Compound Detail
CHEMBL199829
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Basic Information
| ChEMBL ID | CHEMBL199829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCEAUELSIXURQB-UUILKARUSA-N |
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
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 9 meas. best 6.4
Ki 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.4 | 5.645 | 400.0 | 4 |
| Trans-sialidase CHEMBL4105902 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Beta-amylase CHEMBL4371 | IC50 | 4.19 | 4.19 | 65000.0 | 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 | Ki | = | 240.0 | nM | 6.62 | Inhibitory activity against baker's yeast alpha glucosidase | 16202584 |
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | Inhibitory activity against baker's yeast alpha glucosidase | 16202584 |
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Inhibition of Trypanosoma cruzi trans-Sialidase | 22154559 |
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Inhibition of Trypanosoma cruzi trans-sialidase | 26188621 |
| Trans-sialidase | IC50 | = | 900.0 | nM | 6.05 | Inhibition of Trypanosoma cruzi trans-sialidase using CF3MuSA as substrate by UV... | 30199703 |
| Beta-amylase | IC50 | = | 65000.0 | nM | 4.19 | 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 |
| 30199703 | 10.1016/j.ejmech.2018.08.089 | Trans-sialidase | 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