Compound Detail
CHEMBL457404
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Basic Information
| ChEMBL ID | CHEMBL457404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJDZAFANKNWYHT-XDHOZWIPSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
5.91
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.63
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.0
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at PPARgamma expressed in human HCA7 cells assessed as inductio... | 18665581 |
| Prostaglandin G/H synthase 1 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of COX-1 in human OVCAR3 cells using [14C] arachidonic acid as substr... | 22263894 |
| Prostaglandin G/H synthase 1 | IC50 | = | 570.0 | nM | 6.24 | Inhibition of ovine COX-1 using [14C] arachidonic acid as substrate preincubated... | 22263894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22263894 | 10.1021/jm201528b | Prostaglandin G/H synthase 1 | 3 |
| 22263894 | 10.1021/jm201528b | Prostaglandin G/H synthase 2 | 3 |
| 18665581 | 10.1021/jm700969c | Peroxisome proliferator-activated receptor gamma | 2 |
| 18665581 | 10.1021/jm700969c | Prostaglandin G/H synthase 1 | 1 |
| 18665581 | 10.1021/jm700969c | Prostaglandin G/H synthase 2 | 1 |
| 22263894 | 10.1021/jm201528b | OVCAR-3 | 1 |
| 22263894 | 10.1021/jm201528b | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine