Compound Detail
CHEMBL469435
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OCC(O)CCCCC(O)CC(O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL469435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABLRAGJKLQYRRX-LXHJOMHSSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
-2.40
ALogP
9
HBA
9
HBD
173.9
PSA (Ų)
0.15
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.1 | 6.14 | 80.0 | 2 |
| Beta-galactosidase CHEMBL3482 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Beta-mannosidase CHEMBL3431 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 80.0 | nM | 7.1 | Inhibition of Caldocellum saccharolyticum beta-glucosidase by spectrophotometry | 15165148 |
| Beta-galactosidase | IC50 | = | 90.0 | nM | 7.05 | Inhibition of bovine liver beta-galactosidase by spectrophotometry | 15165148 |
| Unchecked | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of almond beta-glucosidase by spectrophotometry | 15165148 |
| Beta-mannosidase | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of rat epididymis beta-mannosidase by spectrophotometry | 15165148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15165148 | 10.1021/np0499721 | Unchecked | 7 |
| 15165148 | 10.1021/np0499721 | Acidic alpha-glucosidase | 1 |
| 15165148 | 10.1021/np0499721 | Lysosomal acid glucosylceramidase | 1 |
| 15165148 | 10.1021/np0499721 | Beta-galactosidase | 1 |
| 15165148 | 10.1021/np0499721 | Beta-mannosidase | 1 |
| 15165148 | 10.1021/np0499721 | Tissue alpha-L-fucosidase | 1 |
| 15165148 | 10.1021/np0499721 | Alpha-galactosidase | 1 |
Data from ChEMBL 36 via Core Engine