Compound Detail
CHEMBL4446060
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O=C1COCCOCCNC(=O)[C@H](NC(=O)Cc2ccccc2)CSC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)[C@H](CC2CCCC2)N1
Basic Information
| ChEMBL ID | CHEMBL4446060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNOJPEMTECGXMS-YTCPBCGMSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
687.3
MW (Da)
2.58
ALogP
8
HBA
4
HBD
151.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.41 | 8.58 | 0.4 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.387 | nM | 9.41 | Inhibition of AgrC-3 in Staphylococcus aureus AH1747 incubated for 24 hrs by flu... | 31658413 |
| Unchecked | IC50 | = | 3.87 | nM | 8.41 | Inhibition of AgrC-4 in Staphylococcus aureus AH1872 incubated for 24 hrs by flu... | 31658413 |
| Unchecked | IC50 | = | 4.88 | nM | 8.31 | Inhibition of AgrC-1 in Staphylococcus aureus AH1677 incubated for 24 hrs by flu... | 31658413 |
| Unchecked | IC50 | = | 6.47 | nM | 8.19 | 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 |
Data from ChEMBL 36 via Core Engine