Detailed information for compound 454940

Basic information

Technical information
  • TDR Targets ID: 454940
  • Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxy -N-(4-methylphenyl)sulfonylanilino)acetamide
  • MW: 498.591 | Formula: C26H30N2O6S
  • H donors: 1 H acceptors: 3 LogP: 4.21 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCCc1ccc(c(c1)OC)OC
  • InChi: 1S/C26H30N2O6S/c1-19-5-12-23(13-6-19)35(30,31)28(21-8-10-22(32-2)11-9-21)18-26(29)27-16-15-20-7-14-24(33-3)25(17-20)34-4/h5-14,17H,15-16,18H2,1-4H3,(H,27,29)
  • InChiKey: VYRDCESIHZOMOR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-methoxy-N-(p-tolylsulfonyl)anilino]acetamide
  • N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)-(4-methylphenyl)sulfonyl-amino]ethanamide
  • N-homoveratryl-2-(4-methoxy-N-tosyl-anilino)acetamide
  • N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylamino]acetamide
  • N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)-(4-methylphenyl)sulfonyl-amino]acetamide
  • ChemDiv1_017883
  • A1144/0053492

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin E receptor 1 (subtype EP1), 42kDa Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) hypothetical protein 0.0034 0.0272 0.0435
Trichomonas vaginalis chromobox protein, putative 0.0078 0.14 0.2008
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0043 0.0512 0.0633
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0043 0.0512 0.0704
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0043 0.0512 0.0819
Loa Loa (eye worm) hypothetical protein 0.0043 0.0512 0.0819
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0043 0.0512 0.0819
Loa Loa (eye worm) hypothetical protein 0.0271 0.6255 1
Brugia malayi nuclear hormone receptor 0.0043 0.0512 0.0633
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0121 0.2482 0.8342
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0533 0.0545
Loa Loa (eye worm) heterochromatin protein 1 0.0078 0.14 0.2238
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0121 0.2482 0.8342
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0533 0.0409
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0344 0.8092 1
Onchocerca volvulus 0.0266 0.6136 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0043 0.0512 0.0512
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0272 0.0272
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0043 0.0512 0.0512
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0043 0.0512 0.0633
Schistosoma mansoni RAR-like nuclear receptor 0.0043 0.0512 0.0704
Onchocerca volvulus 0.0043 0.0512 0.0373
Schistosoma mansoni chromobox protein 0.0078 0.14 0.1925
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0043 0.0512 0.0819
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0043 0.0512 0.0633
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0979 0.1346
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0043 0.0512 0.0704
Echinococcus granulosus ecdysone induced protein 78C 0.0043 0.0512 0.0512
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0043 0.0512 0.0512
Brugia malayi chromobox protein homolog 3 0.0044 0.0533 0.0658
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0043 0.0512 0.0633
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0043 0.0512 0.0512
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.0766 0.0766
Schistosoma mansoni steroid hormone receptor ad4bp 0.0043 0.0512 0.0704
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0043 0.0512 0.0633
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.0766 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0533 0.0852
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0043 0.0512 0.0512
Loa Loa (eye worm) glutathione reductase 0.0053 0.0766 0.1225
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0043 0.0512 0.0512
Loa Loa (eye worm) hypothetical protein 0.0043 0.0512 0.0819
Brugia malayi Nuclear hormone receptor-like 1 0.0263 0.6051 0.7477
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0617 0.0687
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0617 0.0687
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0979 0.0979
Loa Loa (eye worm) hypothetical protein 0.0043 0.0512 0.0819
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0121 0.2482 0.8342
Schistosoma mansoni nuclear hormone receptor 0.0043 0.0512 0.0704
Trichomonas vaginalis chromobox protein, putative 0.0078 0.14 0.2008
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0043 0.0512 0.0512
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0272 0.0374
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0979 0.1346
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0272 0.0374
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0046 0.0595 0.0818
Schistosoma mansoni coup transcription factor 0.0043 0.0512 0.0704
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0272 0.0374
Schistosoma mansoni hypothetical protein 0.0268 0.6187 0.8507
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0241 0.0241
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0135 0.2823 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0043 0.0512 0.0512
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0043 0.0512 0.0819
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0043 0.0512 0.0633
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0043 0.0512 0.0633
Echinococcus granulosus chromobox protein 1 0.0078 0.14 0.14
Plasmodium falciparum glutathione reductase 0.0053 0.0766 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0043 0.0512 0.0633
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0043 0.0512 0.0373
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.0766 0.0766
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0043 0.0512 0.0704
Echinococcus multilocularis chromobox protein 1 0.0078 0.14 0.14
Onchocerca volvulus Bile acid receptor homolog 0.0043 0.0512 0.0373
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0121 0.2482 0.8342
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0043 0.0512 0.0704
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0043 0.0512 0.0819
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0043 0.0512 0.0633
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.0766 0.1225
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0043 0.0512 0.0512
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0268 0.6187 0.6187
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0234 0.5322 0.8508
Brugia malayi Thioredoxin reductase 0.0053 0.0766 0.0947
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0979 0.1346
Brugia malayi ecdysteroid receptor 0.0043 0.0512 0.0633
Brugia malayi glutathione reductase 0.0053 0.0766 0.0947
Leishmania major trypanothione reductase 0.0053 0.0766 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0043 0.0512 0.0819
Plasmodium vivax glutathione reductase, putative 0.0053 0.0766 1
Schistosoma mansoni thyroid hormone receptor 0.0311 0.7273 1
Brugia malayi Heterochromatin protein 1 0.0078 0.14 0.173
Brugia malayi Pre-SET motif family protein 0.0034 0.0272 0.0336
Loa Loa (eye worm) hypothetical protein 0.0034 0.0294 0.047
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0979 0.1346
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0043 0.0512 0.0633
Brugia malayi nuclear receptor NHR-88 0.0043 0.0512 0.0633
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0043 0.0512 0.0512
Loa Loa (eye worm) RNA binding protein 0.0062 0.0979 0.1565
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0043 0.0512 0.0633
Brugia malayi Pre-SET motif family protein 0.0234 0.5322 0.6577
Brugia malayi RNA binding protein 0.0062 0.0979 0.121
Echinococcus multilocularis chromobox protein 1 0.0078 0.14 0.14
Schistosoma mansoni thyroid hormone receptor 0.0311 0.7273 1
Mycobacterium tuberculosis Probable reductase 0.0121 0.2482 0.8342
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0617 0.0553
Schistosoma mansoni chromobox protein 0.0078 0.14 0.1925
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0043 0.0512 0.0819
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0135 0.2823 1
Echinococcus multilocularis expressed protein 0.0419 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0512 0.0819
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0043 0.0512 0.0512
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0979 0.1346
Brugia malayi Nuclear hormone receptor-like 1 0.0283 0.6563 0.811
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0043 0.0512 0.0512
Loa Loa (eye worm) hypothetical protein 0.0043 0.0512 0.0819
Trypanosoma brucei trypanothione reductase 0.0053 0.0766 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0979 0.1565
Loa Loa (eye worm) hypothetical protein 0.0043 0.0512 0.0819
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0272 0.0272
Brugia malayi Nuclear hormone receptor-like 1 0.0263 0.6051 0.7477
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0043 0.0512 0.0512
Echinococcus granulosus chromobox protein 1 0.0078 0.14 0.14
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.0766 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0043 0.0512 0.0512
Loa Loa (eye worm) steroid hormone receptor 0.0043 0.0512 0.0819
Brugia malayi TAR-binding protein 0.0062 0.0979 0.121
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0043 0.0512 0.0704
Toxoplasma gondii thioredoxin reductase 0.0053 0.0766 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.0979 0.0979
Schistosoma mansoni retinoic acid receptor RXR 0.0043 0.0512 0.0704
Mycobacterium tuberculosis Probable dehydrogenase 0.0121 0.2482 0.8342
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0135 0.2823 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0311 0.7273 0.7273
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0043 0.0512 0.0704
Loa Loa (eye worm) hypothetical protein 0.0145 0.3095 0.4948
Trichomonas vaginalis set domain proteins, putative 0.0266 0.6136 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0043 0.0512 0.0633
Brugia malayi Steroid receptor seven-up type 2 0.0043 0.0512 0.0633
Echinococcus granulosus FTZ F1 alpha 0.0043 0.0512 0.0512
Loa Loa (eye worm) hypothetical protein 0.026 0.5989 0.9575
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0979 0.1565
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0043 0.0512 0.0512
Loa Loa (eye worm) hypothetical protein 0.0073 0.1258 0.2012
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0979 0.121
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0533 0.0545
Brugia malayi photoreceptor-specific nuclear receptor 0.0043 0.0512 0.0633
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0043 0.0512 0.0633
Brugia malayi steroid hormone receptor 0.0043 0.0512 0.0633
Onchocerca volvulus Protein ultraspiracle homolog 0.0043 0.0512 0.0373
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0125 0.2586 0.3556
Loa Loa (eye worm) hypothetical protein 0.0043 0.0512 0.0819
Mycobacterium tuberculosis Probable oxidoreductase 0.0135 0.2823 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0512 0.0819
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0263 0.6051 0.9673
Onchocerca volvulus 0.0046 0.0595 0.0516
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0272 0.0272
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0268 0.6187 0.6187
Plasmodium falciparum thioredoxin reductase 0.0053 0.0766 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) < -5.8 Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay ChEMBL. 17236765
Log Ki (functional) < 5.8 Antagonist activity at human EP1 expressed in CHOK1 cells receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay ChEMBL. 17236765

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

1 literature reference was collected for this gene.

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