Compound Detail
CHEMBL4782789
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O[C@@H]1[C@H](O)CN[C@@H]1Cn1cc(-c2ccc(OCCOCCn3cc(COCC(COCc4cn(CCOCCOc5ccc(-c6cn(C[C@H]7NC[C@@H](O)[C@H]7O)nn6)cc5)nn4)(COCc4cn(COCCOc5ccc(-c6cn(C[C@H]7NC[C@@H](O)[C@H]7O)nn6)cc5)nn4)COCc4cnnn4CCOCCOc4ccc(-c5cn(C[C@H]6NC[C@@H](O)[C@H]6O)nn5)cc4)nn3)cc2)nn1
Basic Information
| ChEMBL ID | CHEMBL4782789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNNPBCPMIVSJCP-QJQYWXOKSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1832.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.32
Ki 2 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase CHEMBL2179 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
| Lysosomal acid glucosylceramidase CHEMBL2179 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Alpha-galactosidase A CHEMBL2524 | Ki | 5.13 | 5.13 | 7400.0 | 1 |
| Alpha-galactosidase A CHEMBL2524 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal acid glucosylceramidase | Ki | = | 2600.0 | nM | 5.58 | Competitive inhibition of human recombinant lysosomal GCase using 4-methylumbell... | 32146376 |
| Lysosomal acid glucosylceramidase | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-... | 32146376 |
| Alpha-galactosidase A | Ki | = | 7400.0 | nM | 5.13 | Competitive inhibition of human recombinant lysosomal alpha-GalA using 4-methylu... | 32146376 |
| Alpha-galactosidase A | IC50 | = | 16000.0 | nM | 4.8 | 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 | Lysosomal acid glucosylceramidase | 2 |
| 32146376 | 10.1016/j.ejmech.2020.112173 | Alpha-galactosidase A | 2 |
Data from ChEMBL 36 via Core Engine