Compound Detail
CHEMBL518348
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Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL518348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMCXRYMMKLEOTJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
4.87
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL2459 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL2128 | EC50 | 6.19 | 6.19 | 640.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1130.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3863.41 | nM | Rattus norvegicus |
| F | 22.0 | % | Rattus norvegicus |
| T1/2 | 0.83 | 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 | = | 6.0 | nM | 8.22 | Agonist activity at human PPARgamma receptor by cell based transient transfectio... | 18947994 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at human PPARalpha receptor by cell based transient transfectio... | 18947994 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 11.0 | nM | 7.96 | Agonist activity at mouse PPARgamma receptor by cell based transient transfectio... | 18947994 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 640.0 | nM | 6.19 | 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 | Rattus norvegicus | 12 |
| 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