Compound Detail
CHEMBL458201
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Basic Information
| ChEMBL ID | CHEMBL458201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRYOXRMDHALAFL-QMMMGPOBSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
213.2
MW (Da)
0.18
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.98
EC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcriptional activator protein LuxR CHEMBL5867 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| Transcriptional activator protein LasR CHEMBL1075207 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcriptional activator protein LuxR | EC50 | = | 3000.0 | nM | 5.52 | Agonist activity against LuxR mediated quorum sensing system in Vibrio fischeri ... | 34626877 |
| Unchecked | IC50 | = | 10400.0 | nM | 4.98 | Inhibition of LasR in Escherichia coli JLD271 harboring pSC11/pJN105L using CPRG... | 31918952 |
| Transcriptional activator protein LasR | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incu... | 31918952 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31918952 | 10.1016/j.bmc.2019.115282 | Unchecked | 2 |
| 11325243 | 10.1021/np000512r | Agrobacterium tumefaciens | 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 |
| 31918952 | 10.1016/j.bmc.2019.115282 | Transcriptional activator protein LasR | 1 |
| 34626877 | 10.1016/j.ejmech.2021.113864 | Transcriptional activator protein LuxR | 1 |
Data from ChEMBL 36 via Core Engine