Detailed information for compound 46760
Basic information
Technical information
- TDR Targets ID: 46760
- Name: 4-[(E)-2-(3-ethyl-5,5,8,8-tetramethyl-6,7-dih ydronaphthalen-2-yl)prop-1-enyl]benzoic acid
- MW: 376.531 | Formula: C26H32O2
-
H donors: 1
H acceptors: 2
LogP: 8.27
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CCc1cc2c(cc1/C(=C/c1ccc(cc1)C(=O)O)/C)C(C)(C)CCC2(C)C
- InChi: 1S/C26H32O2/c1-7-19-15-22-23(26(5,6)13-12-25(22,3)4)16-21(19)17(2)14-18-8-10-20(11-9-18)24(27)28/h8-11,14-16H,7,12-13H2,1-6H3,(H,27,28)/b17-14+
- InChiKey: JVJDJWBKWUKBOF-SAPNQHFASA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-[(E)-2-(7-ethyl-1,1,4,4-tetramethyl-tetralin-6-yl)prop-1-enyl]benzoic acid
- 4-[(E)-2-(7-ethyl-1,1,4,4-tetramethyl-6-tetralinyl)prop-1-enyl]benzoic acid
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | retinoic acid receptor, gamma | Starlite/ChEMBL | References |
| Homo sapiens | retinoid X receptor, gamma | Starlite/ChEMBL | References |
| Homo sapiens | retinoid X receptor, alpha | Starlite/ChEMBL | References |
| Homo sapiens | retinoic acid receptor, alpha | Starlite/ChEMBL | References |
| Homo sapiens | retinoic acid receptor, beta | Starlite/ChEMBL | References |
| Homo sapiens | retinoid X receptor, beta | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | ecdysteroid receptor | retinoid X receptor, alpha | 435 aa | 352 aa | 23.9 % |
| Brugia malayi | ecdysteroid receptor | retinoid X receptor, gamma | 340 aa | 338 aa | 24.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | follicle stimulating hormone receptor | 0.0229 | 0.2066 | 0.2171 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0507 | 0.5675 | 1 |
| Brugia malayi | follicle stimulating hormone receptor | 0.0229 | 0.2066 | 0.2171 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | 0.0802 | 0.9518 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0802 | 0.9518 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0507 | 0.5675 | 1 |
| Echinococcus multilocularis | retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha | 0.047 | 0.5193 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0769 | 0.9088 | 0.9548 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | nM | Transcriptional activation for RAR alpha receptor; not active (EC50>10e4 nM) | ChEMBL. | No reference |
| EC50 (binding) | 0 nM | Transcriptional activation for RAR alpha receptor; not active (EC50>10e4 nM) | ChEMBL. | No reference |
| EC50 (binding) | = 23 nM | Binding affinity against retinoic Acid gamma receptors cotransfected into CV-1 cells | ChEMBL. | 8308867 |
| EC50 (binding) | = 23 nM | Binding affinity against retinoic Acid gamma receptors cotransfected into CV-1 cells | ChEMBL. | 8308867 |
| EC50 (binding) | = 195 nM | Transcriptional activation for RAR gamma receptor | ChEMBL. | No reference |
| EC50 (binding) | = 195 nM | Transcriptional activation for RAR gamma receptor | ChEMBL. | No reference |
| EC50 (binding) | = 310 nM | Binding affinity against retinoic Acid beta receptors cotransfected into CV-1 cells | ChEMBL. | 8308867 |
| EC50 (binding) | = 310 nM | Binding affinity against retinoic Acid beta receptors cotransfected into CV-1 cells | ChEMBL. | 8308867 |
| EC50 (binding) | = 961 nM | Transcriptional activation for RAR beta receptor | ChEMBL. | No reference |
| EC50 (binding) | = 961 nM | Transcriptional activation for RAR beta receptor | ChEMBL. | No reference |
| EC50 (binding) | = 1700 nM | Binding affinity against retinoic Acid alpha receptors cotransfected into CV-1 cells | ChEMBL. | 8308867 |
| EC50 (binding) | = 1700 nM | Binding affinity against retinoic Acid alpha receptors cotransfected into CV-1 cells | ChEMBL. | 8308867 |
| EC50 (binding) | = 2000 nM | Binding affinity against retinoic Acid X beta receptors cotransfected into CV-1 cells | ChEMBL. | 8308867 |
| EC50 (binding) | = 2000 nM | Binding affinity against retinoic Acid X beta receptors cotransfected into CV-1 cells | ChEMBL. | 8308867 |
| EC50 (binding) | = 2220 nM | Transcriptional activation for RXR alpha receptor | ChEMBL. | No reference |
| EC50 (binding) | = 2220 nM | Transcriptional activation for RXR alpha receptor | ChEMBL. | No reference |
| EC50 (binding) | = 2600 nM | Binding affinity against retinoic Acid X gamma receptors cotransfected into CV-1 cells | ChEMBL. | 8308867 |
| EC50 (binding) | = 2600 nM | Binding affinity against retinoic Acid X gamma receptors cotransfected into CV-1 cells | ChEMBL. | 8308867 |
| EC50 (binding) | = 2900 nM | Binding affinity against retinoic Acid X alpha receptors cotransfected into CV-1 cells | ChEMBL. | 8308867 |
| EC50 (binding) | = 2900 nM | Binding affinity against retinoic Acid X alpha receptors cotransfected into CV-1 cells | ChEMBL. | 8308867 |
| IC50 (binding) | = 10 nM | Binding affinity against retinoic Acid X gamma receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay | ChEMBL. | 8308867 |
| IC50 (binding) | = 10 nM | Binding affinity against retinoic Acid X gamma receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay | ChEMBL. | 8308867 |
| IC50 (binding) | = 50 nM | Binding affinity against retinoic Acid X beta receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay | ChEMBL. | 8308867 |
| IC50 (binding) | = 50 nM | Binding affinity against retinoic Acid X beta receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay | ChEMBL. | 8308867 |
| IC50 (binding) | = 75 nM | Binding affinity against retinoic Acid beta receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay | ChEMBL. | 8308867 |
| IC50 (binding) | = 75 nM | Binding affinity against retinoic Acid beta receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay | ChEMBL. | 8308867 |
| IC50 (binding) | = 100 nM | Binding affinity against retinoic Acid alpha receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay | ChEMBL. | 8308867 |
| IC50 (binding) | = 100 nM | Binding affinity against retinoic Acid alpha receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay | ChEMBL. | 8308867 |
| IC50 (binding) | = 250 nM | Binding affinity against retinoic Acid gamma receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay | ChEMBL. | 8308867 |
| IC50 (binding) | = 250 nM | Binding affinity against retinoic Acid gamma receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay | ChEMBL. | 8308867 |
| IC50 (binding) | = 320 nM | Binding affinity against retinoic Acid X alpha receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay | ChEMBL. | 8308867 |
| IC50 (binding) | = 320 nM | Binding affinity against retinoic Acid X alpha receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay | ChEMBL. | 8308867 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL284937
- PubChem: 10022432
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.