Compound Detail
CHEMBL4299399
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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4299399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUFXOAAUWZOOIT-ZJGALDLUSA-N |
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
645.6
MW (Da)
-8.56
ALogP
19
HBA
14
HBD
321.2
PSA (Ų)
0.10
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.16 | 5.29 | 685.0 | 2 |
| Maltase-glucoamylase CHEMBL2074 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
| Pancreatic alpha-amylase CHEMBL5730 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Alpha-glucosidase MAL12 CHEMBL2932 | IC50 | 4.47 | 4.47 | 33900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 685.0 | nM | 6.16 | Inhibition of Saccharomyces cerevisiae alpha-Glucosidase using p-nitrophenyl-alp... | 26706176 |
| Maltase-glucoamylase | IC50 | = | 15200.0 | nM | 4.82 | Inhibition of human small intestine microsomal maltase using maltose as substrat... | 27325449 |
| Pancreatic alpha-amylase | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of porcine pancreatic alpha-amylase assessed as starch digestion up t... | 26631440 |
| Alpha-glucosidase MAL12 | IC50 | = | 33900.0 | nM | 4.47 | Inhibition of yeast alpha-glucosidase MAL12 using 4-nitrophenyl-alpha-D-glucopyr... | 27406797 |
| Unchecked | IC50 | = | 38250.0 | nM | 4.42 | Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyrano... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26631440 | 10.1016/j.bmc.2015.11.008 | Pancreatic alpha-amylase | 2 |
| 26491979 | 10.1016/j.ejmech.2015.10.017 | Unchecked | 1 |
| 26631440 | 10.1016/j.bmc.2015.11.008 | Unchecked | 1 |
| 26706176 | 10.1016/j.bmcl.2015.12.009 | Unchecked | 1 |
| - | 10.1039/C5MD00280J | Unchecked | 1 |
| 26922036 | 10.1016/j.bmc.2016.02.018 | Unchecked | 1 |
| 26972921 | 10.1016/j.bmc.2016.02.037 | Unchecked | 1 |
| 26727375 | 10.1021/acs.jnatprod.5b00924 | Unchecked | 1 |
| 27177827 | 10.1016/j.bmcl.2016.04.071 | Unchecked | 1 |
| 27325449 | 10.1016/j.bmc.2016.06.013 | Maltase-glucoamylase | 1 |
| 27406797 | 10.1016/j.bmcl.2016.06.086 | Alpha-glucosidase MAL12 | 1 |
Data from ChEMBL 36 via Core Engine