Compound Detail
CHEMBL476343
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CN1C(=O)[C@H](O)[C@H](O)[C@H]1CN[C@@H](COC(=O)c1ccc(Br)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL476343 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKHOPRZQBRZOTI-WJFTUGDTSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
463.3
MW (Da)
1.50
ALogP
6
HBA
3
HBD
99.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal alpha-mannosidase CHEMBL4059 | IC50 | 6.12 | 5.12 | 750.0 | 3 |
| ADMET CHEMBL612558 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal alpha-mannosidase | IC50 | = | 750.0 | nM | 6.12 | Inhibition of alpha-mannosidase in human HCEC | 18599296 |
| Lysosomal alpha-mannosidase | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of alpha-mannosidase in human LNZ308 cells | 18599296 |
| Lysosomal alpha-mannosidase | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of alpha-mannosidase in human LN18 cells | 18599296 |
| ADMET | IC50 | = | 100000.0 | nM | 4.0 | Growth inhibition of human HCEC after 24 hrs by MTT assay | 18599296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18599296 | 10.1016/j.bmc.2008.06.021 | Lysosomal alpha-mannosidase | 3 |
| 18599296 | 10.1016/j.bmc.2008.06.021 | NON-PROTEIN TARGET | 2 |
| 18599296 | 10.1016/j.bmc.2008.06.021 | HCEC | 1 |
| 18599296 | 10.1016/j.bmc.2008.06.021 | ADMET | 1 |
| 18599296 | 10.1016/j.bmc.2008.06.021 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine