Compound Detail
CHEMBL87928
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CCO[C@@H](Cc1ccc(OC/C=C(\c2ccccc2)c2ccc(-c3ccco3)cc2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL87928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHKNGLNAUZPBHP-NNAGEYCMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
6.49
ALogP
4
HBA
1
HBD
68.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 300.0 | nM | 6.52 | In vitro activation of human peroxisome proliferator activated receptor alpha | 12482434 |
| Peroxisome proliferator-activated receptor delta | EC50 | = | 600.0 | nM | 6.22 | In vitro activation of human peroxisome proliferator activated receptor delta (P... | 12482434 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 800.0 | nM | 6.1 | In vitro activation of human peroxisome proliferator activated receptor gamma (P... | 12482434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12482434 | 10.1016/s0960-894x(02)00881-8 | Peroxisome proliferator-activated receptor alpha | 2 |
| 12482434 | 10.1016/s0960-894x(02)00881-8 | Peroxisome proliferator-activated receptor gamma | 2 |
| 12482434 | 10.1016/s0960-894x(02)00881-8 | Peroxisome proliferator-activated receptor delta | 2 |
Data from ChEMBL 36 via Core Engine