Compound Detail
CHEMBL3414800
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COc1ccc2c(c1)CCC1C(NC(=O)N[C@@H](Cc3ccccc3)C(=O)O)=C(C(=O)O)SC21
Basic Information
| ChEMBL ID | CHEMBL3414800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQBBINCLLKVUPP-FDYSRKEFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
3.34
ALogP
5
HBA
4
HBD
125.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-heptyl-4(1H)-quinolone synthase PqsD CHEMBL3559673 | IC50 | 4.62 | 4.62 | 23700.0 | 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 | = | 23700.0 | nM | 4.62 | Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in E... | 25874327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25874327 | 10.1016/j.ejmech.2015.04.007 | 2-heptyl-4(1H)-quinolone synthase PqsD | 1 |
Data from ChEMBL 36 via Core Engine