Compound Detail
CHEMBL4527510
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CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)CSC(=O)[C@@H](CC(C)C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4527510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNZCCLDEVDVPDI-BWNGLWBPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
999.2
MW (Da)
1.49
ALogP
12
HBA
9
HBD
295.5
PSA (Ų)
0.09
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.31 | nM | 9.51 | Inhibition of AgrC-1 Staphylococcus aureus RN10829 incubated for 45 mins by beta... | 31658413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31658413 | 10.1021/acs.jmedchem.9b00798 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine