Compound Detail
CHEMBL3289785
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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)CSC(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3289785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOMDIOPXFUESDK-NWHYMTRRSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
879.0
MW (Da)
-5.08
ALogP
14
HBA
12
HBD
359.4
PSA (Ų)
0.07
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.0 | 7.8475 | 1.0 | 4 |
| Receptor-histidine kinase AgrC CHEMBL4726 | IC50 | 8.54 | 8.515 | 2.9 | 2 |
| Accessory gene regulator protein A CHEMBL1681616 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Agonist activity at AgrC-3 in Staphylococcus aureus incubated for 60 to 90 mins ... | 31658413 |
| Receptor-histidine kinase AgrC | IC50 | = | 2.9 | nM | 8.54 | Inhibition of AgrC in mid-exponential phase Staphylococcus aureus RN6390B assess... | 31658413 |
| Receptor-histidine kinase AgrC | IC50 | = | 3.2 | nM | 8.49 | Inhibition of AgrC in mid-exponential phase Staphylococcus aureus RN8463 assesse... | 31658413 |
| Accessory gene regulator protein A | IC50 | = | 12.0 | nM | 7.92 | Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus ... | 24911880 |
| Unchecked | IC50 | = | 12.0 | nM | 7.92 | Inhibition of AgrC-1 Staphylococcus aureus RN10829 incubated for 45 mins by beta... | 31658413 |
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of AgrC-1 in Staphylococcus aureus RN9222 incubated for 60 to 90 mins... | 31658413 |
| Unchecked | IC50 | = | 86.0 | nM | 7.07 | Agonist activity at AgrC-4 in Staphylococcus aureus RN9371 incubated for 60 to 9... | 31658413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31658413 | 10.1021/acs.jmedchem.9b00798 | Unchecked | 5 |
| 31658413 | 10.1021/acs.jmedchem.9b00798 | Receptor-histidine kinase AgrC | 3 |
| 24911880 | 10.1021/np5000704 | Accessory gene regulator protein A | 2 |
Data from ChEMBL 36 via Core Engine