Compound Detail
CHEMBL1651238
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CCCOc1ccc(C[C@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
Basic Information
| ChEMBL ID | CHEMBL1651238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYMQLACGAYNBRX-KHXABJNDSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
565.8
MW (Da)
7.36
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 8.44 | 7.92 | 3.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 3.6 | nM | 8.44 | Agonist activity at human PPAR-gamma1 LBD (176 to 477) transfected in african gr... | 23490155 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 22.0 | nM | 7.66 | Transactivation of Gal4-fused human PPARgamma expressed in HEK293 cells after 16... | 21128600 |
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 22.0 | nM | 7.66 | Transactivation of human PPARgamma expressed in human HEK293 cells after 16 to 2... | 23022278 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23490155 | 10.1016/j.bmc.2013.02.003 | Unchecked | 2 |
| 23490155 | 10.1016/j.bmc.2013.02.003 | Peroxisome proliferator-activated receptor gamma | 2 |
| 21128600 | 10.1021/jm101233f | Peroxisome proliferator-activated receptor alpha | 1 |
| 21128600 | 10.1021/jm101233f | Peroxisome proliferator-activated receptor delta | 1 |
| 21128600 | 10.1021/jm101233f | Peroxisome proliferator-activated receptor gamma | 1 |
| 21128600 | 10.1021/jm101233f | 3T3-L1 | 1 |
| 23022278 | 10.1016/j.bmc.2012.08.061 | Peroxisome proliferator-activated receptor gamma | 1 |
| 23490155 | 10.1016/j.bmc.2013.02.003 | ADMET | 1 |
| 23490155 | 10.1016/j.bmc.2013.02.003 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine