Detailed information for compound 548279

Basic information

Technical information
  • TDR Targets ID: 548279
  • Name: 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-en oate
  • MW: 296.316 | Formula: C15H20O6
  • H donors: 0 H acceptors: 3 LogP: 2.68 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC
  • InChi: 1S/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3
  • InChiKey: DAKWPKUUDNSNPN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-propenoic acid 2,2-bis(1-oxoallyloxymethyl)butyl ester
  • acrylic acid 2,2-bis(acryloyloxymethyl)butyl ester
  • trimethylolpropane triacrylate
  • prop-2-enoic acid 2,2-bis(1-oxoprop-2-enoxymethyl)butyl ester
  • 100465-65-4
  • 116335-81-0
  • 15625-89-5
  • 159251-16-8
  • 162193-38-6
  • 58998-51-9
  • 72269-91-1
  • 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, triacrylate
  • 1,1,1-Trimethylolpropane triacrylate
  • 2-Ethyl-2-(hydroxymethyl)-1,3-propanediol triacrylate
  • 2-Propenoic acid, 2-ethyl-2-(((1-oxo-2-propenyl)oxy)methyl)-1,3-propanediyl ester
  • Acrylic acid, 1,1,1-(trihydroxymethyl)propane triester
  • Acrylic acid, triester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol
  • CCRIS 92
  • EINECS 239-701-3
  • M 309
  • NK Ester A TMPT
  • Ogumont T 200
  • SR 351
  • Saret 351
  • Sartomer SR 351
  • Setalux UV 2241
  • TMPTA
  • Viscoat 295
  • C14537
  • 2-Ethyl-2-(((1-oxoallyl)oxy)methyl)-1,3-propanediyl diacrylate
  • 2-Propenoic acid, 2-ethyl-2-[[(1-oxo-2-propenyl)oxy]methyl]-1,3-propanediyl ester
  • ZINC04528811
  • NCGC00164104-01
  • 246808_ALDRICH

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens heat shock 27kDa protein 1 Starlite/ChEMBL No references
Homo sapiens androgen receptor Starlite/ChEMBL No references
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL No references
Homo sapiens jun proto-oncogene Starlite/ChEMBL No references
Homo sapiens nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141248 All targets in OG5_141248
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi small heat shock protein Get druggable targets OG5_141248 All targets in OG5_141248
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hsp20/alpha crystallin family protein heat shock 27kDa protein 1 205 aa 168 aa 25.6 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0043 0.0333 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0043 0.0333 0.0333
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0344 0.1767
Echinococcus granulosus ecdysone induced protein 78C 0.0043 0.0333 0.1711
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0043 0.0333 0.1293
Brugia malayi Steroid receptor seven-up type 2 0.0043 0.0333 0.0333
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0023 0.0036 0.0183
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0043 0.0333 0.0333
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 0.12 0.4654
Schistosoma mansoni thyroid hormone receptor 0.0195 0.2578 1
Brugia malayi hypothetical protein 0.008 0.0878 0.0878
Brugia malayi nuclear receptor NHR-88 0.0043 0.0333 0.0333
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0043 0.0333 0.0333
Brugia malayi photoreceptor-specific nuclear receptor 0.0043 0.0333 0.0333
Brugia malayi nuclear hormone receptor 0.0043 0.0333 0.0333
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0043 0.0333 0.0333
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0043 0.0333 0.0333
Schistosoma mansoni jun-related protein 0.0082 0.0919 0.3566
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0043 0.0333 0.1293
Brugia malayi bZIP transcription factor family protein 0.0101 0.12 0.12
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0043 0.0333 0.0333
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0043 0.0333 0.0333
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0043 0.0333 0.0333
Brugia malayi steroid hormone receptor 0.0043 0.0333 0.0333
Brugia malayi ecdysteroid receptor 0.0043 0.0333 0.0333
Loa Loa (eye worm) hypothetical protein 0.0043 0.0333 0.0333
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0023 0.0036 0.0138
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0043 0.0333 0.0333
Echinococcus multilocularis jun protein 0.0101 0.12 0.4654
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0043 0.0333 0.1293
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0043 0.0333 0.1293
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0023 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0043 0.0333 0.0333
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0043 0.0333 0.0333
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0043 0.0333 0.0333
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0023 0.0036 0.0138
Loa Loa (eye worm) hypothetical protein 0.0043 0.0333 0.0333
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0043 0.0333 0.1293
Loa Loa (eye worm) hypothetical protein 0.0099 0.1159 0.1159
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0043 0.0333 0.0333
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0043 0.0333 0.1711
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0043 0.0333 0.1293
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0043 0.0333 0.0333
Entamoeba histolytica hypothetical protein 0.0043 0.0344 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0036 0.0036
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0043 0.0333 0.1293
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0043 0.0333 0.0333
Schistosoma mansoni coup transcription factor 0.0043 0.0333 0.1293
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.1947 0.7553
Echinococcus granulosus nuclear factor of activated T cells 5 0.0089 0.1015 0.5215
Entamoeba histolytica hypothetical protein 0.0043 0.0344 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0043 0.0333 0.1711
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0043 0.0333 0.0333
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0043 0.0333 0.0333
Schistosoma mansoni nuclear hormone receptor 0.0043 0.0333 0.1293
Loa Loa (eye worm) hypothetical protein 0.0043 0.0333 0.0333
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0043 0.0333 0.1293
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0043 0.0333 0.3794
Echinococcus multilocularis thyroid hormone receptor alpha 0.0195 0.2578 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0043 0.0333 0.1293
Loa Loa (eye worm) hypothetical protein 0.0698 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0023 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0152 0.1947 0.7553
Loa Loa (eye worm) hypothetical protein 0.0043 0.0333 0.0333
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0043 0.0333 0.1711
Brugia malayi nuclear receptor RXR 0.0023 0.0036 0.0036
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0043 0.0333 0.0333
Echinococcus multilocularis ecdysone induced protein 78C 0.0043 0.0333 0.1293
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0043 0.0333 0.1293
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0043 0.0333 0.1293
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0043 0.0333 0.0333
Brugia malayi hypothetical protein 0.0023 0.0036 0.0036
Schistosoma mansoni steroid hormone receptor ad4bp 0.0043 0.0333 0.1293
Echinococcus granulosus jun protein 0.0101 0.12 0.6162
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0089 0.1015 0.3939
Onchocerca volvulus 0.0043 0.0333 0.3794
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0043 0.0333 0.1711
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0043 0.0333 0.1293
Loa Loa (eye worm) hypothetical protein 0.0023 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0082 0.0919 0.3566
Onchocerca volvulus Protein ultraspiracle homolog 0.0043 0.0333 0.3794
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0043 0.0333 0.1711
Loa Loa (eye worm) steroid hormone receptor 0.0043 0.0333 0.0333
Loa Loa (eye worm) hypothetical protein 0.0023 0.0036 0.0036
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 0.12 0.6162
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0344 0.1334
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0344 0.1334
Schistosoma mansoni retinoic acid receptor RXR 0.0043 0.0333 0.1293
Loa Loa (eye worm) hypothetical protein 0.0043 0.0333 0.0333
Onchocerca volvulus 0.008 0.0878 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0333 0.0333
Loa Loa (eye worm) hypothetical protein 0.0023 0.0036 0.0036
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0023 0.0036 0.0138
Brugia malayi hypothetical protein 0.0023 0.0036 0.0036
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0043 0.0333 0.0333
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0043 0.0333 0.0333
Brugia malayi Nuclear hormone receptor-like 1 0.0023 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0043 0.0333 0.0333
Echinococcus multilocularis FTZ F1 alpha 0.0043 0.0333 0.1293
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.1947 1
Schistosoma mansoni RAR-like nuclear receptor 0.0043 0.0333 0.1293
Onchocerca volvulus Bile acid receptor homolog 0.0043 0.0333 0.3794
Entamoeba histolytica hypothetical protein 0.0043 0.0344 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.0344 0.1334
Entamoeba histolytica hypothetical protein 0.0043 0.0344 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0036 0.0036
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0043 0.0333 0.1711
Echinococcus granulosus FTZ F1 alpha 0.0043 0.0333 0.1711
Schistosoma mansoni thyroid hormone receptor 0.0195 0.2578 1
Brugia malayi Nuclear hormone receptor-like 1 0.0043 0.0333 0.0333
Brugia malayi hypothetical protein 0.0043 0.0344 0.0344

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.004 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of thyroid hormone receptor beta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.4176 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.9494 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.7306 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8285 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5305 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.8895 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4829 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.859 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.8682 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of peroxisome proliferator-activated receptor gamma signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.6346 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1763 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.4938 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 21.8724 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of vitamin D receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of thyroid hormone receptor beta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of farnesoid X receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.7368 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 34.3762 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 34.6654 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of androgen receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 43.6412 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of retinoid X receptor alpha signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of peroxisome proliferator-activated receptor delta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of glucocorticoid receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of retinoid X receptor alpha signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of farnesoid X receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of peroxisome proliferator-activated receptor gamma signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 54.941 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 61.1306 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway measured by Nrf2-dependant transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PubChem BioAssay. qHTS assay for small molecule activators of the p53 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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