Detailed information for compound 1184918

Basic information

Technical information
  • TDR Targets ID: 1184918
  • Name: ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-ph enyl-2-(2-phenylethenyl)-5,6-dihydro-2H-pyrid ine-3-carboxylate
  • MW: 487.61 | Formula: C29H29NO4S
  • H donors: 0 H acceptors: 3 LogP: 5.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=CC[C@H](N([C@H]1/C=C/c1ccccc1)S(=O)(=O)c1ccc(cc1)C)c1ccccc1
  • InChi: 1S/C29H29NO4S/c1-3-34-29(31)26-19-21-27(24-12-8-5-9-13-24)30(28(26)20-16-23-10-6-4-7-11-23)35(32,33)25-17-14-22(2)15-18-25/h4-20,27-28H,3,21H2,1-2H3/b20-16+/t27-,28-/m0/s1
  • InChiKey: LINOLCIDTNOSPX-GEVPLAEKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-5,6-dihydro-2H-pyridine-3-carboxylate
  • ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyridine-3-carboxylate
  • ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(2-phenylvinyl)-5,6-dihydro-2H-pyridine-3-carboxylate
  • (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylvinyl]-5,6-dihydro-2H-pyridine-3-carboxylic acid ethyl ester
  • (2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(2-phenylvinyl)-5,6-dihydro-2H-pyridine-3-carboxylic acid ethyl ester
  • BCB02_000102
  • BCB03_000137

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0005 0.0069 0.0069
Trypanosoma brucei aspartyl aminopeptidase, putative 0.0075 0.4656 0.6388
Loa Loa (eye worm) hypothetical protein 0.0075 0.4656 0.4656
Schistosoma mansoni 6-phosphofructokinase 0.0113 0.7198 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0967 0.0967
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.2627 0.2627
Loa Loa (eye worm) cytochrome P450 family protein 0.0007 0.0162 0.0162
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.9226 0.9226
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0075 0.4656 0.6406
Echinococcus granulosus aspartyl aminopeptidase 0.0075 0.4656 0.4656
Loa Loa (eye worm) hypothetical protein 0.0013 0.054 0.054
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.054 0.054
Echinococcus multilocularis cpg binding protein 0.0029 0.1646 0.1646
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0.1733 0.1993
Loa Loa (eye worm) hypothetical protein 0.0008 0.0269 0.0269
Echinococcus multilocularis smad 0.001 0.0359 0.0359
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0165 0.0165
Loa Loa (eye worm) hypothetical protein 0.0026 0.1398 0.1398
Loa Loa (eye worm) 6-phosphofructokinase 0.0113 0.7198 0.7198
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0.1733 0.1993
Echinococcus granulosus cpg binding protein 0.0029 0.1646 0.1646
Brugia malayi Cytochrome P450 family protein 0.0007 0.0162 0.0162
Schistosoma mansoni cpg binding protein 0.0029 0.1646 0.2287
Schistosoma mansoni cytochrome P450 0.0007 0.0162 0.0224
Brugia malayi Cytochrome P450 family protein 0.0015 0.072 0.072
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.1006 0.12
Schistosoma mansoni smad1 5 8 and 0.001 0.0359 0.0498
Schistosoma mansoni smad1 5 8 and 0.001 0.0359 0.0498
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.072 0.0794
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.2627 0.2627
Echinococcus multilocularis aspartyl aminopeptidase 0.0075 0.4656 0.4656
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.1006 0.1006
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0359 0.0498
Echinococcus granulosus intermediate filament protein 0.0026 0.143 0.143
Toxoplasma gondii 6-phosphofructokinase 0.0031 0.1733 0.5207
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0.1733 0.1993
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.072 0.0794
Trypanosoma cruzi aspartyl aminopeptidase, putative 0.0075 0.4656 0.6388
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0967 0.0967
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.2627 0.2627
Brugia malayi 6-phosphofructokinase 0.0113 0.7198 0.7198
Plasmodium vivax M18 aspartyl aminopeptidase, putative 0.0075 0.4656 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2627 0.365
Brugia malayi CXXC zinc finger family protein 0.0028 0.1542 0.1542
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2427 0.2427
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0165 0.0165
Toxoplasma gondii exonuclease III APE 0.002 0.1006 0.2797
Toxoplasma gondii phosphofructokinase PFKII 0.0031 0.1733 0.5207
Loa Loa (eye worm) hypothetical protein 0.0075 0.4656 0.4656
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0031 0.1733 0.5
Brugia malayi phosphofructokinase 0.0113 0.7198 0.7198
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0031 0.1733 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.7198 1
Echinococcus multilocularis Smad4 0.001 0.0359 0.0359
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.1733 0.2273
Schistosoma mansoni hypothetical protein 0.0019 0.0967 0.1344
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0359 0.0359
Schistosoma mansoni smad1 5 8 and 0.001 0.0359 0.0498
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3684 0.3684
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.1006 0.1006
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.1733 0.2273
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.1733 0.2273
Trichomonas vaginalis hypothetical protein 0.0035 0.2028 0.2691
Schistosoma mansoni ap endonuclease 0.002 0.1006 0.1397
Echinococcus granulosus 6 phosphofructokinase 0.0113 0.7198 0.7198
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0075 0.4656 0.6406
Loa Loa (eye worm) hypothetical protein 0.006 0.3684 0.3684
Schistosoma mansoni ap endonuclease 0.002 0.1006 0.1397
Mycobacterium ulcerans 6-phosphofructokinase 0.0113 0.7198 1
Brugia malayi MH2 domain containing protein 0.0144 0.9226 0.9226
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0031 0.1733 0.1175
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3684 0.3684
Onchocerca volvulus 0.0026 0.143 0.9275
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0277 0.0277
Loa Loa (eye worm) cytochrome P450 0.0007 0.0162 0.0162
Onchocerca volvulus 0.0028 0.1542 1
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.2028 0.2691
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0035 0.2028 0.2691
Leishmania major aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 0.0075 0.4656 0.6388
Echinococcus granulosus lamin dm0 0.0026 0.143 0.143
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.1006 0.12
Echinococcus multilocularis musashi 0.0026 0.143 0.143
Trichomonas vaginalis ap endonuclease, putative 0.002 0.1006 0.1245
Trichomonas vaginalis ap endonuclease, putative 0.002 0.1006 0.1245
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0277 0.0277
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.054 0.054
Brugia malayi Cytochrome P450 family protein 0.0007 0.0162 0.0162
Schistosoma mansoni lamin 0.0026 0.143 0.1987
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.2627 0.2627
Schistosoma mansoni smad 0.001 0.0359 0.0498
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0031 0.1733 0.1175
Loa Loa (eye worm) hypothetical protein 0.0012 0.0509 0.0509
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.3595 0.4994
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2627 0.365
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0277 0.0277
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.7198 1
Brugia malayi Smad1 0.001 0.0359 0.0359
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.143 0.143
Echinococcus multilocularis lamin dm0 0.0026 0.143 0.143
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.072 0.072
Brugia malayi MH2 domain containing protein 0.001 0.0359 0.0359
Brugia malayi Aspartyl aminopeptidase 0.0075 0.4656 0.4656
Schistosoma mansoni lamin 0.0026 0.143 0.1987
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0967 0.0967
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.7198 1
Entamoeba histolytica aspartyl aminopeptidase, putative 0.0075 0.4656 0.5895
Schistosoma mansoni hypothetical protein 0.0019 0.0967 0.1344
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.2028 0.2691
Echinococcus multilocularis 6 phosphofructokinase 0.0113 0.7198 0.7198
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0035 0.2028 0.2691
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0035 0.2028 0.2691
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0113 0.7198 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.072 0.072
Schistosoma mansoni cpg binding protein 0.0029 0.1646 0.2287
Schistosoma mansoni hypothetical protein 0.0041 0.2427 0.3371
Brugia malayi MH1 domain containing protein 0.0005 0.0069 0.0069
Brugia malayi MH1 domain containing protein 0.001 0.0359 0.0359
Loa Loa (eye worm) hypothetical protein 0.0019 0.0967 0.0967
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0113 0.7198 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2627 0.365
Trypanosoma brucei cytochrome P450, putative 0.0015 0.072 0.0794
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0359 0.0359
Loa Loa (eye worm) hypothetical protein 0.0012 0.0509 0.0509
Echinococcus granulosus Smad4 0.001 0.0359 0.0359
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.1733 0.2273
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0359 0.0359
Echinococcus multilocularis lamin 0.0026 0.143 0.143
Brugia malayi MH1 domain containing protein 0.0005 0.0069 0.0069
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.7198 1
Brugia malayi Cytochrome P450 family protein 0.0015 0.072 0.072
Brugia malayi MH1 domain containing protein 0.001 0.0359 0.0359
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.1006 0.1006
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.2028 0.2691
Brugia malayi MH2 domain containing protein 0.001 0.0359 0.0359
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0165 0.0165
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0359 0.0359
Schistosoma mansoni hypothetical protein 0.0019 0.0967 0.1344
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.0075 0.4656 0.6469
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0.1733 0.1993
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0967 0.0967
Mycobacterium tuberculosis Probable aminopeptidase PepC 0.0075 0.4656 0.6388
Echinococcus granulosus GPCR family 2 0.0019 0.0967 0.0967
Brugia malayi intermediate filament protein 0.0026 0.143 0.143
Loa Loa (eye worm) 6-phosphofructokinase 0.0113 0.7198 0.7198
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0631 0.0631
Loa Loa (eye worm) nuclear factor I 0.0005 0.0069 0.0069
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0075 0.4656 0.6406
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0967 0.0967
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.1542 0.1542
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0359 0.0359
Echinococcus granulosus cytochrome P450 2K1 0.0007 0.0162 0.0162
Trypanosoma cruzi metallo-peptidase, Clan MH, Family M20 0.0075 0.4656 0.6388
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0031 0.1733 0.2273
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.318 1
Schistosoma mansoni 6-phosphofructokinase 0.0113 0.7198 1
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.7198 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3684 0.3684
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0031 0.1733 0.5207
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.072 0.0794
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.1733 0.2273
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0359 0.0359
Echinococcus granulosus lamin 0.0026 0.143 0.143
Plasmodium falciparum M18 aspartyl aminopeptidase 0.0075 0.4656 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0113 0.7198 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.1006 0.12
Loa Loa (eye worm) intermediate filament protein 0.0026 0.143 0.143
Onchocerca volvulus 0.0026 0.143 0.9275
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0967 0.0967
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.2627 0.2627
Schistosoma mansoni hypothetical protein 0.0019 0.0967 0.1344
Echinococcus multilocularis 0.0007 0.0162 0.0162
Loa Loa (eye worm) CYP4Cod1 0.0015 0.072 0.072
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.9226 0.9226
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0631 0.0631
Mycobacterium leprae PROBABLE AMINOPEPTIDASE PEPC 0.0075 0.4656 0.6388
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.1006 0.12
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.1006 0.5
Schistosoma mansoni Smad4 0.001 0.0359 0.0498
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.7198 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.1006 0.1006
Brugia malayi F/Y-rich N-terminus family protein 0.0008 0.027 0.027
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.1006 0.12
Trichomonas vaginalis phosphofructokinase, putative 0.0031 0.1733 0.2273
Loa Loa (eye worm) phosphofructokinase 0.0113 0.7198 0.7198
Trypanosoma brucei aspartyl aminopeptidase, putative 0.0075 0.4656 0.6388
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.7198 1
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0031 0.1733 1
Loa Loa (eye worm) Smad1 0.001 0.0359 0.0359
Loa Loa (eye worm) aspartyl aminopeptidase 0.0075 0.4656 0.4656
Leishmania major cytochrome p450-like protein 0.0015 0.072 0.0794
Brugia malayi 6-phosphofructokinase 0.0113 0.7198 0.7198
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.0075 0.4656 0.6469
Echinococcus multilocularis GPCR, family 2 0.0019 0.0967 0.0967
Entamoeba histolytica aminopeptidase, putative 0.0075 0.4656 0.5895
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.2627 0.2627
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.1006 0.12
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0113 0.7198 1
Schistosoma mansoni cpg binding protein 0.0028 0.1542 0.2142
Brugia malayi cytochrome P450 0.0007 0.0162 0.0162
Loa Loa (eye worm) hypothetical protein 0.0026 0.143 0.143
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0113 0.7198 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.143 0.143
Schistosoma mansoni hypothetical protein 0.0007 0.0162 0.0224
Loa Loa (eye worm) hypothetical protein 0.0041 0.2427 0.2427
Schistosoma mansoni intermediate filament proteins 0.0026 0.143 0.1987
Leishmania major ATP-dependent phosphofructokinase 0.0113 0.7198 1
Echinococcus granulosus smad 0.001 0.0359 0.0359
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0165 0.0165
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0967 0.0967
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0165 0.0229

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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