Compound Detail
CHEMBL119496
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Basic Information
| ChEMBL ID | CHEMBL119496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSILKMLNLQMKEG-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
6.27
ALogP
6
HBA
1
HBD
81.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.19
EC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.19 | 7.055 | 64.0 | 2 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.07 | uM | Rattus norvegicus |
| CL | 29.47 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 7.8 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 64.0 | nM | 7.19 | In vitro binding affinity against human peroxisome proliferator activated recept... | 14505666 |
| NON-PROTEIN TARGET | IC50 | = | 64.0 | nM | 7.19 | Inhibition of Peroxisome proliferator activated receptor gamma binding | 15828840 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 110.0 | nM | 6.96 | In vitro activity in human peroxisome proliferator activated receptor gamma-tran... | 14505666 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 120.0 | nM | 6.92 | In vitro binding affinity was tested towards human Peroxisome proliferator activ... | 14505666 |
| NON-PROTEIN TARGET | IC50 | = | 120.0 | nM | 6.92 | Inhibition of Peroxisome proliferator activated receptor alpha binding | 15828840 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 130.0 | nM | 6.89 | In vitro activity in human Peroxisome proliferator activated receptor alpha-tran... | 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 |
| 15828840 | 10.1021/jm049383s | NON-PROTEIN TARGET | 2 |
| 15828840 | 10.1021/jm049383s | PPAR alpha/gamma | 1 |
Data from ChEMBL 36 via Core Engine