Compound Detail
CHEMBL230731
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Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)C2CC2)Nc2ccccc2C(=O)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL230731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDULZXLSGWGOOL-HKBQPEDESA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
599.7
MW (Da)
7.05
ALogP
6
HBA
2
HBD
93.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.2
IC50 1 meas. best 5.6
Ki 1 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 6.2 | 6.2 | 631.0 | 1 |
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | Ki | = | 54.95 | nM | 7.26 | Displacement of [3H]BRL49653 from PPARgamma by scintillation proximity assay | 17533125 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 630.96 | nM | 6.2 | Transactivation of human PPARgamma in CV-1 cells by GAL4 reporter assay | 17533125 |
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 2511.89 | nM | 5.6 | Inhibition of BRL-49653 stimulated human PPARgamma transactivation in CV-1 cells... | 17533125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17533125 | 10.1016/j.bmcl.2007.04.111 | Peroxisome proliferator-activated receptor gamma | 5 |
| 17533125 | 10.1016/j.bmcl.2007.04.111 | Unchecked | 1 |
| 17533125 | 10.1016/j.bmcl.2007.04.111 | PPAR delta/gamma | 1 |
Data from ChEMBL 36 via Core Engine