Detailed information for compound 1314021

Basic information

Technical information
  • TDR Targets ID: 1314021
  • Name: ethyl 4-[2-[(4-methoxyphenyl)sulfonyl-(phenyl methyl)amino]benzoyl]piperazine-1-carboxylate
  • MW: 537.627 | Formula: C28H31N3O6S
  • H donors: 0 H acceptors: 4 LogP: 3.59 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccccc1N(S(=O)(=O)c1ccc(cc1)OC)Cc1ccccc1
  • InChi: 1S/C28H31N3O6S/c1-3-37-28(33)30-19-17-29(18-20-30)27(32)25-11-7-8-12-26(25)31(21-22-9-5-4-6-10-22)38(34,35)24-15-13-23(36-2)14-16-24/h4-16H,3,17-21H2,1-2H3
  • InChiKey: VGFZDDIEIWDAKQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[2-[(4-methoxyphenyl)sulfonyl-(phenylmethyl)amino]phenyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester
  • 4-[2-[benzyl-(4-methoxyphenyl)sulfonyl-amino]benzoyl]piperazine-1-carboxylic acid ethyl ester
  • ethyl 4-[2-[(4-methoxyphenyl)sulfonyl-(phenylmethyl)amino]phenyl]carbonylpiperazine-1-carboxylate
  • MLS000621543
  • SMR000299701
  • ethyl 4-(2-{benzyl[(4-methoxyphenyl)sulfonyl]amino}benzoyl)-1-piperazinecarboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0512 0.2436
Echinococcus multilocularis GPCR, family 2 0.0019 0.0279 0.0215
Schistosoma mansoni hypothetical protein 0.0014 0.0168 0.0104
Echinococcus multilocularis Smad4 0.001 0.009 0.0025
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.009 0.0316
Schistosoma mansoni hypothetical protein 0.0019 0.0279 0.0215
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0279 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.0599 0.0537
Loa Loa (eye worm) hypothetical protein 0.003 0.0512 0.1802
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.009 0.0025
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.284 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0279 0.0216
Schistosoma mansoni cpg binding protein 0.0037 0.0639 0.0578
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0279 0.0981
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1121 0.3948
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0512 1
Brugia malayi MH1 domain containing protein 0.001 0.009 0.0316
Brugia malayi MH1 domain containing protein 0.001 0.009 0.0316
Schistosoma mansoni hypothetical protein 0.0205 0.4078 0.4039
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1234 1
Schistosoma mansoni smad1 5 8 and 0.001 0.009 0.0025
Trichomonas vaginalis helicase, putative 0.0008 0.005 0.5
Loa Loa (eye worm) Smad1 0.001 0.009 0.0316
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.005 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0279 0.0215
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0279 0.0216
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0279 0.0215
Schistosoma mansoni hypothetical protein 0.0041 0.0731 0.067
Loa Loa (eye worm) hypothetical protein 0.006 0.1121 0.3948
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0279 0.0216
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.005 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0599 0.2108
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.009 0.0316
Schistosoma mansoni hypothetical protein 0.0019 0.0279 0.0215
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0279 0.0984
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.284 1
Echinococcus granulosus GPCR family 2 0.0019 0.0279 0.0215
Brugia malayi MH2 domain containing protein 0.001 0.009 0.0316
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.005 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.009 0.0025
Loa Loa (eye worm) hypothetical protein 0.0041 0.0731 0.2575
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0279 0.0981
Echinococcus granulosus geminin 0.0205 0.4078 0.4039
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0512 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1121 0.3948
Onchocerca volvulus 0.0035 0.0599 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.005 0.5
Brugia malayi MH2 domain containing protein 0.001 0.009 0.0316
Brugia malayi MH2 domain containing protein 0.0144 0.284 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0512 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0279 0.0981
Brugia malayi CXXC zinc finger family protein 0.0035 0.0599 0.2108
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0512 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.009 0.0025
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.005 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.0639 0.0578
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.005 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0731 0.2575
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.005 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0279 0.0216
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0108 0.0382
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.005 0.5
Echinococcus granulosus Smad4 0.001 0.009 0.0025
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0168 0.0104
Brugia malayi Smad1 0.001 0.009 0.0316
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.005 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.0639 0.0578
Brugia malayi hypothetical protein 0.003 0.0512 0.1802
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.005 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0279 0.0216
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0279 0.0215
Brugia malayi isocitrate dehydrogenase 0.0019 0.0279 0.0984
Echinococcus granulosus cpg binding protein 0.0037 0.0639 0.0578
Schistosoma mansoni hypothetical protein 0.0019 0.0279 0.0215
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.009 0.0025
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.005 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.4078 0.4039
Brugia malayi hypothetical protein 0.002 0.0291 0.1025
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.005 0.5
Echinococcus multilocularis smad 0.001 0.009 0.0025
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0279 0.0216
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0279 0.0984
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.005 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0512 1
Schistosoma mansoni smad1 5 8 and 0.001 0.009 0.0025
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1121 0.3948
Echinococcus multilocularis geminin 0.0205 0.4078 0.4039
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0279 0.0215
Loa Loa (eye worm) hypothetical protein 0.0019 0.0279 0.0981
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0106 0.0372
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0512 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.005 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.005 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0279 0.0215
Schistosoma mansoni smad1 5 8 and 0.001 0.009 0.0025
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0108 0.0044
Schistosoma mansoni Smad4 0.001 0.009 0.0025
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.005 0.5
Echinococcus granulosus smad 0.001 0.009 0.0025
Schistosoma mansoni smad 0.001 0.009 0.0025
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0168 0.0104
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.009 0.0025
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0108 0.0044
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0279 0.0216
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0512 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.005 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1395 0.1338

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8526 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) 3.2643 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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) 12.9953 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.3714 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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