Compound Detail
CHEMBL1814829
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Basic Information
| ChEMBL ID | CHEMBL1814829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNXSGGJSWVMKAD-JTQLQIEISA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
257.4
MW (Da)
1.67
ALogP
4
HBA
1
HBD
63.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.7
IC50 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcriptional activator protein LuxR CHEMBL5351 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Transcriptional activator protein TraR CHEMBL5865 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcriptional activator protein LuxR | IC50 | = | 350.0 | nM | 6.46 | Antagonist activity at Vibrio fischeri ESI 114 (delta-LuxI) LuxR assessed as inh... | 21798746 |
| Transcriptional activator protein TraR | EC50 | = | 20000.0 | nM | 4.7 | Agonist activity at Agrobacterium tumefaciens WCF (pCF372) TraR after 8 hrs by b... | 21798746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21798746 | 10.1016/j.bmc.2011.06.071 | Transcriptional activator protein LuxR | 3 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Transcriptional activator protein TraR | 3 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Transcriptional activator protein LasR | 2 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Unchecked | 2 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Pseudomonas aeruginosa | 1 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Escherichia coli | 1 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Aliivibrio fischeri | 1 |
| 21798746 | 10.1016/j.bmc.2011.06.071 | Agrobacterium tumefaciens | 1 |
Data from ChEMBL 36 via Core Engine