Compound Detail
CHEMBL1778836
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CCCCc1ccc(-c2nc(CCc3noc4cc(OC(C)(C)C(=O)O)ccc34)c(C(C)C)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL1778836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYNRGESLBOBNOI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
6.98
ALogP
6
HBA
1
HBD
98.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | EC50 | 6.16 | 6.16 | 700.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor delta | EC50 | = | 700.0 | nM | 6.16 | Agonist activity at human PPARdelta-LBD expressed in CV1 cells co-transfected wi... | 21515063 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 2600.0 | nM | 5.58 | Agonist activity at human PPARgamma-LBD expressed in CV1 cells co-transfected wi... | 21515063 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 3300.0 | nM | 5.48 | Agonist activity at human PPARalpha-LBD expressed in CV1 cells co-transfected wi... | 21515063 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21515063 | 10.1016/j.bmc.2011.03.053 | Peroxisome proliferator-activated receptor alpha | 1 |
| 21515063 | 10.1016/j.bmc.2011.03.053 | Peroxisome proliferator-activated receptor gamma | 1 |
| 21515063 | 10.1016/j.bmc.2011.03.053 | Peroxisome proliferator-activated receptor delta | 1 |
Data from ChEMBL 36 via Core Engine