Compound Detail
CHEMBL4476090
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CC(=O)N[C@H]1CSC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL4476090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGIKCEMZPHFASK-BZSNNMDCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
-0.15
ALogP
7
HBA
5
HBD
162.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.62 | 6.365 | 238.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 238.0 | nM | 6.62 | Inhibition of AgrC-2 in Staphylococcus aureus RN9372 incubated for 1 hr in prese... | 31658413 |
| Unchecked | IC50 | = | 770.0 | nM | 6.11 | Inhibition of AgrC-1 in Staphylococcus aureus RN9222 incubated for 1 hr in prese... | 31658413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31658413 | 10.1021/acs.jmedchem.9b00798 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine