Compound Detail
CHEMBL4514439
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)N[C@H]1CSC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)CCCCNC1=O
Basic Information
| ChEMBL ID | CHEMBL4514439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVQKNKIPXRGEOX-FKBYEOEOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
1.65
ALogP
6
HBA
3
HBD
124.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.94 | 5.115 | 1141.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1141.0 | nM | 5.94 | Inhibition of AgrC-1 in Staphylococcus aureus RN9222 incubated for 1 hr in prese... | 31658413 |
| Unchecked | IC50 | = | 50700.0 | nM | 4.29 | 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 | 2 |
Data from ChEMBL 36 via Core Engine