Compound Detail
CHEMBL4457217
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[N-]=[N+]=NCCCCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21
Basic Information
| ChEMBL ID | CHEMBL4457217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAROPZJHQPENPG-MRLBHPIUSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
0.86
ALogP
7
HBA
4
HBD
151.0
PSA (Ų)
0.18
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.3
IC50 1 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-mannosidase CHEMBL3392945 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| Lysosomal alpha-mannosidase CHEMBL4059 | IC50 | 4.71 | 4.71 | 19300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-mannosidase | Ki | = | 500.0 | nM | 6.3 | Inhibition of jack bean Lysosomal alpha-mannosidase assessed as residual hydroly... | 31017416 |
| Lysosomal alpha-mannosidase | IC50 | = | 19300.0 | nM | 4.71 | Inhibition of Lysosomal alpha-mannosidase in wild-type human fibroblast cell lys... | 31017416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31017416 | 10.1021/acs.jmedchem.9b00153 | Lysosomal alpha-mannosidase | 7 |
| 31017416 | 10.1021/acs.jmedchem.9b00153 | Unchecked | 5 |
| 31017416 | 10.1021/acs.jmedchem.9b00153 | Alpha-mannosidase | 1 |
| 31017416 | 10.1021/acs.jmedchem.9b00153 | Alpha-galactosidase | 1 |
| 31017416 | 10.1021/acs.jmedchem.9b00153 | Beta-galactosidase | 1 |
| 31017416 | 10.1021/acs.jmedchem.9b00153 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine