Compound Detail
CHEMBL3909220
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Basic Information
| ChEMBL ID | CHEMBL3909220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUZVOQYLKHKGJO-MKTIXIMESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
428.7
MW (Da)
4.34
ALogP
5
HBA
3
HBD
76.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.17
Ki 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 5.17 | 4.71 | 6800.0 | 2 |
| 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 |
|---|---|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of human beta-glucocerebrosidase using 4-methylumbelliferyl beta-D gl... | 26361824 |
| Unchecked | Ki | = | 11000.0 | nM | 4.96 | Competitive inhibition of bovine liver cytosolic beta-glucosidase using beta-D-g... | 26361824 |
| Lysosomal acid glucosylceramidase | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of human beta-glucocerebrosidase using 4-methylumbelliferyl beta-D gl... | 26361824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26361824 | 10.1016/j.ejmech.2015.08.038 | Unchecked | 15 |
| 26361824 | 10.1016/j.ejmech.2015.08.038 | Lysosomal acid glucosylceramidase | 8 |
| 26361824 | 10.1016/j.ejmech.2015.08.038 | Beta-galactosidase | 2 |
| 26361824 | 10.1016/j.ejmech.2015.08.038 | Alpha-galactosidase | 1 |
| 26361824 | 10.1016/j.ejmech.2015.08.038 | Alpha-mannosidase | 1 |
| 26361824 | 10.1016/j.ejmech.2015.08.038 | Lysosomal alpha-glucosidase | 1 |
Data from ChEMBL 36 via Core Engine