Compound Detail
CHEMBL83278
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Basic Information
| ChEMBL ID | CHEMBL83278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRXYEWPGDSAILC-UHFFFAOYSA-N |
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
163.2
MW (Da)
-2.62
ALogP
5
HBA
5
HBD
93.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.16
Ki 6 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactosidase CHEMBL2522 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
| Beta-glucosidase CHEMBL4192 | Ki | 4.57 | 4.57 | 27000.0 | 1 |
| Beta-glucosidase A CHEMBL4622 | Ki | 4.57 | 4.57 | 27000.0 | 1 |
| Beta-glucosidase CHEMBL4192 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.12 | 4.12 | 75000.0 | 1 |
| Alpha-mannosidase CHEMBL4193 | Ki | 4.1 | 4.1 | 80000.0 | 1 |
| Beta-glucosidase A CHEMBL4622 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactosidase | Ki | = | 25000.0 | nM | 4.6 | Inhibitory activity towards Beta-galactosidase from Jack bean | 11549453 |
| Beta-glucosidase | Ki | = | 27000.0 | nM | 4.57 | Inhibitory activity towards Beta-Glucosidase from Almond | 11549453 |
| Beta-glucosidase A | Ki | = | 27000.0 | nM | 4.57 | Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol | 11549453 |
| Beta-glucosidase | IC50 | = | 70000.0 | nM | 4.16 | Inhibitory activity towards Beta-Glucosidase from Almond | 11549453 |
| Unchecked | IC50 | = | 75000.0 | nM | 4.12 | Inhibitory activity towards Beta-galactosidase from Aspergillus oryzae | 11549453 |
| Unchecked | Ki | = | 75000.0 | nM | 4.12 | Inhibitory activity towards Beta-galactosidase from Aspergillus oryzae | 11549453 |
| Beta-glucosidase A | IC50 | = | 80000.0 | nM | 4.1 | Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol. | 11549453 |
| Alpha-mannosidase | Ki | = | 80000.0 | nM | 4.1 | Inhibitory activity towards Alpha-mannosidase from Jack bean | 11549453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11549453 | 10.1016/s0960-894x(01)00477-2 | Beta-galactosidase | 8 |
| 11549453 | 10.1016/s0960-894x(01)00477-2 | Unchecked | 5 |
| 11549453 | 10.1016/s0960-894x(01)00477-2 | Alpha-mannosidase | 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-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