Compound Detail
CHEMBL403847
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
COc1ccc(N2C(=O)C(Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)C2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL403847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKIUFVFEAUCDLY-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
4.94
ALogP
6
HBA
1
HBD
102.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.85
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 140.0 | nM | 6.85 | Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay | 18291645 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 160.0 | nM | 6.8 | Inhibition of PPARgamma | 18291645 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 180.0 | nM | 6.75 | Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay | 18291645 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 690.0 | nM | 6.16 | Inhibition of PPARalpha | 18291645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Peroxisome proliferator-activated receptor alpha | 3 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Peroxisome proliferator-activated receptor gamma | 3 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Cytochrome P450 3A4 | 2 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Cytochrome P450 2C19 | 1 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine