Compound Detail
CHEMBL3982827
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3982827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMRLKKHEEMCWNN-ZVCNHTCMSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
0.33
ALogP
5
HBA
3
HBD
85.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.7
IC50 2 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 4.7 | 4.5633 | 20000.0 | 3 |
| Beta-hexosaminidase subunit alpha CHEMBL1250415 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 20000.0 | nM | 4.7 | Non-competitive inhibition of jack bean beta-N-acetylglucosaminidase using p-nit... | 26564401 |
| Unchecked | Ki | = | 27000.0 | nM | 4.57 | Competitive inhibition of human placental beta-N-acetylglucosaminidase using p-n... | 26564401 |
| Unchecked | Ki | = | 38000.0 | nM | 4.42 | Non-competitive inhibition of bovine kidney beta-N-acetylglucosaminidase using p... | 26564401 |
| Beta-hexosaminidase subunit alpha | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of beta-hexosaminidase alpha in human skin fibroblast lysate using 4-... | 26564401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26564401 | 10.1016/j.ejmech.2015.10.038 | Unchecked | 12 |
| 26564401 | 10.1016/j.ejmech.2015.10.038 | Alpha-mannosidase | 1 |
| 26564401 | 10.1016/j.ejmech.2015.10.038 | Uncharacterized protein | 1 |
| 26564401 | 10.1016/j.ejmech.2015.10.038 | Alpha-galactosidase | 1 |
| 26564401 | 10.1016/j.ejmech.2015.10.038 | Beta-N-acetyl-D-hexosaminidase-A/B | 1 |
| 26564401 | 10.1016/j.ejmech.2015.10.038 | Beta-hexosaminidase subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine