Compound Detail
CHEMBL1354754
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COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
Basic Information
| ChEMBL ID | CHEMBL1354754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAXLLTGQLIGRRV-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
1.48
ALogP
10
HBA
1
HBD
154.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.22
EC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sentrin-specific protease 8 CHEMBL1741207 | IC50 | 5.22 | 5.22 | 6060.0 | 1 |
| Sentrin-specific protease 6 CHEMBL1741215 | IC50 | 5.2 | 5.2 | 6270.0 | 1 |
| Sentrin-specific protease 7 CHEMBL1741213 | IC50 | 5.03 | 5.03 | 9280.0 | 1 |
| Caspase-3 CHEMBL2334 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
| Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622 | EC50 | 4.4 | 4.4 | 40046.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sentrin-specific protease 8 | IC50 | = | 6060.0 | nM | 5.22 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... | - |
| Sentrin-specific protease 6 | IC50 | = | 6270.0 | nM | 5.2 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... | - |
| Sentrin-specific protease 7 | IC50 | = | 9280.0 | nM | 5.03 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... | - |
| Caspase-3 | IC50 | = | 17100.0 | nM | 4.77 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... | - |
| Mitochondrial peptide methionine sulfoxide reductase | EC50 | = | 40046.0 | nM | 4.4 | PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... | - |
Data from ChEMBL 36 via Core Engine