Compound Detail
CHEMBL3601087
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CC(C)(C)c1ccc(CNC(=O)c2ccc(NC(=O)c3cccc(CN4C(=O)OC[C@H]4Cc4ccccc4)c3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3601087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVJCPFOBKZATEY-JGCGQSQUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
6.73
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.17 | 6.17 | 670.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.89 | 5.89 | 1298.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 670.0 | nM | 6.17 | Agonist activity at human PPARalpha transfected in human MCF7 cells after 16 hrs... | 26226490 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1298.0 | nM | 5.89 | Agonist activity at human PPARgamma transfected in human MCF7 cells after 16 hrs... | 26226490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26226490 | 10.1021/acs.jmedchem.5b00849 | Rattus norvegicus | 3 |
| 26226490 | 10.1021/acs.jmedchem.5b00849 | Peroxisome proliferator-activated receptor gamma | 1 |
| 26226490 | 10.1021/acs.jmedchem.5b00849 | Peroxisome proliferator-activated receptor alpha | 1 |
Data from ChEMBL 36 via Core Engine