Compound Detail
CHEMBL405298
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Basic Information
| ChEMBL ID | CHEMBL405298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUPQZKFASASZOC-JTQLQIEISA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
264.2
MW (Da)
0.57
ALogP
5
HBA
1
HBD
98.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.7
IC50 3 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcriptional activator protein TraR CHEMBL5865 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| Transcriptional activator protein LuxR CHEMBL5867 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| Transcriptional activator protein LuxR CHEMBL5351 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
| Transcriptional activator protein LasR CHEMBL1075207 | IC50 | 6.21 | 6.21 | 610.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcriptional activator protein TraR | EC50 | = | 200.0 | nM | 6.7 | Agonist activity at Agrobacterium tumefaciens WCF47 TraR receptor by beta-galcto... | 18760602 |
| Transcriptional activator protein LuxR | EC50 | = | 300.0 | nM | 6.52 | Agonist activity against LuxR mediated quorum sensing system in Vibrio fischeri ... | 34626877 |
| Transcriptional activator protein LuxR | EC50 | = | 350.0 | nM | 6.46 | Agonist activity at Vibrio fischeri luxR receptor in absence of natural autoindu... | 20669927 |
| Unchecked | IC50 | = | 610.0 | nM | 6.21 | Antagonist activity at Escherichia coli DH5alpha LasR receptor assessed as inhib... | 18760602 |
| Transcriptional activator protein LasR | IC50 | = | 610.0 | nM | 6.21 | Inhibition of Pseudomonas aeruginosa LasR | 21855349 |
| Transcriptional activator protein LasR | IC50 | = | 610.0 | nM | 6.21 | Antagonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli... | 29999316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18083553 | 10.1016/j.bmcl.2007.11.095 | PhzR | 2 |
| 18760602 | 10.1016/j.bmcl.2008.07.089 | Transcriptional activator protein TraR | 2 |
| 18760602 | 10.1016/j.bmcl.2008.07.089 | Unchecked | 2 |
| 18760602 | 10.1016/j.bmcl.2008.07.089 | Transcriptional activator protein LuxR | 2 |
| 18083553 | 10.1016/j.bmcl.2007.11.095 | Transcriptional activator protein LasR | 1 |
| 21855349 | 10.1016/j.bmc.2011.07.044 | Transcriptional activator protein LasR | 1 |
| 20669927 | 10.1021/jm901742e | Transcriptional activator protein LuxR | 1 |
| 20669927 | 10.1021/jm901742e | Transcriptional activator protein LasR | 1 |
| 20669927 | 10.1021/jm901742e | Transcriptional activator protein TraR | 1 |
| 29999316 | 10.1021/acs.jmedchem.8b00540 | Transcriptional activator protein LasR | 1 |
| 34626877 | 10.1016/j.ejmech.2021.113864 | Transcriptional activator protein LuxR | 1 |
Data from ChEMBL 36 via Core Engine