Compound Detail
CHEMBL468159
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Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)s1
Basic Information
| ChEMBL ID | CHEMBL468159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNXZEPGDSQRTSS-LBEPJEHYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
4.61
ALogP
7
HBA
1
HBD
91.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.7 | 7.7 | 19.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 0.6 | nM | 9.22 | Agonist activity at PPARalpha expressed in human HepG2 cells assessed as inducti... | 18625559 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 19.8 | nM | 7.7 | Agonist activity at PPARgamma expressed in human HepG2 cells assessed as inducti... | 18625559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18625559 | 10.1016/j.bmc.2008.06.050 | Peroxisome proliferator-activated receptor alpha | 2 |
| 18625559 | 10.1016/j.bmc.2008.06.050 | Peroxisome proliferator-activated receptor gamma | 2 |
| 18625559 | 10.1016/j.bmc.2008.06.050 | Peroxisome proliferator-activated receptor delta | 1 |
| 18625559 | 10.1016/j.bmc.2008.06.050 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine