Compound Detail
CHEMBL3414805
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O=C(Nc1cc(-c2ccc(-c3ccc(CO)cc3)cc2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3414805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMGQGBRBUVQOFT-QHCPKHFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
5.09
ALogP
5
HBA
5
HBD
136.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 2-heptyl-4(1H)-quinolone synthase PqsD CHEMBL3559673 | IC50 | 6.85 | 6.85 | 140.0 | 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 | = | 140.0 | nM | 6.85 | 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 |
| 25874327 | 10.1016/j.ejmech.2015.04.007 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine