Compound Detail
CHEMBL363018
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Cc1ccc(OC(C)(Cc2ccc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)cc2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL363018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMQHLQSJYWHFHJ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
7.71
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.41
IC50 2 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 6.43 | 6.43 | 375.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL2128 | EC50 | 5.98 | 5.98 | 1041.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL2128 | IC50 | 5.83 | 5.83 | 1461.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 39.0 | nM | 7.41 | Transactivation activity for human Peroxisome proliferator activated receptor al... | 15546740 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 375.0 | nM | 6.43 | In vitro inhibition of human Peroxisome proliferator activated receptor alpha | 15546740 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 1041.0 | nM | 5.98 | Transactivation activity for mouse Peroxisome proliferator activated receptor al... | 15546740 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 1461.0 | nM | 5.83 | In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha | 15546740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546740 | 10.1016/j.bmcl.2004.09.031 | Peroxisome proliferator-activated receptor alpha | 4 |
Data from ChEMBL 36 via Core Engine