Compound Detail
CHEMBL179678
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O=C(Nc1ccccc1C(=O)O)c1ccc(-c2cccc(OC(F)(F)F)c2)c(Oc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL179678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGRSYXKXDQDTLY-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
493.4
MW (Da)
7.00
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-ketoacyl-[acyl-carrier-protein] synthase III CHEMBL5070 | IC50 | 6.33 | 6.33 | 469.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-ketoacyl-[acyl-carrier-protein] synthase III | IC50 | = | 470.0 | nM | 6.33 | Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrie... | 15743201 |
| Beta-ketoacyl-[acyl-carrier-protein] synthase III | IC50 | = | 469.89 | nM | 6.33 | Inhibition of Enterococcus faecalis FabH by FabD/FabH coupled assay | 17707951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine