Detailed information for compound 1543937

Basic information

Technical information
  • TDR Targets ID: 1543937
  • Name: ethyl 4-[4-[2-(3,4,5-trimethoxyphenyl)acetyl] piperazin-1-yl]sulfonylbenzoate
  • MW: 506.569 | Formula: C24H30N2O8S
  • H donors: 0 H acceptors: 4 LogP: 2.07 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)Cc1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C24H30N2O8S/c1-5-34-24(28)18-6-8-19(9-7-18)35(29,30)26-12-10-25(11-13-26)22(27)16-17-14-20(31-2)23(33-4)21(15-17)32-3/h6-9,14-15H,5,10-13,16H2,1-4H3
  • InChiKey: ALYDPTSJAQCYGA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[4-[1-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1-piperazinyl]sulfonyl]benzoic acid ethyl ester
  • 4-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]sulfonylbenzoic acid ethyl ester
  • ethyl 4-[4-[2-(3,4,5-trimethoxyphenyl)ethanoyl]piperazin-1-yl]sulfonylbenzoate
  • T5524589

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 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) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0258 0.0258
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0241 0.0116
Schistosoma mansoni tar DNA-binding protein 0.0317 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0258 0.0133
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0013 0.0127 0.0127
Brugia malayi Calcium binding EGF domain containing protein 0.0013 0.0127 0.0127
Schistosoma mansoni smad1 5 8 and 0.0017 0.0241 0.0116
Echinococcus granulosus GPCR family 2 0.0017 0.0258 0.0133
Loa Loa (eye worm) hypothetical protein 0.0013 0.0127 0.0127
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0013 0.0127 0.0127
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0013 0.0127 0.0127
Schistosoma mansoni Smad4 0.0017 0.0241 0.0116
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0241 0.0241
Loa Loa (eye worm) RNA binding protein 0.0317 1 1
Schistosoma mansoni tar DNA-binding protein 0.0317 1 1
Schistosoma mansoni hypothetical protein 0.0017 0.0258 0.0133
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0258 0.0133
Brugia malayi MH2 domain containing protein 0.0017 0.0241 0.0241
Echinococcus granulosus smad 0.0017 0.0241 0.0116
Schistosoma mansoni smad 0.0017 0.0241 0.0116
Loa Loa (eye worm) hypothetical protein 0.0017 0.0258 0.0258
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.146 0.146
Schistosoma mansoni smad1 5 8 and 0.0017 0.0241 0.0116
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0317 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.146 0.146
Echinococcus multilocularis smad 0.0017 0.0241 0.0116
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0241 0.0241
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0013 0.0127 0.0127
Loa Loa (eye worm) transcription factor SMAD2 0.0244 0.7631 0.7631
Brugia malayi MH1 domain containing protein 0.0017 0.0241 0.0241
Brugia malayi Fibulin-1 precursor 0.0013 0.0127 0.0127
Echinococcus multilocularis Smad4 0.0017 0.0241 0.0116
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0186 0.5748 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0241 0.0116
Echinococcus granulosus tar DNA binding protein 0.0317 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.146 0.146
Schistosoma mansoni tar DNA-binding protein 0.0317 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0904 0.0904
Schistosoma mansoni smad1 5 8 and 0.0017 0.0241 0.0116
Schistosoma mansoni hypothetical protein 0.0037 0.0904 0.0787
Brugia malayi MH1 domain containing protein 0.0017 0.0241 0.0241
Schistosoma mansoni hypothetical protein 0.0017 0.0258 0.0133
Brugia malayi RNA recognition motif domain containing protein 0.0317 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0258 0.0258
Loa Loa (eye worm) hypothetical protein 0.0013 0.0127 0.0127
Loa Loa (eye worm) MH2 domain-containing protein 0.0244 0.7631 0.7631
Schistosoma mansoni hypothetical protein 0.0017 0.0258 0.0133
Schistosoma mansoni tar DNA-binding protein 0.0317 1 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.5748 0.5748
Brugia malayi MH2 domain containing protein 0.0244 0.7631 0.7631
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0241 0.0116
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.146 0.146
Loa Loa (eye worm) hypothetical protein 0.0013 0.0127 0.0127
Toxoplasma gondii calcium binding egf domain-containing protein 0.0013 0.0127 0.5
Brugia malayi TAR-binding protein 0.0317 1 1
Echinococcus multilocularis tar DNA binding protein 0.0317 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0127 0.0127
Toxoplasma gondii calcium binding egf domain-containing protein 0.0013 0.0127 0.5
Echinococcus granulosus Smad4 0.0017 0.0241 0.0116
Loa Loa (eye worm) Smad1 0.0017 0.0241 0.0241
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0241 0.0116
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0904 0.0904
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0258 0.0133
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0258 0.0258
Brugia malayi N-terminal motif family protein 0.0186 0.5748 0.5748
Loa Loa (eye worm) TAR-binding protein 0.0317 1 1
Schistosoma mansoni tar DNA-binding protein 0.0317 1 1
Schistosoma mansoni hypothetical protein 0.0017 0.0258 0.0133
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0258 0.0133
Brugia malayi MH2 domain containing protein 0.0017 0.0241 0.0241
Echinococcus multilocularis GPCR, family 2 0.0017 0.0258 0.0133
Loa Loa (eye worm) hypothetical protein 0.0013 0.0127 0.0127
Brugia malayi Smad1 0.0017 0.0241 0.0241
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0241 0.0116

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.3753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 15.8489 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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