Compound Detail
CHEMBL178657
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Basic Information
| ChEMBL ID | CHEMBL178657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNOMZKMKBNFCMC-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
455.3
MW (Da)
3.43
ALogP
4
HBA
2
HBD
103.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-ketoacyl-[acyl-carrier-protein] synthase III CHEMBL5070 | IC50 | 5.8 | 5.8 | 1599.6 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.16 | 4.675 | 6900.0 | 2 |
| 2-heptyl-4(1H)-quinolone synthase PqsD CHEMBL3559673 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-ketoacyl-[acyl-carrier-protein] synthase III | IC50 | = | 1600.0 | nM | 5.8 | Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrie... | 15743201 |
| Beta-ketoacyl-[acyl-carrier-protein] synthase III | IC50 | = | 1599.56 | nM | 5.8 | Inhibition of Enterococcus faecalis FabH by FabD/FabH coupled assay | 17707951 |
| Unchecked | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of Pseudomonas aeruginosa PqsD using ACoA/beta-ketodecanoic acid as s... | 23834469 |
| 2-heptyl-4(1H)-quinolone synthase PqsD | IC50 | = | 65000.0 | nM | 4.19 | Antagonist activity at Pseudomonas aeruginosa PqsD | 29999316 |
| Unchecked | IC50 | = | 65000.0 | nM | 4.19 | Inhibition of bacterial FabH | 26804741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23834469 | 10.1021/jm4006302 | 2-heptyl-4(1H)-quinolone synthase PqsD | 3 |
| 23834469 | 10.1021/jm4006302 | Unchecked | 2 |
| 15743201 | 10.1021/jm049141s | Beta-ketoacyl-[acyl-carrier-protein] synthase III | 1 |
| 17707951 | 10.1016/j.ejmech.2007.06.018 | Beta-ketoacyl-[acyl-carrier-protein] synthase III | 1 |
| 24589489 | 10.1016/j.ejmech.2014.02.014 | Unchecked | 1 |
| 29999316 | 10.1021/acs.jmedchem.8b00540 | 2-heptyl-4(1H)-quinolone synthase PqsD | 1 |
| 26804741 | 10.1021/acs.jmedchem.5b01698 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine