Compound Detail
CHEMBL516964
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C=CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL516964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXMPFVUTKBRPST-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
5.51
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 7.5 | 7.5 | 32.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.16 | 7.16 | 69.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL2459 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL2128 | EC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 32.0 | nM | 7.5 | Agonist activity at human PPARalpha receptor by cell based transient transfectio... | 18947994 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 69.0 | nM | 7.16 | Agonist activity at human PPARgamma receptor by cell based transient transfectio... | 18947994 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 150.0 | nM | 6.82 | Agonist activity at mouse PPARgamma receptor by cell based transient transfectio... | 18947994 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 6000.0 | nM | 5.22 | Agonist activity at mouse PPARalpha receptor by cell based transient transfectio... | 18947994 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18947994 | 10.1016/j.bmcl.2008.09.094 | Peroxisome proliferator-activated receptor alpha | 2 |
| 18947994 | 10.1016/j.bmcl.2008.09.094 | Peroxisome proliferator-activated receptor delta | 2 |
| 18947994 | 10.1016/j.bmcl.2008.09.094 | Peroxisome proliferator-activated receptor gamma | 2 |
Data from ChEMBL 36 via Core Engine