Compound Detail
CHEMBL271240
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COc1ccc(N2C(=O)[C@@H](Cc3cccc(OCCc4nc(-c5ccccc5)oc4C)c3)[C@H]2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL271240 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKIUFVFEAUCDLY-BDYUSTAISA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
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
IC50 5 meas. best 7.0
EC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.05 | 7.05 | 90.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.08 | 5.19 | 830.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 70.0 | nM | 7.16 | Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay | 18291645 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 90.0 | nM | 7.05 | Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay | 18291645 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 100.0 | nM | 7.0 | Inhibition of PPARgamma | 18291645 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 360.0 | nM | 6.44 | Inhibition of PPARalpha | 18291645 |
| Cytochrome P450 3A4 | IC50 | = | 830.0 | nM | 6.08 | Inhibition of CYP3A4 in presence of 7-benzyloxyresorufin substrate | 18291645 |
| Cytochrome P450 2C9 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of CYP2C9 | 18291645 |
| Cytochrome P450 3A4 | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of CYP3A4 in presence of 7-benzyloxy-4-trifluoromethyl coumarin subst... | 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 | Mus musculus | 2 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Cytochrome P450 2C9 | 1 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Cytochrome P450 2C19 | 1 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Plasma | 1 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Liver | 1 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Adipose | 1 |
Data from ChEMBL 36 via Core Engine