Detailed information for compound 658808

Basic information

Technical information
  • TDR Targets ID: 658808
  • Name: ethyl 5-acetyl-2-[3-(3,4-dimethoxyphenyl)prop -2-enoylamino]-4-methylthiophene-3-carboxylat e
  • MW: 417.475 | Formula: C21H23NO6S
  • H donors: 1 H acceptors: 3 LogP: 4.29 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(NC(=O)/C=C/c2ccc(c(c2)OC)OC)sc(c1C)C(=O)C
  • InChi: 1S/C21H23NO6S/c1-6-28-21(25)18-12(2)19(13(3)23)29-20(18)22-17(24)10-8-14-7-9-15(26-4)16(11-14)27-5/h7-11H,6H2,1-5H3,(H,22,24)/b10-8+
  • InChiKey: RZOAXYDLCGWFRX-CSKARUKUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
  • ethyl 5-acetyl-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methyl-thiophene-3-carboxylate
  • ethyl 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methyl-thiophene-3-carboxylate
  • 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]-4-methyl-3-thiophenecarboxylic acid ethyl ester
  • 5-acetyl-2-[[3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]amino]-4-methyl-3-thiophenecarboxylic acid ethyl ester
  • 5-acetyl-2-[[3-(3,4-dimethoxyphenyl)acryloyl]amino]-4-methyl-thiophene-3-carboxylic acid ethyl ester
  • 5-acetyl-2-[[(E)-3-(3,4-dimethoxyphenyl)acryloyl]amino]-4-methyl-thiophene-3-carboxylic acid ethyl ester
  • ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-ethanoyl-4-methyl-thiophene-3-carboxylate
  • ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-ethanoyl-4-methyl-thiophene-3-carboxylate
  • NCGC00098394-01
  • ZINC00940041
  • ST5184175

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0124 0.0204
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2293 0.2902
Echinococcus granulosus survival motor neuron protein 1 0.0252 0.7897 1
Echinococcus multilocularis Aminotransferase class III 0.0045 0.129 0.1521
Plasmodium vivax ornithine aminotransferase, putative 0.0045 0.129 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0124 0.0024
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0124 0.0157
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.3911 0.4949
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2293 0.2808
Brugia malayi Smad1 0.0009 0.0124 0.0157
Brugia malayi hypothetical protein 0.0252 0.7897 0.9992
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0045 0.129 0.2372
Echinococcus granulosus smad 0.0009 0.0124 0.0024
Echinococcus granulosus ornithine aminotransferase 0.0045 0.129 0.1521
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0252 0.7903 1
Loa Loa (eye worm) Smad1 0.0009 0.0124 0.0157
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0124 0.0024
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2293 0.4235
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0158 0.0068
Schistosoma mansoni smad1 5 8 and 0.0009 0.0124 0.0204
Schistosoma mansoni hypothetical protein 0.0174 0.5396 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1345 0.2473
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2293 0.4235
Loa Loa (eye worm) histone methyltransferase 0.001 0.0158 0.02
Brugia malayi MH2 domain containing protein 0.0009 0.0124 0.0157
Loa Loa (eye worm) RNA binding protein 0.0076 0.2293 0.2902
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0124 0.0157
Echinococcus multilocularis smad 0.0009 0.0124 0.0024
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0957 0.1093
Echinococcus granulosus Smad4 0.0009 0.0124 0.0024
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2293 0.4235
Brugia malayi MH1 domain containing protein 0.0009 0.0124 0.0157
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2293 0.4235
Brugia malayi MH2 domain containing protein 0.0127 0.3911 0.4949
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.1537 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0045 0.129 0.1633
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0037 0.1019 0.1172
Echinococcus granulosus Aminotransferase class III 0.0045 0.129 0.1521
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1345 0.1591
Plasmodium falciparum ornithine aminotransferase 0.0045 0.129 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0155 0.0196
Mycobacterium ulcerans hypothetical protein 0.0317 1 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0037 0.1019 0.1172
Echinococcus multilocularis cpg binding protein 0.0029 0.0766 0.0848
Echinococcus multilocularis geminin 0.0174 0.5396 0.679
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.1734 0.3195
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0124 0.0024
Onchocerca volvulus 0.0037 0.1019 0.0364
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1345 0.1591
Onchocerca volvulus 0.0287 0.9014 1
Schistosoma mansoni cpg binding protein 0.0027 0.0716 0.1305
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1345 0.1591
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0105 0.017
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.1019 0.1867
Brugia malayi MH2 domain containing protein 0.0009 0.0124 0.0157
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1345 0.2473
Echinococcus granulosus geminin 0.0174 0.5396 0.679
Mycobacterium tuberculosis Probable aminotransferase 0.0317 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2293 0.2902
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0158 0.0068
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.129 0.1521
Brugia malayi Pre-SET motif family protein 0.0252 0.7903 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.1019 0.1867
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0317 1 1
Schistosoma mansoni cpg binding protein 0.0029 0.0766 0.1397
Echinococcus granulosus cpg binding protein 0.0029 0.0766 0.0848
Schistosoma mansoni hypothetical protein 0.0051 0.1489 0.274
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1345 0.1702
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0037 0.1019 0.1867
Echinococcus granulosus histone lysine methyltransferase setb 0.0037 0.1019 0.1172
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0317 1 1
Brugia malayi Pre-SET motif family protein 0.0037 0.1019 0.1289
Schistosoma mansoni smad1 5 8 and 0.0009 0.0124 0.0204
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0124 0.0024
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0045 0.129 0.5244
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.1489 0.1884
Schistosoma mansoni smad1 5 8 and 0.0009 0.0124 0.0204
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.1019 0.1867
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.3911 0.4949
Brugia malayi RNA binding protein 0.0076 0.2293 0.2902
Echinococcus multilocularis ornithine aminotransferase 0.0045 0.129 0.1521
Schistosoma mansoni hypothetical protein 0.0174 0.5396 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0317 1 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0045 0.129 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.2293 0.2808
Trichomonas vaginalis set domain proteins, putative 0.0287 0.9014 0.9009
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0045 0.129 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0027 0.0716 0.0906
Loa Loa (eye worm) hypothetical protein 0.0252 0.7897 0.9992
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2293 0.2902
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2293 0.4235
Echinococcus multilocularis Smad4 0.0009 0.0124 0.0024
Echinococcus multilocularis survival motor neuron protein 1 0.0252 0.7897 1
Schistosoma mansoni cpg binding protein 0.0029 0.0766 0.1397
Schistosoma mansoni Smad4 0.0009 0.0124 0.0204
Brugia malayi MH1 domain containing protein 0.0009 0.0124 0.0157
Loa Loa (eye worm) hypothetical protein 0.0037 0.1019 0.1289
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1345 0.1702
Brugia malayi CXXC zinc finger family protein 0.0027 0.0716 0.0906
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1345 0.2473
Brugia malayi TAR-binding protein 0.0076 0.2293 0.2902
Schistosoma mansoni survival motor neuron protein 0.0051 0.1489 0.274
Onchocerca volvulus 0.0051 0.1489 0.0931
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1345 0.1591
Schistosoma mansoni smad 0.0009 0.0124 0.0204

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) = 562.3413 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (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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