Compound Detail
CHEMBL452051
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
Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(O[C@@H](C)C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL452051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHUATBAZHILHIC-INIZCTEOSA-N |
3
Targets
6
Activities
2
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
531.9
MW (Da)
6.63
ALogP
5
HBA
1
HBD
77.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.0
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 9.0 | 9.0 | 1.0 | 2 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.31 | 5.31 | 4890.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 372.34 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 319.15 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 21.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 45.0 | % | Rattus norvegicus |
| T1/2 | 1.5 | 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 | = | 1.0 | nM | 9.0 | Agonist activity at human PPARgamma receptor expressed in african green monkey C... | 18701276 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at human PPARgamma receptor expressed in african green monkey C... | 19530681 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 1.0 | nM | 9.0 | Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed ... | 18701276 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human PPARgamma receptor by scintillation proximity assay | 19530681 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 4890.0 | nM | 5.31 | Agonist activity at human PPARalpha receptor expressed in african green monkey C... | 19530681 |
| Cytochrome P450 2C9 | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of CYP2C9 | 18701276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18701276 | 10.1016/j.bmcl.2008.07.103 | Rattus norvegicus | 4 |
| 18701276 | 10.1016/j.bmcl.2008.07.103 | Peroxisome proliferator-activated receptor gamma | 3 |
| 19530681 | 10.1021/jm900367w | Peroxisome proliferator-activated receptor gamma | 3 |
| 19530681 | 10.1021/jm900367w | Peroxisome proliferator-activated receptor alpha | 3 |
| 19530681 | 10.1021/jm900367w | Mus musculus | 2 |
| 18701276 | 10.1016/j.bmcl.2008.07.103 | Cytochrome P450 2C9 | 1 |
| 19530681 | 10.1021/jm900367w | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine