Compound Detail
CHEMBL445942
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Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2CN(C(=O)Oc3ccccc3)CCC2CC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL445942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIGKUFIQZADLCW-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
6.35
ALogP
6
HBA
1
HBD
102.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.77
IC50 2 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.89 | 5.89 | 1290.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 5.11 | 5.11 | 7692.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 5.09 | 5.09 | 8120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 170.0 | nM | 6.77 | Agonist activity at human PPARalpha expressed in HEK293 cells assessed as lucife... | 18511276 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 1290.0 | nM | 5.89 | Agonist activity at human PPARgamma expressed in HEK293 cells assessed as lucife... | 18511276 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 7692.0 | nM | 5.11 | Binding affinity at human PPARalpha by fluorescence polarization | 18511276 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 8120.0 | nM | 5.09 | Binding affinity at human PPARalpha by fluorescence polarization | 18511276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18511276 | 10.1016/j.bmcl.2008.05.014 | Peroxisome proliferator-activated receptor alpha | 3 |
| 18511276 | 10.1016/j.bmcl.2008.05.014 | Peroxisome proliferator-activated receptor gamma | 3 |
Data from ChEMBL 36 via Core Engine