Compound Detail
CHEMBL313295
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Basic Information
| ChEMBL ID | CHEMBL313295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZXVNBNMCOTOGT-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
212.2
MW (Da)
-0.94
ALogP
5
HBA
4
HBD
77.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.19
Ki 3 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucosidase CHEMBL4192 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.35 | 4.35 | 45000.0 | 1 |
| Beta-glucosidase A CHEMBL4622 | Ki | 4.22 | 4.22 | 60000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucosidase | Ki | = | 12000.0 | nM | 4.92 | Inhibitory activity towards Beta-Glucosidase from Almond | 11549453 |
| Unchecked | Ki | = | 45000.0 | nM | 4.35 | Inhibitory activity towards Alpha-glucosidase from Baker yeast (isomaltase) | 11549453 |
| Beta-glucosidase A | Ki | = | 60000.0 | nM | 4.22 | Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol | 11549453 |
| Unchecked | IC50 | = | 65000.0 | nM | 4.19 | Inhibitory activity towards Alpha-glucosidase from Baker yeast (isomaltase) | 11549453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11549453 | 10.1016/s0960-894x(01)00477-2 | Unchecked | 6 |
| 11549453 | 10.1016/s0960-894x(01)00477-2 | Beta-galactosidase | 4 |
| 11549453 | 10.1016/s0960-894x(01)00477-2 | Beta-glucosidase | 3 |
| 11549453 | 10.1016/s0960-894x(01)00477-2 | Beta-glucosidase A | 3 |
| 11549453 | 10.1016/s0960-894x(01)00477-2 | Alpha-mannosidase | 2 |
| 11549453 | 10.1016/s0960-894x(01)00477-2 | Alpha-glucosidase | 1 |
| 11549453 | 10.1016/s0960-894x(01)00477-2 | Glucoamylase | 1 |
| 11549453 | 10.1016/s0960-894x(01)00477-2 | Glucoamylase 1 | 1 |
Data from ChEMBL 36 via Core Engine