Compound Detail
CHEMBL208677
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CN(C)c1cccc2c(S(=O)(=O)NCCNC(=O)CCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cccc12
Basic Information
| ChEMBL ID | CHEMBL208677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDOSPTGVHAVBLK-USXZWKKNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
-0.38
ALogP
9
HBA
6
HBD
162.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucosidase CHEMBL4663 | Ki | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucosidase | Ki | = | 140.0 | nM | 6.85 | Inhibition of Agrobacterium sp. beta-glucosidase | 16481162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16481162 | 10.1016/j.bmcl.2006.01.095 | Beta-glucosidase | 1 |
Data from ChEMBL 36 via Core Engine