Compound Detail
CHEMBL96451
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Basic Information
| ChEMBL ID | CHEMBL96451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEESZPXMMFEPAP-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
6.44
ALogP
6
HBA
1
HBD
73.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.55
EC50 2 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.55 | 7.33 | 28.0 | 2 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 7.18 | 7.18 | 66.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.07 | 7.07 | 85.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1635.38 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.2 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 66.0 | % | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 28.0 | nM | 7.55 | In vitro binding affinity for human PPAR alpha receptor | 12873517 |
| NON-PROTEIN TARGET | IC50 | = | 28.0 | nM | 7.55 | Inhibition of Peroxisome proliferator activated receptor alpha binding | 15828840 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 66.0 | nM | 7.18 | In vitro transactivation of human Peroxisome proliferator activated receptor alp... | 12873517 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 77.0 | nM | 7.11 | In vitro binding affinity against human peroxisome proliferator activated recept... | 12873517 |
| NON-PROTEIN TARGET | IC50 | = | 77.0 | nM | 7.11 | Inhibition of Peroxisome proliferator activated receptor gamma binding | 15828840 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 85.0 | nM | 7.07 | In vitro transactivation of human peroxisome proliferator activated receptor gam... | 12873517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12873517 | 10.1016/s0960-894x(03)00505-5 | Rattus norvegicus | 4 |
| 12873517 | 10.1016/s0960-894x(03)00505-5 | Peroxisome proliferator-activated receptor alpha | 2 |
| 12873517 | 10.1016/s0960-894x(03)00505-5 | Peroxisome proliferator-activated receptor delta | 2 |
| 12873517 | 10.1016/s0960-894x(03)00505-5 | Peroxisome proliferator-activated receptor gamma | 2 |
| 12873517 | 10.1016/s0960-894x(03)00505-5 | Mus musculus | 2 |
| 15828840 | 10.1021/jm049383s | NON-PROTEIN TARGET | 2 |
| 15828840 | 10.1021/jm049383s | PPAR alpha/gamma | 1 |
Data from ChEMBL 36 via Core Engine