Compound Detail
CHEMBL4587386
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Basic Information
| ChEMBL ID | CHEMBL4587386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWOJIRCYAGVSBO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
226.2
MW (Da)
-1.14
ALogP
8
HBA
0
HBD
103.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcriptional regulator MvfR CHEMBL2424500 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| 2-heptyl-4(1H)-quinolone synthase PqsD CHEMBL3559673 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcriptional regulator MvfR | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of Pseudomonas aeruginosa PqsR | 30939351 |
| 2-heptyl-4(1H)-quinolone synthase PqsD | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of Pseudomonas aeruginosa PqsD | 30939351 |
| Unchecked | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of PqsR/PqsD in Pseudomonas aeruginosa PA14 assessed as reduction in ... | 33479641 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30939351 | 10.1016/j.ejmech.2019.03.049 | Transcriptional regulator MvfR | 1 |
| 30939351 | 10.1016/j.ejmech.2019.03.049 | 2-heptyl-4(1H)-quinolone synthase PqsD | 1 |
| 33479641 | 10.1039/c9md00566h | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine