Compound Detail
CHEMBL5429566
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O=C(O)C(F)(F)F.OC[C@H]1N[C@H](CCCCCCCCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5429566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGYHMUFCYROHIT-BXADTJMMSA-N |
| Parent Compound | CHEMBL5499835 |
| Active Moiety | CHEMBL5499835 |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
1.47
ALogP
6
HBA
6
HBD
113.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal alpha-glucosidase CHEMBL2608 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.4 | 5.6025 | 400.0 | 4 |
| Alpha-galactosidase CHEMBL5217 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Alpha-glucosidase CHEMBL5291954 | IC50 | 4.02 | 4.02 | 95000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal alpha-glucosidase | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human lysosomal alpha-glucosidase | 37125736 |
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | Inhibition of rice alpha glucosidase | 37125736 |
| Unchecked | IC50 | = | 950.0 | nM | 6.02 | Inhibition of rat intestinal maltase | 37125736 |
| Unchecked | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of bovine liver beta-galactosidase | 37125736 |
| Alpha-galactosidase | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of coffee bean alpha-galactosidase | 37125736 |
| Unchecked | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of Bovine liver beta-glucosidase | 37125736 |
| Alpha-glucosidase | IC50 | = | 95000.0 | nM | 4.02 | Inhibition of yeast alpha-glucosidase | 37125736 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37125736 | 10.1021/acs.jnatprod.3c00046 | Unchecked | 11 |
| 37125736 | 10.1021/acs.jnatprod.3c00046 | Alpha-glucosidase | 1 |
| 37125736 | 10.1021/acs.jnatprod.3c00046 | Lysosomal alpha-glucosidase | 1 |
| 37125736 | 10.1021/acs.jnatprod.3c00046 | Alpha-galactosidase | 1 |
| 37125736 | 10.1021/acs.jnatprod.3c00046 | Alpha-mannosidase | 1 |
| 37125736 | 10.1021/acs.jnatprod.3c00046 | Tissue alpha-L-fucosidase | 1 |
| 37125736 | 10.1021/acs.jnatprod.3c00046 | Beta-glucuronidase | 1 |
Data from ChEMBL 36 via Core Engine