Compound Detail
CHEMBL3983808
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Basic Information
| ChEMBL ID | CHEMBL3983808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTJBHKHPRXFAGJ-BWFMDABDSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
357.5
MW (Da)
1.36
ALogP
5
HBA
3
HBD
85.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.22
IC50 2 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.22 | 6.0167 | 600.0 | 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 | = | 600.0 | nM | 6.22 | Competitive inhibition of human placental beta-N-acetylglucosaminidase using p-n... | 26564401 |
| Unchecked | Ki | = | 650.0 | nM | 6.19 | Non-competitive inhibition of bovine kidney beta-N-acetylglucosaminidase using p... | 26564401 |
| Unchecked | Ki | = | 2300.0 | nM | 5.64 | Non-competitive inhibition of jack bean beta-N-acetylglucosaminidase using p-nit... | 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