Compound Detail
CHEMBL404646
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COc1cccc(-c2nc(CCOc3cccc(C[C@@H]4C(=O)N(c5ccc(C(C)(C)C)cc5)[C@@H]4C(=O)O)c3)c(C)o2)c1
Basic Information
| ChEMBL ID | CHEMBL404646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPCDOMMRICKOBC-JDXGNMNLSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
568.7
MW (Da)
6.24
ALogP
6
HBA
1
HBD
102.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.96
EC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 40.0 | nM | 7.4 | Agonist activity at PPARalpha in HEK293 cells by GAL4 transactivation assay | 18291645 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 40.0 | nM | 7.4 | Agonist activity at PPARgamma in HEK293 cells by GAL4 transactivation assay | 18291645 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 110.0 | nM | 6.96 | Inhibition of PPARgamma | 18291645 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 520.0 | nM | 6.28 | Inhibition of PPARalpha | 18291645 |
| Cytochrome P450 2C9 | IC50 | = | 650.0 | nM | 6.19 | Inhibition of CYP2C9 | 18291645 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human ERG by FLIPR assay | 18291645 |
| Cytochrome P450 2C19 | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of CYP2C19 | 18291645 |
| Cytochrome P450 3A4 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of CYP3A4 in presence of 7-benzyloxyresorufin substrate | 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