Compound Detail
CHEMBL3976877
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COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2cn(CC(=O)Nc3ccc(Cl)cc3Cl)nn2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL3976877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDBOYXNMALHRKT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
639.5
MW (Da)
7.49
ALogP
8
HBA
1
HBD
96.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha glucosidase CHEMBL3833502 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Oligo-1,6-glucosidase IMA1 CHEMBL5848 | IC50 | 4.67 | 4.67 | 21630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha glucosidase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of alpha-glucosidase (unknown origin) | 31112894 |
| Oligo-1,6-glucosidase IMA1 | IC50 | = | 21630.0 | nM | 4.67 | Inhibition of bakers yeast alpha-glucosidase using p-nitrophenyl-alpha-D-glucopy... | 27810241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27810241 | 10.1016/j.bmcl.2016.10.057 | Oligo-1,6-glucosidase IMA1 | 1 |
| 31112894 | 10.1016/j.ejmech.2019.04.025 | Alpha glucosidase | 1 |
Data from ChEMBL 36 via Core Engine