Compound Detail
CHEMBL176021
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Basic Information
| ChEMBL ID | CHEMBL176021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXBIFEVIBLOUGU-KCDKBNATSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
163.2
MW (Da)
-2.97
ALogP
5
HBA
5
HBD
93.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.2
Ki 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tissue alpha-L-fucosidase CHEMBL3545 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| Tissue alpha-L-fucosidase CHEMBL3545 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Tissue alpha-L-fucosidase CHEMBL4176 | IC50 | 5.46 | 5.46 | 3500.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Beta-galactosidase CHEMBL2680 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| Alpha-galactosidase A CHEMBL2524 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tissue alpha-L-fucosidase | Ki | = | 80.0 | nM | 7.1 | Ki value against bovine alpha-L-fucosidase | 15771446 |
| Tissue alpha-L-fucosidase | IC50 | = | 630.0 | nM | 6.2 | Inhibitory concentration against bovine alpha-L-fucosidase | 15771446 |
| Tissue alpha-L-fucosidase | IC50 | = | 3500.0 | nM | 5.46 | Inhibitory concentration against human alpha-fucosidase | 15771446 |
| Tissue alpha-L-fucosidase | IC50 | = | 3500.0 | nM | 5.46 | Inhibitory concentration against human alpha-L-fucosidase | 15771446 |
| Unchecked | IC50 | = | 13000.0 | nM | 4.89 | Inhibitory concentration against alpha-galactosidase of coffee bean | 15771446 |
| Beta-galactosidase | IC50 | = | 24000.0 | nM | 4.62 | Inhibitory concentration against beta-galactosidase of rat | 15771446 |
| Alpha-galactosidase A | IC50 | = | 45000.0 | nM | 4.35 | Inhibitory concentration against human alpha-galactosidase | 15771446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771446 | 10.1021/jm0495881 | Tissue alpha-L-fucosidase | 4 |
| 15771446 | 10.1021/jm0495881 | Beta-galactosidase | 3 |
| 15771446 | 10.1021/jm0495881 | Beta-mannosidase | 2 |
| 15771446 | 10.1021/jm0495881 | Alpha-mannosidase | 2 |
| 15771446 | 10.1021/jm0495881 | Alpha-glucosidase | 1 |
| 15771446 | 10.1021/jm0495881 | Maltase-glucoamylase | 1 |
| 15771446 | 10.1021/jm0495881 | Cytosolic beta-glucosidase | 1 |
| 15771446 | 10.1021/jm0495881 | Lysosomal alpha-mannosidase | 1 |
| 15771446 | 10.1021/jm0495881 | Alpha-galactosidase A | 1 |
| 15771446 | 10.1021/jm0495881 | Sucrase-isomaltase, intestinal | 1 |
| 15771446 | 10.1021/jm0495881 | Epididymis-specific alpha-mannosidase | 1 |
| 15771446 | 10.1021/jm0495881 | Unchecked | 1 |
| 15771446 | 10.1021/jm0495881 | Alpha-galactosidase C | 1 |
Data from ChEMBL 36 via Core Engine