Compound Detail
CHEMBL2337557
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(C)=O)CSC(=O)[C@H](CCSC)NC1=O
Basic Information
| ChEMBL ID | CHEMBL2337557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFFYVQWZXZGEQR-KOQQHMENSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
699.9
MW (Da)
1.69
ALogP
9
HBA
6
HBD
182.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.1 | 6.88 | 8.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8.0 | nM | 8.1 | Inhibition of Staphylococcus aureus AgrC2 | 23294220 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Staphylococcus aureus AgrC3 | 23294220 |
| Unchecked | IC50 | = | 930.0 | nM | 6.03 | Inhibition of Staphylococcus aureus AgrC1 | 23294220 |
| Unchecked | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of Staphylococcus aureus AgrC4 | 23294220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23294220 | 10.1021/jm3014635 | Unchecked | 4 |
Data from ChEMBL 36 via Core Engine