Compound Detail
CHEMBL311113
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CC(/C=C/[C@@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
Basic Information
| ChEMBL ID | CHEMBL311113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOAYGRVRYIUNNV-KNPWSOMWSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
366.6
MW (Da)
6.51
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.6
Ki 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-beta CHEMBL4047 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL4402 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL4402 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL4047 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-beta | Ki | = | 11.0 | nM | 7.96 | Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR beta | - |
| Retinoic acid receptor RXR-alpha | Ki | = | 15.0 | nM | 7.82 | Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha | - |
| Retinoic acid receptor RXR-gamma | EC50 | = | 25.0 | nM | 7.6 | Effective potency in transcriptional activation assay in CV-1 cells expressing R... | - |
| Retinoic acid receptor RXR-gamma | Ki | = | 26.0 | nM | 7.58 | Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR gamma | - |
| Retinoic acid receptor RXR-beta | EC50 | = | 29.0 | nM | 7.54 | Effective potency in transcriptional activation assay in CV-1 cells expressing R... | - |
| Retinoic acid receptor RXR-alpha | EC50 | = | 31.0 | nM | 7.51 | Effective potency in transcriptional activation assay in CV-1 cells expressing R... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00437-X | Retinoic acid receptor alpha | 3 |
| - | 10.1016/S0960-894X(97)00437-X | Retinoic acid receptor beta | 3 |
| - | 10.1016/S0960-894X(97)00437-X | Retinoic acid receptor gamma | 3 |
| - | 10.1016/S0960-894X(97)00437-X | Retinoic acid receptor RXR-alpha | 3 |
| - | 10.1016/S0960-894X(97)00437-X | Retinoic acid receptor RXR-beta | 3 |
| - | 10.1016/S0960-894X(97)00437-X | Retinoic acid receptor RXR-gamma | 3 |
Data from ChEMBL 36 via Core Engine