Compound Detail
CHEMBL463321
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Basic Information
| ChEMBL ID | CHEMBL463321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXCMGCFNLNFLSH-JTQLQIEISA-N |
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
241.3
MW (Da)
0.96
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.11
EC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PhzR CHEMBL1075213 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| Transcriptional activator protein LasR CHEMBL1075207 | IC50 | 6.96 | 6.11 | 110.0 | 2 |
| Transcriptional activator protein LasR CHEMBL1075207 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PhzR | EC50 | = | 11.0 | nM | 7.96 | Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli as... | 18083553 |
| Unchecked | IC50 | = | 78.0 | nM | 7.11 | Inhibition of LasR in Escherichia coli JLD271 harboring pSC11/pJN105L using CPRG... | 31918952 |
| Transcriptional activator protein LasR | IC50 | = | 110.0 | nM | 6.96 | Antagonist activity at Pseudomonas aeruginosa LasR receptor expressed in Escheri... | 20669927 |
| Transcriptional activator protein LasR | EC50 | = | 150.0 | nM | 6.82 | Agonist activity at Pseudomonas aeruginosa LasR cognate receptor expressed in Es... | 20669927 |
| Unchecked | EC50 | = | 4500.0 | nM | 5.35 | Activation of LasR in Escherichia coli JLD271 harboring pSC11/pJN105L using CPRG... | 31918952 |
| Transcriptional activator protein LasR | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incu... | 31918952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12502363 | 10.1021/jm020909n | Human immunodeficiency virus 1 | 4 |
| 18083553 | 10.1016/j.bmcl.2007.11.095 | PhzR | 2 |
| 20669927 | 10.1021/jm901742e | Transcriptional activator protein LasR | 2 |
| 31918952 | 10.1016/j.bmc.2019.115282 | Transcriptional activator protein LasR | 2 |
| 31918952 | 10.1016/j.bmc.2019.115282 | Unchecked | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 12502363 | 10.1021/jm020909n | Mus musculus | 1 |
| 18083553 | 10.1016/j.bmcl.2007.11.095 | Transcriptional activator protein LasR | 1 |
| 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 |
| 20669927 | 10.1021/jm901742e | Unchecked | 1 |
| 20669927 | 10.1021/jm901742e | Transcriptional activator protein TraR | 1 |
| 20669927 | 10.1021/jm901742e | Transcriptional activator protein LuxR | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine