Compound Detail
CHEMBL5561939
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O=C(CSc1nc2ccccc2cc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL5561939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVFLFURFKAQURT-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
7.83
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.75
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-glucosidase CHEMBL5291954 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Alpha-glucosidase CHEMBL5291954 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-glucosidase | Ki | = | 150.0 | nM | 6.82 | Competitive inhibition of Saccharomyces cerevisiae alpha-glucosidase using varyi... | 38508120 |
| Alpha-glucosidase | IC50 | = | 180.0 | nM | 6.75 | 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 | Rattus norvegicus | 12 |
| 38508120 | 10.1016/j.ejmech.2024.116332 | ADMET | 8 |
| 38508120 | 10.1016/j.ejmech.2024.116332 | Alpha-glucosidase | 2 |
Data from ChEMBL 36 via Core Engine