Compound Detail
CHEMBL4519227
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COc1ccc2cc(CO[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](OCc5cc6ccc(OC)cc6oc5=O)[C@H]4O)[C@@H]3O)c(=O)oc2c1
Basic Information
| ChEMBL ID | CHEMBL4519227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNOXSHLEGBCFLX-JBKGHAIWSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
734.7
MW (Da)
0.00
ALogP
17
HBA
6
HBD
237.2
PSA (Ų)
0.11
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 7 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-3 CHEMBL4531 | Kd | 6.72 | 6.72 | 190.0 | 1 |
| Galectin-9 CHEMBL5474 | Kd | 5.08 | 4.715 | 8300.0 | 2 |
| Galectin-1 CHEMBL4915 | Kd | 5.0 | 5.0 | 9900.0 | 1 |
| Galectin-7 CHEMBL4523143 | Kd | 4.47 | 4.47 | 34000.0 | 1 |
| Galectin-8 CHEMBL5475 | 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 | = | 190.0 | nM | 6.72 | Competitive binding affinity to recombinant human galectin-3 after 5 mins in pre... | 27500311 |
| Galectin-9 | Kd | = | 8300.0 | nM | 5.08 | Competitive binding affinity to recombinant human galectin-9 N-terminal after 5 ... | 27500311 |
| Galectin-1 | Kd | = | 9900.0 | nM | 5.0 | Competitive binding affinity to recombinant human galectin-1 after 5 mins in pre... | 27500311 |
| Galectin-7 | Kd | = | 34000.0 | nM | 4.47 | Competitive binding affinity to recombinant mouse galectin-7 after 5 mins in pre... | 27500311 |
| Galectin-9 | Kd | = | 45000.0 | nM | 4.35 | Competitive binding affinity to recombinant human galectin-9 C-terminal after 5 ... | 27500311 |
| Galectin-8 | Kd | = | 84000.0 | nM | 4.08 | Competitive binding affinity to recombinant human galectin-8 N-terminal after 5 ... | 27500311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27500311 | 10.1021/acs.jmedchem.6b00957 | Galectin-4 | 2 |
| 27500311 | 10.1021/acs.jmedchem.6b00957 | Galectin-9 | 2 |
| 27500311 | 10.1021/acs.jmedchem.6b00957 | Galectin-1 | 1 |
| 27500311 | 10.1021/acs.jmedchem.6b00957 | Galectin-3 | 1 |
| 27500311 | 10.1021/acs.jmedchem.6b00957 | Galectin-7 | 1 |
| 27500311 | 10.1021/acs.jmedchem.6b00957 | Galectin-8 | 1 |
| 27500311 | 10.1021/acs.jmedchem.6b00957 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine