Compound Detail
CHEMBL596322
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O=C1/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)SC(=S)N1c1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL596322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPKXLEFIBHBPKU-MLPAPPSSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
482.3
MW (Da)
4.38
ALogP
8
HBA
1
HBD
126.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.81 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Staphylococcus aureus sortase A deltaN59 mutant assessed as Dap(Dn... | 19781950 |
| Unchecked | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Bacillus anthracis sortase A by FRET assay | 19781950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19781950 | 10.1016/j.bmc.2009.08.067 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine