Compound Detail
CHEMBL80424
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C=C1C[C@@H](/C=C/C(C)=C/C(=O)O)[C@@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
Basic Information
| ChEMBL ID | CHEMBL80424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBAULHNXDNFOSH-ZUAYEZCDSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
378.6
MW (Da)
6.67
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.77
Ki 3 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 7.18 | 7.18 | 66.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL4402 | Ki | 6.79 | 6.79 | 161.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 6.77 | 6.77 | 169.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL4402 | EC50 | 6.69 | 6.69 | 204.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL4047 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL4047 | Ki | 6.25 | 6.25 | 556.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Ki | = | 66.0 | nM | 7.18 | Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR alpha | - |
| Retinoic acid receptor RXR-gamma | Ki | = | 161.0 | nM | 6.79 | Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR gamma | - |
| Retinoic acid receptor RXR-alpha | EC50 | = | 169.0 | nM | 6.77 | Effective potency in transcriptional activation assay in CV-1 cells expressing R... | - |
| Retinoic acid receptor RXR-gamma | EC50 | = | 204.0 | nM | 6.69 | Effective potency in transcriptional activation assay in CV-1 cells expressing R... | - |
| Retinoic acid receptor RXR-beta | EC50 | = | 220.0 | nM | 6.66 | Effective potency in transcriptional activation assay in CV-1 cells expressing R... | - |
| Retinoic acid receptor RXR-beta | Ki | = | 556.0 | nM | 6.25 | Inhibition of [3H]9-cis-RA binding to Retinoid X receptor RXR beta | - |
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