Compound Detail
CHEMBL207481
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CN(C)c1ccc(-c2cnc(-c3ccc(S(=O)(=O)NCCCCCCN4C[C@H](O)[C@@H](O)[C@H](O)[C@H]4CO)cc3)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL207481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJVMPACLHYCMPW-QEFMBMMRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
1.67
ALogP
10
HBA
5
HBD
159.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucosidase CHEMBL4663 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Alpha-mannosidase CHEMBL4193 | Ki | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucosidase | Ki | = | 1000.0 | nM | 6.0 | Inhibition of Agrobacterium sp. beta-glucosidase | 16481162 |
| Alpha-mannosidase | Ki | = | 65000.0 | nM | 4.19 | Inhibition of jack beans alpha-mannosidase | 16481162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16481162 | 10.1016/j.bmcl.2006.01.095 | Beta-glucosidase | 1 |
| 16481162 | 10.1016/j.bmcl.2006.01.095 | Alpha-mannosidase | 1 |
Data from ChEMBL 36 via Core Engine