Compound Detail
CHEMBL4085739
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 | CHEMBL4085739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEXGKPRMUKYMCW-ZDCRXTMVSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
217.3
MW (Da)
-0.13
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactosidase CHEMBL2522 | IC50 | 8.1 | 7.6167 | 8.0 | 3 |
| Beta-glucosidase CHEMBL3761 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactosidase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of beta-galactosidase in human PBMC using 4-methylumbelliferyl beta-D... | 27750150 |
| Beta-galactosidase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of beta-galactosidase derived from human peripheral blood mononuclear... | 30270003 |
| Beta-galactosidase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of beta-galactosidase in human PBMC using 4-methylumbelliferyl beta-D... | 27750150 |
| Beta-glucosidase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of beta-glucosidase derived from human peripheral blood mononuclear c... | 30270003 |
| Unchecked | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of beta-glucosidase in human PBMC using 4-methylumbelliferyl beta-D-g... | 27750150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27750150 | 10.1016/j.ejmech.2016.09.095 | Unchecked | 35 |
| 27750150 | 10.1016/j.ejmech.2016.09.095 | Beta-galactosidase | 20 |
| 30270003 | 10.1016/j.bmc.2018.09.023 | Beta-galactosidase | 5 |
| 30270003 | 10.1016/j.bmc.2018.09.023 | Unchecked | 2 |
| 31188588 | 10.1021/acs.jmedchem.9b00428 | Beta-galactosidase | 2 |
| 27750150 | 10.1016/j.ejmech.2016.09.095 | Beta-hexosaminidase subunit alpha | 1 |
| 30270003 | 10.1016/j.bmc.2018.09.023 | Beta-glucosidase | 1 |
| 30270003 | 10.1016/j.bmc.2018.09.023 | Alpha glucosidase | 1 |
Data from ChEMBL 36 via Core Engine