Compound Detail
CHEMBL4453677
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Basic Information
| ChEMBL ID | CHEMBL4453677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHWGGCNWMMXSFK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
1.41
ALogP
7
HBA
0
HBD
90.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-heptyl-4(1H)-quinolone synthase PqsD CHEMBL3559673 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Transcriptional regulator MvfR CHEMBL2424500 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 2-heptyl-4(1H)-quinolone synthase PqsD | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Pseudomonas aeruginosa PqsD | 30939351 |
| Transcriptional regulator MvfR | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of Pseudomonas aeruginosa PqsR | 30939351 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30939351 | 10.1016/j.ejmech.2019.03.049 | Transcriptional regulator MvfR | 2 |
| 30939351 | 10.1016/j.ejmech.2019.03.049 | 2-heptyl-4(1H)-quinolone synthase PqsD | 1 |
Data from ChEMBL 36 via Core Engine