Compound Detail
CHEMBL4792854
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O=C(NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)c1cc(C(=O)NC(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)cc(C(=O)NC(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)c1
Basic Information
| ChEMBL ID | CHEMBL4792854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCWNCLLUJRRPFV-YLLYDAKKSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
4366.7
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Ki 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-galactosidase A CHEMBL2524 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | Ki | 6.11 | 6.11 | 770.0 | 1 |
| Alpha-galactosidase A CHEMBL2524 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-galactosidase A | Ki | = | 200.0 | nM | 6.7 | Competitive inhibition of human recombinant lysosomal alpha-GalA using 4-methylu... | 32146376 |
| Lysosomal acid glucosylceramidase | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-... | 32146376 |
| Lysosomal acid glucosylceramidase | Ki | = | 770.0 | nM | 6.11 | Competitive inhibition of human recombinant lysosomal GCase using 4-methylumbell... | 32146376 |
| Alpha-galactosidase A | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human recombinant lysosomal alpha-GalA using 4-methylumbelliferyl-... | 32146376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32146376 | 10.1016/j.ejmech.2020.112173 | Alpha-galactosidase A | 5 |
| 32146376 | 10.1016/j.ejmech.2020.112173 | Lysosomal acid glucosylceramidase | 2 |
| 32146376 | 10.1016/j.ejmech.2020.112173 | Fibroblast | 1 |
Data from ChEMBL 36 via Core Engine