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,... | 29284090 |
| Galectin-1 | Kd | = | 69.0 | nM | 7.16 | Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,... | 29284090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29284090 | 10.1021/acs.jmedchem.7b01626 | Galectin-3 | 3 |
| 29284090 | 10.1021/acs.jmedchem.7b01626 | Galectin-1 | 1 |
| 29284090 | 10.1021/acs.jmedchem.7b01626 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine