Compound Detail
CHEMBL299958
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL299958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQTFXOHYNAIVNX-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
6
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
EC50 2 meas. best 6.52
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.52 | 6.52 | 300.0 | 2 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3682.09 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 63.0 | % | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 300.0 | nM | 6.52 | In vitro agonist activity tested for transactivation in human PPAR gamma-Gal4 ch... | 12729668 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 300.0 | nM | 6.52 | Transactivation activity at Homo sapiens (human) PPARgamma | - |
| Peroxisome proliferator-activated receptor delta | IC50 | = | 2000.0 | nM | 5.7 | In vitro binding affinity against human PPAR delta (peroxisome proliferator-acti... | 12729668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12729668 | 10.1016/s0960-894x(03)00257-9 | Rattus norvegicus | 4 |
| 12729668 | 10.1016/s0960-894x(03)00257-9 | Peroxisome proliferator-activated receptor delta | 2 |
| 12729668 | 10.1016/s0960-894x(03)00257-9 | Unchecked | 2 |
| 12729668 | 10.1016/s0960-894x(03)00257-9 | Peroxisome proliferator-activated receptor alpha | 1 |
| 12729668 | 10.1016/s0960-894x(03)00257-9 | Peroxisome proliferator-activated receptor gamma | 1 |
| - | 10.1007/s00044-010-9428-9 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine