Compound Detail
CHEMBL122417
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Basic Information
| ChEMBL ID | CHEMBL122417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSRCPDFTPXSARE-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
3.79
ALogP
5
HBA
1
HBD
73.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.28
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 7.28 | 7.28 | 53.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.09 | 7.09 | 81.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.1 | uM | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| T1/2 | 3.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 53.0 | nM | 7.28 | In vitro activity in human Peroxisome proliferator activated receptor alpha-tran... | 14505666 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 80.0 | nM | 7.1 | In vitro binding affinity was tested towards human Peroxisome proliferator activ... | 14505666 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 81.0 | nM | 7.09 | In vitro activity in human peroxisome proliferator activated receptor gamma-tran... | 14505666 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 340.0 | nM | 6.47 | In vitro binding affinity against human peroxisome proliferator activated recept... | 14505666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14505666 | 10.1016/s0960-894x(03)00785-6 | Rattus norvegicus | 3 |
| 14505666 | 10.1016/s0960-894x(03)00785-6 | Peroxisome proliferator-activated receptor alpha | 2 |
| 14505666 | 10.1016/s0960-894x(03)00785-6 | Peroxisome proliferator-activated receptor delta | 2 |
| 14505666 | 10.1016/s0960-894x(03)00785-6 | Peroxisome proliferator-activated receptor gamma | 2 |
| 14505666 | 10.1016/s0960-894x(03)00785-6 | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine