Compound Detail
CHEMBL8799
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Basic Information
| ChEMBL ID | CHEMBL8799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZWZKDULKILUPV-LBPRGKRZSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
255.4
MW (Da)
2.56
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.41
EC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PhzR CHEMBL1075213 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.41 | 7.15 | 39.2 | 2 |
| Transcriptional activator protein LasR CHEMBL1075207 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Transcriptional activator protein LuxR CHEMBL5351 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Transcriptional activator protein TraR CHEMBL5865 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PhzR | EC50 | = | 6.0 | nM | 8.22 | Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli as... | 18083553 |
| Unchecked | IC50 | = | 39.2 | nM | 7.41 | Inhibition of autoinducer-stimulated quorum sensing regulated bioluminescence in... | 20669927 |
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Inhibition of quorum sensing in Chromobacterium violaceum CV026 mini-Tn5 mutant ... | 32244097 |
| Transcriptional activator protein LasR | IC50 | = | 250.0 | nM | 6.6 | Antagonist activity at Pseudomonas aeruginosa LasR receptor expressed in Escheri... | 20669927 |
| Transcriptional activator protein LuxR | IC50 | = | 400.0 | nM | 6.4 | Antagonist activity at Vibrio fischeri luxR receptor in presence of 5 uM 3-oxo-C... | 20669927 |
| Transcriptional activator protein TraR | IC50 | = | 1050.0 | nM | 5.98 | Antagonist activity at Agrobacterium tumefaciens TraR receptor in presence of 10... | 20669927 |
| Mus musculus | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of murine splenocyte proliferation | 12502363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18083553 | 10.1016/j.bmcl.2007.11.095 | PhzR | 2 |
| 12502363 | 10.1021/jm020909n | Mus musculus | 1 |
| 20669927 | 10.1021/jm901742e | Unchecked | 1 |
| 20669927 | 10.1021/jm901742e | Transcriptional activator protein LuxR | 1 |
| 20669927 | 10.1021/jm901742e | Transcriptional activator protein TraR | 1 |
| 20669927 | 10.1021/jm901742e | Transcriptional activator protein LasR | 1 |
| 32244097 | 10.1016/j.ejmech.2020.112252 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine