Compound Detail
CHEMBL5595646
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Cl.OCCC[C@H](O)CCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5595646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQPNCWXURUAKCD-FOLPTKTNSA-N |
| Parent Compound | CHEMBL6068815 |
| Active Moiety | CHEMBL6068815 |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
-0.34
ALogP
7
HBA
7
HBD
133.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.15 | 5.634 | 7.0 | 5 |
| Glucosylceramidase CHEMBL1275219 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7.0 | nM | 8.15 | Inhibition of bovine liver beta-galactosidase using p-nitrophenyl glycoside as s... | 38878517 |
| Glucosylceramidase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as sub... | 38878517 |
| Unchecked | IC50 | = | 690.0 | nM | 6.16 | Inhibition of almond beta-glucosidase using p-nitrophenyl glycoside as substrate... | 38878517 |
| Unchecked | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of Escherichia coli beta-glucuronidase using p-nitrophenyl glycoside ... | 38878517 |
| Unchecked | IC50 | = | 71000.0 | nM | 4.15 | Inhibition of snail beta-mannosidase using p-nitrophenyl glycoside as substrate ... | 38878517 |
| Unchecked | IC50 | = | 73000.0 | nM | 4.14 | Inhibition of Aspergillus niger amyloglucosidase using p-nitrophenyl glycoside a... | 38878517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38878517 | 10.1016/j.ejmech.2024.116570 | Unchecked | 9 |
| 38878517 | 10.1016/j.ejmech.2024.116570 | Alpha-glucosidase | 1 |
| 38878517 | 10.1016/j.ejmech.2024.116570 | Acidic alpha-glucosidase | 1 |
| 38878517 | 10.1016/j.ejmech.2024.116570 | Glucosylceramidase | 1 |
| 38878517 | 10.1016/j.ejmech.2024.116570 | Alpha-galactosidase | 1 |
| 38878517 | 10.1016/j.ejmech.2024.116570 | Alpha-mannosidase | 1 |
| 38878517 | 10.1016/j.ejmech.2024.116570 | Tissue alpha-L-fucosidase | 1 |
Data from ChEMBL 36 via Core Engine