Compound Detail
CHEMBL3350086
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Basic Information
| ChEMBL ID | CHEMBL3350086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJOZFAFEQVQFJI-KAZBKCHUSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
162.2
MW (Da)
-3.00
ALogP
5
HBA
5
HBD
98.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
Ki 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase CHEMBL2179 | Ki | 7.6 | 7.6 | 25.0 | 2 |
| Alpha-galactosidase A CHEMBL2524 | IC50 | 7.28 | 6.725 | 53.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | Ki | = | 25.1 | nM | 7.6 | Tested for inhibitory activity against Beta-glucosidase from Agrobacterium speci... | 11327590 |
| Lysosomal acid glucosylceramidase | Ki | = | 25.0 | nM | 7.6 | Inhibitory activity against Agrobacterium sp. Beta-glucosidase employing fluores... | 11392550 |
| Alpha-galactosidase A | IC50 | = | 53.0 | nM | 7.28 | Inhibition of human recombinant lysosomal alpha GAL-A using 4-methylberiilyl alp... | 27474919 |
| Alpha-galactosidase A | IC50 | = | 670.0 | nM | 6.17 | Inhibition of human recombinant lysosomal alpha GAL-A using 4-methylberiilyl alp... | 27474919 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27474919 | 10.1016/j.ejmech.2016.07.025 | Alpha-galactosidase A | 17 |
| 27474919 | 10.1016/j.ejmech.2016.07.025 | Unchecked | 7 |
| 11327590 | 10.1016/s0960-894x(01)00126-3 | Lysosomal acid glucosylceramidase | 1 |
| 11392550 | 10.1016/s0960-894x(01)00209-8 | Lysosomal acid glucosylceramidase | 1 |
| 27474919 | 10.1016/j.ejmech.2016.07.025 | Beta-galactosidase | 1 |
| 27474919 | 10.1016/j.ejmech.2016.07.025 | Lysosomal acid glucosylceramidase | 1 |
| 27474919 | 10.1016/j.ejmech.2016.07.025 | Lysosomal alpha-glucosidase | 1 |
| 27474919 | 10.1016/j.ejmech.2016.07.025 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine