Compound Detail
CHEMBL272774
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COc1ccc(N2C(=O)[C@H](Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)[C@@H]2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL272774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTRWFOXPPRLKFP-XNMGPUDCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
4.94
ALogP
6
HBA
1
HBD
102.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of PPARgamma | 18291645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Peroxisome proliferator-activated receptor alpha | 2 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Peroxisome proliferator-activated receptor gamma | 2 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Cytochrome P450 3A4 | 2 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Cytochrome P450 2C19 | 1 |
| 18291645 | 10.1016/j.bmcl.2008.01.126 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine