Compound Detail
CHEMBL3289679
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CN(C)c1cccc2c(S(=O)(=O)NC[C@H]3NC[C@@H](O)[C@H](O)[C@H]3O)cccc12
Basic Information
| ChEMBL ID | CHEMBL3289679 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIZLZAFYXUTUMV-WCZJQEMASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
-0.76
ALogP
7
HBA
5
HBD
122.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase CHEMBL2179 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Beta-glucosidase CHEMBL4663 | Ki | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | Ki | = | 7.5 | nM | 8.12 | Inhibition of human lysosomal beta-glucocerebrosidase using 2,4-dinitrophenyl-be... | 24803362 |
| Beta-glucosidase | Ki | = | 36000.0 | nM | 4.44 | Inhibition of Agrobacterium sp. beta glucosidase using 2,4-dinitrophenyl-beta-D-... | 24803362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24803362 | 10.1016/j.bmcl.2014.03.069 | Lysosomal acid glucosylceramidase | 1 |
| 24803362 | 10.1016/j.bmcl.2014.03.069 | Beta-glucosidase | 1 |
Data from ChEMBL 36 via Core Engine