Compound Detail
CHEMBL2337547
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CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CCSC(=O)[C@H](Cc2ccccc2)N(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL2337547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNUCDAKIXUEMIZ-MUGJNUQGSA-N |
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
-0.80
ALogP
8
HBA
5
HBD
165.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 10.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.02 | 7.295 | 0.1 | 8 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.0957 | nM | 10.02 | Inhibition of AgrC-4 in Staphylococcus aureus AH1872 incubated for 24 hrs by flu... | 31658413 |
| Unchecked | IC50 | = | 0.257 | nM | 9.59 | Inhibition of AgrC-1 in Staphylococcus aureus AH1677 incubated for 24 hrs by flu... | 31658413 |
| Unchecked | IC50 | = | 0.329 | nM | 9.48 | Inhibition of AgrC-3 in Staphylococcus aureus AH1747 incubated for 24 hrs by flu... | 31658413 |
| Unchecked | IC50 | = | 0.9 | nM | 9.05 | Inhibition of AgrC-2 in Staphylococcus aureus AH430 incubated for 24 hrs by fluo... | 31658413 |
| Unchecked | IC50 | = | 1680.0 | nM | 5.78 | Inhibition of Staphylococcus aureus AgrC1 | 23294220 |
| Unchecked | IC50 | = | 1680.0 | nM | 5.78 | Inhibition of AgrC-1 in Staphylococcus aureus RN9222 incubated for 1 hr in prese... | 31658413 |
| Unchecked | IC50 | = | 47300.0 | nM | 4.33 | Inhibition of Staphylococcus aureus AgrC2 | 23294220 |
| Unchecked | IC50 | = | 47300.0 | nM | 4.33 | Inhibition of AgrC-2 in Staphylococcus aureus RN9372 incubated for 1 hr in prese... | 31658413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31658413 | 10.1021/acs.jmedchem.9b00798 | Unchecked | 6 |
| 23294220 | 10.1021/jm3014635 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine