Compound Detail
CHEMBL4455523
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CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4455523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVVLRGOBYNDIBW-QIBSVWHASA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
757.9
MW (Da)
-1.37
ALogP
9
HBA
9
HBD
272.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.26 | 9.39 | 0.1 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.0551 | nM | 10.26 | Inhibition of AgrC-3 in Staphylococcus aureus AH1747 incubated for 24 hrs by flu... | 31658413 |
| Unchecked | IC50 | = | 0.192 | nM | 9.72 | Inhibition of AgrC-4 in Staphylococcus aureus AH1872 incubated for 24 hrs by flu... | 31658413 |
| Unchecked | IC50 | = | 1.2 | nM | 8.92 | Inhibition of AgrC-1 in Staphylococcus aureus AH1677 incubated for 24 hrs by flu... | 31658413 |
| Unchecked | IC50 | = | 2.19 | nM | 8.66 | Inhibition of AgrC-2 in Staphylococcus aureus AH430 incubated for 24 hrs by fluo... | 31658413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31658413 | 10.1021/acs.jmedchem.9b00798 | Unchecked | 4 |
| 31658413 | 10.1021/acs.jmedchem.9b00798 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine