Compound Detail
CHEMBL460073
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COc1ccc(C(=O)c2c(C)n(Cc3cc(O[C@@H](C)C(=O)O)ccc3Cl)c3nc(OC)ccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL460073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUJTUIGACNSSPN-INIZCTEOSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
509.0
MW (Da)
5.15
ALogP
7
HBA
1
HBD
99.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.7
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 2.0 | nM | 8.7 | Agonist activity at human PPARgamma receptor expressed in african green monkey C... | 18701276 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 2.0 | nM | 8.7 | 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 | Peroxisome proliferator-activated receptor gamma | 3 |
| 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