Compound Detail
CHEMBL248415
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CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C4\SC(=O)NC4=O)ccc3OC(F)(F)F)cc21
Basic Information
| ChEMBL ID | CHEMBL248415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWJYWTWTNWGEPW-JMIUGGIZSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
5.92
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.52
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 9.05 | 9.05 | 0.9 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.86 | 6.805 | 139.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | EC50 | = | 0.9 | nM | 9.05 | Activity at RXRalpha by GAL4DNA cotransfection assay | 17485209 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 0.9 | nM | 9.05 | Activity at RXRalpha by GAL4DNA cotransfection assay | 17490875 |
| Unchecked | EC50 | = | 139.0 | nM | 6.86 | Activity at RXR-PPARgamma heterodimer in primary human preadipocytes assessed as... | 17485209 |
| Unchecked | EC50 | = | 139.0 | nM | 6.86 | Activity at RXR-PPARgamma in human preadipocytes assessed as induction of adipoc... | 17490875 |
| Unchecked | EC50 | = | 180.0 | nM | 6.75 | Activity at RXR-LXR heterodimer in human THP1 cells assessed as induction of ABC... | 17485209 |
| Unchecked | EC50 | = | 180.0 | nM | 6.75 | Activity at RXR-LXR heterodimer assessed as induction of ABCA1 mRNA | 17490875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17485209 | 10.1016/j.bmcl.2007.01.047 | Rattus norvegicus | 4 |
| 17490875 | 10.1016/j.bmcl.2007.01.049 | Rattus norvegicus | 4 |
| 17485209 | 10.1016/j.bmcl.2007.01.047 | Unchecked | 3 |
| 17490875 | 10.1016/j.bmcl.2007.01.049 | Unchecked | 2 |
| 17485209 | 10.1016/j.bmcl.2007.01.047 | Retinoic acid receptor RXR-alpha | 1 |
| 17490875 | 10.1016/j.bmcl.2007.01.049 | Retinoic acid receptor RXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine