Compound Detail
CHEMBL3621533
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Basic Information
| ChEMBL ID | CHEMBL3621533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZZBTVIUKPMJNE-DHJWIAQBSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
217.2
MW (Da)
-2.56
ALogP
5
HBA
4
HBD
101.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.12
Ki 4 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-mannosidase CHEMBL3392945 | Ki | 7.37 | 7.37 | 43.0 | 1 |
| Alpha-mannosidase CHEMBL3392945 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Beta-galactosidase CHEMBL3482 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Beta-galactosidase CHEMBL3482 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.85 | 4.785 | 14000.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-mannosidase | Ki | = | 43.0 | nM | 7.37 | Inhibition of jack bean alpha-mannosidase using 10 mM p-nitrophenyl-alpha-D-mann... | 26375725 |
| Alpha-mannosidase | IC50 | = | 75.0 | nM | 7.12 | Inhibition of jack bean alpha-mannosidase using 10 mM p-nitrophenyl-alpha-D-mann... | 26375725 |
| Beta-galactosidase | Ki | = | 2400.0 | nM | 5.62 | Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-g... | 26375725 |
| Beta-galactosidase | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-g... | 26375725 |
| Unchecked | Ki | = | 14000.0 | nM | 4.85 | Inhibition of aspergillus niger alpha-galactosidase using 10 mM p-nitrophenyl-al... | 26375725 |
| Unchecked | Ki | = | 19000.0 | nM | 4.72 | Inhibition of bovine liver beta-glucosidase using 10 mM p-nitrophenyl-alpha-D-gl... | 26375725 |
| Unchecked | IC50 | = | 39000.0 | nM | 4.41 | Inhibition of bovine liver beta-glucosidase using 10 mM p-nitrophenyl-alpha-D-gl... | 26375725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26375725 | 10.1021/acs.jmedchem.5b00951 | Unchecked | 5 |
| 26375725 | 10.1021/acs.jmedchem.5b00951 | Splenocyte | 3 |
| 26375725 | 10.1021/acs.jmedchem.5b00951 | NON-PROTEIN TARGET | 2 |
| 26375725 | 10.1021/acs.jmedchem.5b00951 | Alpha-mannosidase | 2 |
| 26375725 | 10.1021/acs.jmedchem.5b00951 | Beta-galactosidase | 2 |
| 26375725 | 10.1021/acs.jmedchem.5b00951 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine