Compound Detail
CHEMBL5590029
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COc1cc(OC)c(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL5590029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFDMGOJWFQVHKR-ZDLGFXPLSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
430.4
MW (Da)
3.86
ALogP
8
HBA
0
HBD
108.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-glucosidase CHEMBL5291954 | IC50 | 4.94 | 4.94 | 11370.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.55 | 4.55 | 28380.0 | 1 |
| Alpha-amylase CHEMBL3308960 | IC50 | 4.35 | 4.35 | 44620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-glucosidase | IC50 | = | 11370.0 | nM | 4.94 | Inhibition of yeast Alpha glucosidase 4-nitrophenyl-alpha-D-glucopyranoside incu... | 38252989 |
| No relevant target | IC50 | = | 28380.0 | nM | 4.55 | Antioxidant activity assessed as DPPH radical scavenging activity measured for 3... | 38252989 |
| Alpha-amylase | IC50 | = | 44620.0 | nM | 4.35 | Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincu... | 38252989 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38252989 | 10.1016/j.ejmech.2024.116139 | PANC-1 | 2 |
| 38252989 | 10.1016/j.ejmech.2024.116139 | Alpha-glucosidase | 1 |
| 38252989 | 10.1016/j.ejmech.2024.116139 | Alpha-amylase | 1 |
| 38252989 | 10.1016/j.ejmech.2024.116139 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine