Compound Detail
CHEMBL2413670
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Basic Information
| ChEMBL ID | CHEMBL2413670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIHHQWUKHCUKLJ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
229.2
MW (Da)
2.68
ALogP
3
HBA
1
HBD
63.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Kd 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-heptyl-4(1H)-quinolone synthase PqsD CHEMBL3559673 | IC50 | 6.0 | 5.75 | 1000.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| 2-heptyl-4(1H)-quinolone synthase PqsD CHEMBL3559673 | Kd | 4.89 | 4.89 | 13000.0 | 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 | = | 1000.0 | nM | 6.0 | Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in E... | 25874327 |
| Unchecked | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of Pseudomonas aeruginosa PqsD using ACoA/beta-ketodecanoic acid as s... | 23834469 |
| 2-heptyl-4(1H)-quinolone synthase PqsD | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of recombinant Pseudomonas aeruginosa PqsD expressed in Escherichia c... | 29999316 |
| 2-heptyl-4(1H)-quinolone synthase PqsD | Kd | = | 13000.0 | nM | 4.89 | Binding affinity to recombinant Pseudomonas aeruginosa PqsD at 298 K by ITC assa... | 29999316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29999316 | 10.1021/acs.jmedchem.8b00540 | 2-heptyl-4(1H)-quinolone synthase PqsD | 2 |
| 23834469 | 10.1021/jm4006302 | Unchecked | 1 |
| 25874327 | 10.1016/j.ejmech.2015.04.007 | 2-heptyl-4(1H)-quinolone synthase PqsD | 1 |
Data from ChEMBL 36 via Core Engine