Compound Detail
CHEMBL370443
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CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Oc4cc(C(F)(F)F)c[nH]4)ccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL370443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXCAPWDBSDFCJW-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
602.5
MW (Da)
9.58
ALogP
4
HBA
2
HBD
76.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
EC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 4.94 | 4.94 | 11475.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | ng.hr.mL-1 | - |
| F | 2.4 | % | Eutheria |
| T1/2 | 0.8 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 5.0 | nM | 8.3 | Inhibitory concentration against human peroxisome proliferator activated recepto... | 16153845 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 6.0 | nM | 8.22 | Effective agonist concentration for human PPAR gamma Gal4 construct in transacti... | 16153845 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 11475.0 | nM | 4.94 | Inhibitory concentration against human peroxisome proliferator activated recepto... | 16153845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16153845 | 10.1016/j.bmcl.2005.08.002 | Peroxisome proliferator-activated receptor gamma | 3 |
| 16153845 | 10.1016/j.bmcl.2005.08.002 | ADMET | 3 |
| 16153845 | 10.1016/j.bmcl.2005.08.002 | Peroxisome proliferator-activated receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine