Compound Detail
CHEMBL457113
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Basic Information
| ChEMBL ID | CHEMBL457113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLVABQOHQXBNMY-NSHDSACASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
267.7
MW (Da)
1.70
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcriptional activator protein LuxR CHEMBL5867 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Transcriptional activator protein TraR CHEMBL5865 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcriptional activator protein LuxR | IC50 | = | 970.0 | nM | 6.01 | Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibitio... | 18760602 |
| Unchecked | IC50 | = | 2200.0 | nM | 5.66 | Antagonist activity at Escherichia coli DH5alpha LasR receptor assessed as inhib... | 18760602 |
| Transcriptional activator protein TraR | IC50 | = | 3300.0 | nM | 5.48 | Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as... | 18760602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18760602 | 10.1016/j.bmcl.2008.07.089 | Transcriptional activator protein TraR | 1 |
| 18760602 | 10.1016/j.bmcl.2008.07.089 | Unchecked | 1 |
| 18760602 | 10.1016/j.bmcl.2008.07.089 | Transcriptional activator protein LuxR | 1 |
Data from ChEMBL 36 via Core Engine