Compound Detail
CHEMBL476896
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Cc1oc(-c2ccccc2)nc1CC#Cc1ccc(CC(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL476896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKWSTDFHAXMAIN-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
7.32
ALogP
3
HBA
1
HBD
63.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.6
IC50 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 2200.0 | nM | 5.66 | Displacement of [3H]darglitazone from human PPARgamma by scintillation proximity... | 18394907 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 2500.0 | nM | 5.6 | Agonist activity at human PPARgamma expressed in HepG2 cells by GAL4 transactiva... | 18394907 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 4000.0 | nM | 5.4 | Agonist activity at human PPARalpha expressed in HepG2 cells by GAL4 transactiva... | 18394907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18394907 | 10.1016/j.bmc.2008.03.043 | Peroxisome proliferator-activated receptor gamma | 3 |
| 18394907 | 10.1016/j.bmc.2008.03.043 | Peroxisome proliferator-activated receptor alpha | 3 |
| 18394907 | 10.1016/j.bmc.2008.03.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine