Compound Detail
CHEMBL23874
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Basic Information
| ChEMBL ID | CHEMBL23874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLVVAYSKHQLKES-NCELDCMTSA-N |
3
Targets
6
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
466.0
MW (Da)
5.77
ALogP
6
HBA
3
HBD
99.3
PSA (Ų)
0.12
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.05
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.82 | 7.82 | 15.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 7.13 | 7.13 | 74.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 730.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 33.0 | % | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 9.0 | nM | 8.05 | Transcriptional activation by human PPAR delta | 12657263 |
| Peroxisome proliferator-activated receptor delta | IC50 | = | 10.0 | nM | 8.0 | In vitro binding affinity for human PPAR delta in SPA | 12657263 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 15.0 | nM | 7.82 | Transcriptional activation by human PPAR gamma | 12657263 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 48.0 | nM | 7.32 | In vitro binding affinity for human PPAR gamma in SPA | 12657263 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 74.0 | nM | 7.13 | Transcriptional activation by human PPAR alpha | 12657263 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 100.0 | nM | 7.0 | In vitro binding affinity for human PPAR alpha in SPA | 12657263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657263 | 10.1016/s0960-894x(03)00115-x | Rattus norvegicus | 10 |
| 12657263 | 10.1016/s0960-894x(03)00115-x | Peroxisome proliferator-activated receptor alpha | 2 |
| 12657263 | 10.1016/s0960-894x(03)00115-x | Peroxisome proliferator-activated receptor delta | 2 |
| 12657263 | 10.1016/s0960-894x(03)00115-x | Peroxisome proliferator-activated receptor gamma | 2 |
Data from ChEMBL 36 via Core Engine