Compound Detail
CHEMBL5564791
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Cc1c(NC(=O)CSc2nc3ccccc3cc2-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL5564791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTLGJMRVZQPGDW-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
7.91
ALogP
6
HBA
2
HBD
113.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.99
Ki 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-glucosidase CHEMBL5291954 | Ki | 6.0 | 6.0 | 990.0 | 1 |
| Alpha-glucosidase CHEMBL5291954 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-glucosidase | Ki | = | 990.0 | nM | 6.0 | Uncompetitive inhibition of Saccharomyces cerevisiae alpha-glucosidase using var... | 38508120 |
| Alpha-glucosidase | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alp... | 38508120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38508120 | 10.1016/j.ejmech.2024.116332 | Alpha-glucosidase | 2 |
Data from ChEMBL 36 via Core Engine