Compound Detail
CHEMBL455126
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COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL455126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMBSMQLLFJMMRZ-KRWDZBQOSA-N |
1
Targets
2
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
4.48
ALogP
6
HBA
1
HBD
90.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.57
IC50 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 44.45 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 115.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 27.0 | nM | 7.57 | Agonist activity at human PPARgamma receptor expressed in african green monkey C... | 18701276 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 66.0 | nM | 7.18 | Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed ... | 18701276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18701276 | 10.1016/j.bmcl.2008.07.103 | Rattus norvegicus | 4 |
| 18701276 | 10.1016/j.bmcl.2008.07.103 | Peroxisome proliferator-activated receptor gamma | 3 |
| 18701276 | 10.1016/j.bmcl.2008.07.103 | Cytochrome P450 3A4 | 1 |
| 18701276 | 10.1016/j.bmcl.2008.07.103 | Mus musculus | 1 |
| 18701276 | 10.1016/j.bmcl.2008.07.103 | Peroxisome proliferator-activated receptor alpha | 1 |
| 18701276 | 10.1016/j.bmcl.2008.07.103 | Peroxisome proliferator-activated receptor delta | 1 |
Data from ChEMBL 36 via Core Engine