Compound Detail
CHEMBL4518791
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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](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)COC(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4518791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIYVRUHNLZFEEU-NWHYMTRRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
862.9
MW (Da)
-5.80
ALogP
14
HBA
12
HBD
368.7
PSA (Ų)
0.06
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-histidine kinase AgrC CHEMBL4726 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-histidine kinase AgrC | IC50 | = | 7.9 | nM | 8.1 | Inhibition of AgrC in mid-exponential phase Staphylococcus aureus RN6390B assess... | 31658413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31658413 | 10.1021/acs.jmedchem.9b00798 | Receptor-histidine kinase AgrC | 1 |
Data from ChEMBL 36 via Core Engine