Compound Detail
CHEMBL4791044
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O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2cccc([N+](=O)[O-])c2)c1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4791044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGHIDBNTOMZSTP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
6.57
ALogP
6
HBA
2
HBD
110.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sentrin-specific protease 2 CHEMBL2176776 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Sentrin-specific protease 1 CHEMBL1909484 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
| Sentrin-specific protease 5 CHEMBL4802012 | IC50 | 4.77 | 4.77 | 16900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sentrin-specific protease 2 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escheri... | 32717481 |
| Sentrin-specific protease 1 | IC50 | = | 11900.0 | nM | 4.92 | Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escheri... | 32717481 |
| Sentrin-specific protease 5 | IC50 | = | 16900.0 | nM | 4.77 | Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escheri... | 32717481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32717481 | 10.1016/j.ejmech.2020.112553 | Sentrin-specific protease 1 | 1 |
| 32717481 | 10.1016/j.ejmech.2020.112553 | Sentrin-specific protease 2 | 1 |
| 32717481 | 10.1016/j.ejmech.2020.112553 | Sentrin-specific protease 5 | 1 |
Data from ChEMBL 36 via Core Engine