Compound Detail
CHEMBL4856778
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O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(O)c12
Basic Information
| ChEMBL ID | CHEMBL4856778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEDDIBAIWPIIBD-XQOGOWKJSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
422.3
MW (Da)
-0.72
ALogP
11
HBA
8
HBD
201.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Maltase-glucoamylase CHEMBL2074 | IC50 | 4.89 | 4.885 | 13000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Maltase-glucoamylase | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincu... | 30282319 |
| Maltase-glucoamylase | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincu... | 30282319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30282319 | 10.1016/j.ejmech.2018.07.073 | Unchecked | 6 |
| 30282319 | 10.1016/j.ejmech.2018.07.073 | Alpha glucosidase | 3 |
| 30282319 | 10.1016/j.ejmech.2018.07.073 | Maltase-glucoamylase | 2 |
| 33974421 | 10.1021/acs.jnatprod.0c01141 | Staphylococcus aureus | 1 |
| 33974421 | 10.1021/acs.jnatprod.0c01141 | Bacillus subtilis | 1 |
| 33974421 | 10.1021/acs.jnatprod.0c01141 | Mycolicibacterium smegmatis | 1 |
| 33974421 | 10.1021/acs.jnatprod.0c01141 | Escherichia coli | 1 |
| 30282319 | 10.1016/j.ejmech.2018.07.073 | Alpha-glucosidase | 1 |
Data from ChEMBL 36 via Core Engine