Compound Detail
CHEMBL400557
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CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C/C(=O)O)ccc3OCC(F)(F)F)cc21
Basic Information
| ChEMBL ID | CHEMBL400557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXRZIQJDJBTQMU-VQHVLOKHSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
5.74
ALogP
3
HBA
1
HBD
66.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 7.17 | 7.17 | 67.3 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.53 | 6.53 | 296.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5519.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1828.9 | nM | Rattus norvegicus |
| Cmax | 132.18 | nM | Rattus norvegicus |
| Cmax | 4602.58 | nM | Rattus norvegicus |
| F | 51.0 | % | Rattus norvegicus |
| T1/2 | 4.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | EC50 | = | 67.3 | nM | 7.17 | Activity at RXRalpha by GAL4DNA cotransfection assay | 17485209 |
| Unchecked | EC50 | = | 296.0 | nM | 6.53 | Activity at RXR-LXR heterodimer in human THP1 cells assessed as induction of ABC... | 17485209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17485209 | 10.1016/j.bmcl.2007.01.047 | Rattus norvegicus | 22 |
| 17485209 | 10.1016/j.bmcl.2007.01.047 | Unchecked | 3 |
| 17485209 | 10.1016/j.bmcl.2007.01.047 | Retinoic acid receptor RXR-alpha | 2 |
| 17485209 | 10.1016/j.bmcl.2007.01.047 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine