Compound Detail
CHEMBL199442
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Basic Information
| ChEMBL ID | CHEMBL199442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIRNCTMNXYLSQM-YRNVUSSQSA-N |
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
4.10
ALogP
5
HBA
3
HBD
103.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.6
Ki 1 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.6 | 5.0225 | 2500.0 | 4 |
| Unchecked CHEMBL612545 | Ki | 5.03 | 5.03 | 9250.0 | 1 |
| Alpha-amylase CHEMBL4215 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
| Beta-amylase CHEMBL4371 | IC50 | 4.61 | 4.61 | 24800.0 | 1 |
| Tissue alpha-L-fucosidase CHEMBL3545 | IC50 | 4.04 | 4.04 | 91000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Trypanosoma cruzi trans-Sialidase | 22154559 |
| Unchecked | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Trypanosoma cruzi trans-sialidase | 26188621 |
| Unchecked | Ki | = | 9250.0 | nM | 5.03 | Inhibitory activity against baker's yeast alpha glucosidase | 16202584 |
| Unchecked | IC50 | = | 15600.0 | nM | 4.81 | Inhibitory activity against baker's yeast alpha glucosidase | 16202584 |
| Alpha-amylase | IC50 | = | 16800.0 | nM | 4.78 | Inhibitory activity against Bacillus licheniformis alpha amylase | 16202584 |
| Beta-amylase | IC50 | = | 24800.0 | nM | 4.61 | Inhibitory activity against barley beta amylase | 16202584 |
| Unchecked | IC50 | = | 82670.0 | nM | 4.08 | Inhibition of Saccharomyces cerevisiae alpha-glucosidase using PNPG as substrate... | 31927314 |
| Tissue alpha-L-fucosidase | IC50 | = | 91000.0 | nM | 4.04 | Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated f... | 31927314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16202584 | 10.1016/j.bmcl.2005.08.087 | Unchecked | 2 |
| 16202584 | 10.1016/j.bmcl.2005.08.087 | Alpha-amylase | 1 |
| 16202584 | 10.1016/j.bmcl.2005.08.087 | Beta-amylase | 1 |
| 22154559 | 10.1016/j.bmc.2011.11.022 | Unchecked | 1 |
| 26188621 | 10.1016/j.ejmech.2015.06.052 | Unchecked | 1 |
| 31927314 | 10.1016/j.ejmech.2020.112034 | Unchecked | 1 |
| 31927314 | 10.1016/j.ejmech.2020.112034 | Tissue alpha-L-fucosidase | 1 |
| 31927314 | 10.1016/j.ejmech.2020.112034 | Alpha-mannosidase | 1 |
Data from ChEMBL 36 via Core Engine