Compound Detail
CHEMBL481551
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Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL481551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUKYFNNLDRLESQ-KJDSRRNHSA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
4.54
ALogP
6
HBA
1
HBD
91.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 10.14 | 10.14 | 0.1 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.82 | 7.82 | 15.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 351000.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 123431.39 | nM | Rattus norvegicus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| Tmax | 1.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 0.072 | nM | 10.14 | Agonist activity at PPARalpha expressed in human HepG2 cells assessed as inducti... | 18625559 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 15.0 | nM | 7.82 | Agonist activity at human PPARgamma transactivation expressed in human HePG2 cel... | 18976908 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 15.0 | nM | 7.82 | 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 | Rattus norvegicus | 8 |
| 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 | Mus musculus | 2 |
| 18976908 | 10.1016/j.bmcl.2008.10.062 | Peroxisome proliferator-activated receptor delta | 1 |
| 18976908 | 10.1016/j.bmcl.2008.10.062 | Peroxisome proliferator-activated receptor alpha | 1 |
| 18976908 | 10.1016/j.bmcl.2008.10.062 | Peroxisome proliferator-activated receptor gamma | 1 |
| 18976908 | 10.1016/j.bmcl.2008.10.062 | Unchecked | 1 |
| 18625559 | 10.1016/j.bmc.2008.06.050 | Peroxisome proliferator-activated receptor delta | 1 |
| 21195611 | 10.1016/j.bmcl.2010.12.032 | Peroxisome proliferator-activated receptor alpha | 1 |
| 21195611 | 10.1016/j.bmcl.2010.12.032 | Peroxisome proliferator-activated receptor gamma | 1 |
| 21195611 | 10.1016/j.bmcl.2010.12.032 | Peroxisome proliferator-activated receptor delta | 1 |
Data from ChEMBL 36 via Core Engine