Compound Detail
CHEMBL3780763
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CC1(C)CCC(C)(C)c2cc3c(cc21)O[C@@H]1CCCC[C@]31c1ccc(C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3780763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNYIFRIYMYLWAP-KCWPFWIISA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
404.6
MW (Da)
6.35
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.63
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha CHEMBL3885613 | EC50 | 7.9 | 7.9 | 12.6 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 7.8 | 7.75 | 15.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha | EC50 | = | 12.59 | nM | 7.9 | Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha/Nurr1 (unknown origi... | 26820900 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 15.85 | nM | 7.8 | Agonist activity at Renilla luciferase/GFP2-tagged RXRalpha homodimer (unknown o... | 26820900 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 19.95 | nM | 7.7 | Agonist activity at histidine-tagged ligand binding domain of human RXRalpha exp... | 26820900 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26820900 | 10.1021/acs.jmedchem.5b01702 | Retinoic acid receptor RXR-alpha | 4 |
| 26820900 | 10.1021/acs.jmedchem.5b01702 | Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha | 2 |
Data from ChEMBL 36 via Core Engine