Compound Detail
CHEMBL359961
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CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL359961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGDDIYHUJYWFFZ-NBPZMBJASA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
889.0
MW (Da)
-4.42
ALogP
15
HBA
13
HBD
347.9
PSA (Ų)
0.08
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-histidine kinase AgrC CHEMBL4726 | IC50 | 9.52 | 8.02 | 0.3 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-histidine kinase AgrC | IC50 | = | 0.3 | nM | 9.52 | Concentration required to inhibit quorum sensor of Staphylococcus aureus | 15341477 |
| Receptor-histidine kinase AgrC | IC50 | = | 10.0 | nM | 8.0 | Concentration required to inhibit quorum sensor of Staphylococcus aureus | 15341477 |
| Receptor-histidine kinase AgrC | IC50 | = | 12.0 | nM | 7.92 | Concentration required to inhibit quorum sensor of Staphylococcus aureus | 15341477 |
| Receptor-histidine kinase AgrC | IC50 | = | 230.0 | nM | 6.64 | Concentration required to inhibit quorum sensor of Staphylococcus aureus | 15341477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341477 | 10.1021/jm0400754 | Receptor-histidine kinase AgrC | 4 |
Data from ChEMBL 36 via Core Engine