Compound Detail
CHEMBL2207397
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Basic Information
| ChEMBL ID | CHEMBL2207397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVNSAAIWCWTCTJ-CEZCPVKQSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
163.2
MW (Da)
-2.97
ALogP
5
HBA
5
HBD
93.0
PSA (Ų)
0.30
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.72
IC50 3 meas. best 4.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucosidase A CHEMBL4622 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
| Beta-glucosidase CHEMBL4192 | Ki | 4.28 | 4.28 | 53000.0 | 1 |
| Beta-glucosidase A CHEMBL4622 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucosidase A | Ki | = | 19000.0 | nM | 4.72 | Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol | 11549453 |
| Beta-glucosidase | Ki | = | 53000.0 | nM | 4.28 | Inhibitory activity towards Beta-Glucosidase from Almond | 11549453 |
| Beta-glucosidase A | IC50 | = | 85000.0 | nM | 4.07 | Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol. | 11549453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11549453 | 10.1016/s0960-894x(01)00477-2 | Beta-galactosidase | 4 |
| 11549453 | 10.1016/s0960-894x(01)00477-2 | Unchecked | 3 |
| 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 | 3 |
| 23151473 | 10.1016/j.bmc.2012.10.011 | Unchecked | 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 |
| 23151473 | 10.1016/j.bmc.2012.10.011 | Alpha-mannosidase 2 | 1 |
| 23151473 | 10.1016/j.bmc.2012.10.011 | Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase | 1 |
Data from ChEMBL 36 via Core Engine