Compound Detail
CHEMBL3742171
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CC(C)[C@@H]1NC(=O)C[C@H](/C=C/c2ccccc2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3742171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCQYXHBWHHEYIM-DNSLKWDESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
1.94
ALogP
6
HBA
4
HBD
142.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Accessory gene regulator protein A CHEMBL1681616 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Accessory gene regulator protein A | IC50 | = | 300.0 | nM | 6.52 | Inhibition of agr-mediated quorum sensing in Staphylococcus aureus after 5 hrs b... | 26575343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26575343 | 10.1021/acs.jnatprod.5b00540 | Accessory gene regulator protein A | 2 |
| 26575343 | 10.1021/acs.jnatprod.5b00540 | Micrococcus luteus | 1 |
| 26575343 | 10.1021/acs.jnatprod.5b00540 | Escherichia coli | 1 |
| 26575343 | 10.1021/acs.jnatprod.5b00540 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine