Compound Detail
CHEMBL4448232
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C#CCCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSC(=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)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL4448232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZBNFIZINBMQPE-IYHSVJQMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
855.1
MW (Da)
0.34
ALogP
10
HBA
8
HBD
263.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of AgrC-1 in Staphylococcus aureus AH1677 incubated for 24 hrs by flu... | 31658413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31658413 | 10.1021/acs.jmedchem.9b00798 | Unchecked | 4 |
Data from ChEMBL 36 via Core Engine