Compound Detail
CHEMBL1602023
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COc1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)N2CC(C)CC(C)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL1602023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSNZJLQSLBJKCF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
3.99
ALogP
7
HBA
1
HBD
103.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | IC50 | 5.88 | 5.88 | 1306.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.88 | 5.88 | 1310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | IC50 | = | 1306.0 | nM | 5.88 | PUBCHEM_BIOASSAY: Inhibitors of Bacterial Quorum Sensing Structure Activity Rela... | - |
| Unchecked | IC50 | = | 1310.0 | nM | 5.88 | Inhibition of Staphylococcus aureus AgrC3 | 23294220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23294220 | 10.1021/jm3014635 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine