Compound Detail
CHEMBL1172470
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O=C(CCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NCCNC(=O)CCCCC1SCC2NC(=O)NC21
Basic Information
| ChEMBL ID | CHEMBL1172470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLLIYIYAIMQTMY-RQTGWUMVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
-1.74
ALogP
9
HBA
8
HBD
183.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-galactosidase CHEMBL5217 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Beta-galactosidase CHEMBL1293264 | Ki | 5.64 | 5.64 | 2300.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-galactosidase | Ki | = | 1100.0 | nM | 5.96 | Inhibition of alpha-galactosidase green coffee beans | 20610152 |
| Beta-galactosidase | Ki | = | 2300.0 | nM | 5.64 | Inhibition of Escherichia coli beta-galactosidase | 20610152 |
| Unchecked | Ki | = | 11000.0 | nM | 4.96 | Inhibition of Agrobacterium sp. beta-glucosidase | 20610152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20610152 | 10.1016/j.bmcl.2010.05.084 | Beta-galactosidase | 1 |
| 20610152 | 10.1016/j.bmcl.2010.05.084 | Unchecked | 1 |
| 20610152 | 10.1016/j.bmcl.2010.05.084 | Alpha-galactosidase | 1 |
Data from ChEMBL 36 via Core Engine