Detailed information for compound 649255

Basic information

Technical information
  • TDR Targets ID: 649255
  • Name: ethyl 4-[2-(benzoylamino)-3-(2-methoxyphenyl) prop-2-enoyl]piperazine-1-carboxylate
  • MW: 437.488 | Formula: C24H27N3O5
  • H donors: 1 H acceptors: 3 LogP: 2.87 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N1CCN(CC1)C(=O)/C(=C/c1ccccc1OC)/NC(=O)c1ccccc1
  • InChi: 1S/C24H27N3O5/c1-3-32-24(30)27-15-13-26(14-16-27)23(29)20(17-19-11-7-8-12-21(19)31-2)25-22(28)18-9-5-4-6-10-18/h4-12,17H,3,13-16H2,1-2H3,(H,25,28)/b20-17-
  • InChiKey: BXBRBXJDYUJLFT-JZJYNLBNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[(Z)-2-(benzoylamino)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
  • 4-[3-(2-methoxyphenyl)-1-oxo-2-[(oxo-phenylmethyl)amino]prop-2-enyl]-1-piperazinecarboxylic acid ethyl ester
  • 4-[(Z)-3-(2-methoxyphenyl)-1-oxo-2-[(oxo-phenylmethyl)amino]prop-2-enyl]-1-piperazinecarboxylic acid ethyl ester
  • 4-[(Z)-2-(benzoylamino)-3-(2-methoxyphenyl)acryloyl]piperazine-1-carboxylic acid ethyl ester
  • 4-[2-(benzoylamino)-3-(2-methoxyphenyl)acryloyl]piperazine-1-carboxylic acid ethyl ester
  • ethyl 4-[(Z)-3-(2-methoxyphenyl)-2-(phenylcarbonylamino)prop-2-enoyl]piperazine-1-carboxylate
  • ethyl 4-[3-(2-methoxyphenyl)-2-(phenylcarbonylamino)prop-2-enoyl]piperazine-1-carboxylate
  • SMR000193554
  • ethyl 4-[2-(benzoylamino)-3-(2-methoxyphenyl)acryloyl]-1-piperazinecarboxylate
  • STOCK1S-70773
  • MLS000571669

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No 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
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0081 0.0271 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.076 0.3633 0.3633
Brugia malayi Latrophilin receptor protein 2 0.0241 0.1063 0.1062
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0002 0.0002
Echinococcus multilocularis mothers against decapentaplegic 6 0.0062 0.0181 0.0483
Schistosoma mansoni smad 0.0139 0.0563 0.1514
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0236 0.1038 0.2798
Loa Loa (eye worm) MH1 domain-containing protein 0.0139 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.076 0.3633 0.3633
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0081 0.0271 0.0727
Schistosoma mansoni hypothetical protein 0.0164 0.0684 0.1843
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0081 0.0271 0.0727
Schistosoma mansoni transcription factor LCR-F1 0.0244 0.1081 0.2916
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0236 0.1038 0.5
Echinococcus multilocularis mothers against decapentaplegic 2 0.0062 0.0181 0.0483
Echinococcus multilocularis mothers against decapentaplegic 5 0.0139 0.0563 0.1514
Loa Loa (eye worm) RNA binding protein 0.0774 0.3703 0.3703
Echinococcus multilocularis GPCR, family 2 0.0241 0.1063 0.2865
Entamoeba histolytica hypothetical protein 0.0244 0.1081 0.5
Echinococcus granulosus smad 0.0139 0.0563 0.1514
Brugia malayi Isocitrate dehydrogenase 0.0081 0.0271 0.027
Entamoeba histolytica hypothetical protein 0.0244 0.1081 0.5
Echinococcus multilocularis smad 0.0139 0.0563 0.1514
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0002 0.0002
Brugia malayi TAR-binding protein 0.0774 0.3703 0.3702
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0318 0.0852
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0081 0.0271 0.2608
Echinococcus granulosus GPCR family 2 0.0241 0.1063 0.2865
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0241 0.1063 0.2865
Schistosoma mansoni Smad4 0.0062 0.0181 0.0483
Toxoplasma gondii hypothetical protein 0.0081 0.0274 0.2633
Schistosoma mansoni Smad4 0.0139 0.0563 0.1514
Loa Loa (eye worm) MH1 domain-containing protein 0.0062 0.0181 0.0181
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.0274 0.2633
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0241 0.1063 0.1062
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0236 0.1038 0.2798
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0318 0.0852
Schistosoma mansoni hypothetical protein 0.0164 0.0684 0.1843
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0318 0.0852
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0244 0.1081 0.2916
Schistosoma mansoni smad1 5 8 and 0.0139 0.0563 0.1514
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0081 0.0271 0.0727
Brugia malayi hypothetical protein 0.0244 0.1081 0.108
Brugia malayi MH1 domain containing protein 0.0077 0.0254 0.0253
Echinococcus granulosus peptidase Clp S14 family 0.0154 0.0636 0.1713
Echinococcus granulosus mothers against decapentaplegic 5 0.0139 0.0563 0.1514
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0081 0.0271 0.0727
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0139 0.0563 0.1514
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0241 0.1063 0.2865
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0236 0.1038 0.5
Echinococcus granulosus mothers against decapentaplegic 6 0.0062 0.0181 0.0483
Schistosoma mansoni tar DNA-binding protein 0.0774 0.3703 1
Schistosoma mansoni smad 0.0062 0.0181 0.0483
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0081 0.0271 0.2608
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0236 0.1038 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0002 0.0002
Brugia malayi MH2 domain containing protein 0.0139 0.0563 0.0562
Loa Loa (eye worm) latrophilin receptor protein 2 0.0241 0.1063 0.1063
Schistosoma mansoni hypothetical protein 0.0244 0.1081 0.2916
Brugia malayi MH1 domain containing protein 0.0077 0.0254 0.0253
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0241 0.1063 0.2865
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.0563 0.0563
Echinococcus granulosus tar DNA binding protein 0.0774 0.3703 1
Brugia malayi RNA binding protein 0.0774 0.3703 0.3702
Brugia malayi MH1 domain containing protein 0.0139 0.0563 0.0562
Loa Loa (eye worm) Smad1 0.0139 0.0563 0.0563
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0154 0.0636 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0241 0.1063 0.2865
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0236 0.1038 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0236 0.1038 1
Echinococcus granulosus geminin 0.0164 0.0684 0.1843
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0318 0.0852
Loa Loa (eye worm) hypothetical protein 0.0062 0.0181 0.0181
Schistosoma mansoni hypothetical protein 0.0241 0.1063 0.2865
Schistosoma mansoni tar DNA-binding protein 0.0774 0.3703 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0244 0.1081 0.2916
Entamoeba histolytica hypothetical protein 0.0244 0.1081 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0081 0.0271 0.0727
Schistosoma mansoni tar DNA-binding protein 0.0774 0.3703 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.1063 0.1063
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0236 0.1038 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.0318 0.0318
Loa Loa (eye worm) isocitrate dehydrogenase 0.0081 0.0271 0.0271
Brugia malayi intermediate filament protein 0.0026 0.0002 0.0001
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0062 0.0181 1
Schistosoma mansoni hypothetical protein 0.052 0.2443 0.6596
Loa Loa (eye worm) hypothetical protein 0.052 0.2443 0.2443
Schistosoma mansoni smad1 5 8 and 0.0139 0.0563 0.1514
Loa Loa (eye worm) hypothetical protein 0.0026 0.0001 0.0001
Loa Loa (eye worm) MH2 domain-containing protein 0.2047 1 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0236 0.1038 1
Echinococcus granulosus Smad4 0.0139 0.0563 0.1514
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0081 0.0271 0.0727
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0318 0.0852
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0081 0.0271 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0774 0.3703 0.3703
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0236 0.1038 1
Schistosoma mansoni Smad4 0.0062 0.0181 0.0483
Loa Loa (eye worm) nuclear factor I 0.0077 0.0254 0.0254
Loa Loa (eye worm) transcription factor SMAD2 0.2047 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0081 0.0271 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.0318 0.0317
Brugia malayi latrophilin 2 splice variant baaae 0.052 0.2443 0.2443
Toxoplasma gondii isocitrate dehydrogenase 0.0081 0.0271 0.2608
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0236 0.1038 1
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0002 0.0001
Brugia malayi MH2 domain containing protein 0.0062 0.0181 0.018
Echinococcus multilocularis geminin 0.0164 0.0684 0.1843
Echinococcus multilocularis Smad4 0.0139 0.0563 0.1514
Brugia malayi mothers against decapentaplegic homolog 3 0.0062 0.0181 0.018
Echinococcus multilocularis tar DNA binding protein 0.0774 0.3703 1
Loa Loa (eye worm) TAR-binding protein 0.0774 0.3703 0.3703
Echinococcus granulosus TGF beta signal transducer SmadC 0.0139 0.0563 0.1514
Schistosoma mansoni hypothetical protein 0.0241 0.1063 0.2865
Schistosoma mansoni peptidase Clp (S14 family) 0.0236 0.1038 0.2798
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0274 0.2633
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0081 0.0271 1
Schistosoma mansoni tar DNA-binding protein 0.0774 0.3703 1
Schistosoma mansoni smad1 5 8 and 0.0139 0.0563 0.1514
Loa Loa (eye worm) hypothetical protein 0.0236 0.1038 0.1038
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0081 0.0271 0.0727
Brugia malayi RNA recognition motif domain containing protein 0.0774 0.3703 0.3702
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0318 0.0852
Entamoeba histolytica hypothetical protein 0.0244 0.1081 0.5
Schistosoma mansoni hypothetical protein 0.0241 0.1063 0.2865
Brugia malayi Probable ClpP-like protease 0.0236 0.1038 0.1037
Echinococcus granulosus mothers against decapentaplegic 2 0.0062 0.0181 0.0483
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0139 0.0563 0.1514
Brugia malayi Smad1 0.0139 0.0563 0.0562
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0081 0.0271 1
Brugia malayi MH2 domain containing protein 0.0139 0.0563 0.0562
Brugia malayi isocitrate dehydrogenase 0.0081 0.0271 0.027
Brugia malayi MH1 domain containing protein 0.0139 0.0563 0.0562
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0236 0.1038 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.076 0.3633 0.3633
Loa Loa (eye worm) MH2 domain-containing protein 0.0062 0.0181 0.0181
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0154 0.0636 0.4744
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.076 0.3633 0.3633
Schistosoma mansoni tar DNA-binding protein 0.0774 0.3703 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0154 0.0636 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0236 0.1038 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.0254 0.0254
Schistosoma mansoni hypothetical protein 0.0241 0.1063 0.2865
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0318 0.0852
Toxoplasma gondii isocitrate dehydrogenase 0.0081 0.0271 0.2608
Echinococcus multilocularis peptidase Clp (S14 family) 0.0154 0.0636 0.1713

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1458 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 6.5104 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 10.4179 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) 13.1154 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) 39.8107 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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