Detailed information for compound 1292704

Basic information

Technical information
  • TDR Targets ID: 1292704
  • Name: ethyl 1-[1-(3-chloro-4-ethoxyphenyl)sulfonylp iperidine-3-carbonyl]piperidine-4-carboxylate
  • MW: 487.009 | Formula: C22H31ClN2O6S
  • H donors: 0 H acceptors: 4 LogP: 2.7 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1CCCN(C1)S(=O)(=O)c1ccc(c(c1)Cl)OCC
  • InChi: 1S/C22H31ClN2O6S/c1-3-30-20-8-7-18(14-19(20)23)32(28,29)25-11-5-6-17(15-25)21(26)24-12-9-16(10-13-24)22(27)31-4-2/h7-8,14,16-17H,3-6,9-13,15H2,1-2H3
  • InChiKey: ZCTJQLGMQUVEFV-UHFFFAOYSA-N  

Network

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Synonyms

  • ethyl 1-[1-(3-chloro-4-ethoxy-phenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
  • 1-[[1-(3-chloro-4-ethoxyphenyl)sulfonyl-3-piperidinyl]-oxomethyl]-4-piperidinecarboxylic acid ethyl ester
  • 1-[1-(3-chloro-4-ethoxy-phenyl)sulfonylpiperidine-3-carbonyl]isonipecotic acid ethyl ester
  • ethyl 1-[1-(3-chloro-4-ethoxy-phenyl)sulfonylpiperidin-3-yl]carbonylpiperidine-4-carboxylate
  • ASN 13357509

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461

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
Brugia malayi MH2 domain containing protein 0.0506 0.5119 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.002 0.0099 0.0309
Brugia malayi Nuclear hormone receptor family member nhr-40 0.002 0.0099 0.0193
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0315 0.3145 0.6144
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.01 0.0919 0.0919
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0099 0.0099
Echinococcus granulosus Smad4 0.0035 0.0246 0.0769
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0099 0.0193
Schistosoma mansoni nuclear hormone receptor 0.002 0.0099 0.0309
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0099 0.0309
Loa Loa (eye worm) hypothetical protein 0.002 0.0099 0.0193
Schistosoma mansoni steroid hormone receptor ad4bp 0.002 0.0099 0.0309
Echinococcus multilocularis ecdysone induced protein 78C 0.002 0.0099 0.0099
Brugia malayi Nuclear hormone receptor family member nhr-31 0.002 0.0099 0.0193
Brugia malayi MH1 domain containing protein 0.0019 0.0086 0.0169
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.011 0.103 0.3225
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.01 0.0919 0.288
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0315 0.3145 0.6144
Schistosoma mansoni thyroid hormone receptor 0.002 0.0099 0.0309
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0099 0.0193
Brugia malayi Nuclear hormone receptor family member nhr-14 0.002 0.0099 0.0193
Echinococcus multilocularis smad 0.0035 0.0246 0.0246
Brugia malayi MH1 domain containing protein 0.0035 0.0246 0.048
Echinococcus multilocularis isocitrate dehydrogenase 0.0032 0.0218 0.0218
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.002 0.0099 0.0193
Brugia malayi Nuclear hormone receptor-like 1 0.002 0.0099 0.0193
Loa Loa (eye worm) MH2 domain-containing protein 0.0015 0.0049 0.0095
Schistosoma mansoni coup transcription factor 0.002 0.0099 0.0309
Brugia malayi steroid hormone receptor 0.002 0.0099 0.0193
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.01 0.0919 0.0919
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0032 0.0218 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0218 0.0218
Onchocerca volvulus Bile acid receptor homolog 0.002 0.0099 0.0284
Brugia malayi N-terminal motif family protein 0.0186 0.1814 0.3544
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.002 0.0099 0.0193
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.002 0.0099 0.0099
Loa Loa (eye worm) MH2 domain-containing protein 0.0035 0.0246 0.048
Schistosoma mansoni smad1 5 8 and 0.0035 0.0246 0.0769
Loa Loa (eye worm) nuclear factor I 0.0019 0.0086 0.0169
Schistosoma mansoni smad 0.0015 0.0049 0.0152
Echinococcus multilocularis Smad4 0.0035 0.0246 0.0246
Loa Loa (eye worm) MH2 domain-containing protein 0.0506 0.5119 1
Brugia malayi nuclear receptor NHR-88 0.002 0.0099 0.0193
Loa Loa (eye worm) latrophilin receptor protein 2 0.01 0.0919 0.1796
Echinococcus granulosus mothers against decapentaplegic 2 0.0015 0.0049 0.0152
Echinococcus granulosus tar DNA binding protein 0.032 0.3193 1
Schistosoma mansoni Smad4 0.0015 0.0049 0.0152
Brugia malayi Nuclear hormone receptor family member nhr-25 0.002 0.0099 0.0193
Brugia malayi Smad1 0.0035 0.0246 0.048
Brugia malayi MH2 domain containing protein 0.0035 0.0246 0.048
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0218 0.0218
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0218 0.0218
Brugia malayi Steroid receptor seven-up type 2 0.011 0.103 0.2012
Brugia malayi nuclear hormone receptor 0.002 0.0099 0.0193
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.002 0.0099 0.0309
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.002 0.0099 0.0193
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0099 0.0193
Loa Loa (eye worm) hypothetical protein 0.01 0.0919 0.1796
Loa Loa (eye worm) TAR-binding protein 0.032 0.3193 0.6238
Brugia malayi Calcitonin receptor-like protein seb-1 0.0315 0.3145 0.6144
Schistosoma mansoni hypothetical protein 0.01 0.0919 0.288
Schistosoma mansoni tar DNA-binding protein 0.032 0.3193 1
Brugia malayi MH1 domain containing protein 0.0019 0.0086 0.0169
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.002 0.0099 0.0193
Brugia malayi Latrophilin receptor protein 2 0.01 0.0919 0.1796
Onchocerca volvulus 0.002 0.0099 0.0284
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0032 0.0218 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.002 0.0099 0.0309
Brugia malayi mothers against decapentaplegic homolog 3 0.0015 0.0049 0.0095
Loa Loa (eye worm) hypothetical protein 0.0101 0.0931 0.1819
Loa Loa (eye worm) hypothetical protein 0.002 0.0099 0.0193
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.002 0.0099 0.0284
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.002 0.0099 0.0099
Echinococcus multilocularis mothers against decapentaplegic 6 0.0015 0.0049 0.0049
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.032 0.3193 0.6238
Brugia malayi Nuclear hormone receptor family member nhr-19 0.002 0.0099 0.0193
Brugia malayi isocitrate dehydrogenase 0.0032 0.0218 0.0426
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.0218 0.5
Schistosoma mansoni tar DNA-binding protein 0.032 0.3193 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0099 0.0193
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0035 0.0246 0.0769
Loa Loa (eye worm) Smad1 0.0035 0.0246 0.048
Brugia malayi latrophilin 2 splice variant baaae 0.0216 0.2115 0.4132
Loa Loa (eye worm) hypothetical protein 0.0019 0.0086 0.0169
Schistosoma mansoni hypothetical protein 0.0216 0.2115 0.6624
Echinococcus multilocularis FTZ F1 alpha 0.002 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0015 0.0049 0.0095
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0032 0.0218 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0186 0.1814 1
Brugia malayi RNA recognition motif domain containing protein 0.032 0.3193 0.6238
Schistosoma mansoni retinoic acid receptor RXR 0.002 0.0099 0.0309
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.002 0.0099 0.0099
Loa Loa (eye worm) isocitrate dehydrogenase 0.0032 0.0218 0.0426
Schistosoma mansoni smad 0.0035 0.0246 0.0769
Loa Loa (eye worm) MH1 domain-containing protein 0.0035 0.0246 0.048
Loa Loa (eye worm) nuclear hormone receptor 0.01 0.0919 0.1796
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.002 0.0099 0.0309
Brugia malayi Nuclear hormone receptor family member nhr-41 0.002 0.0099 0.0193
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0218 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.002 0.0099 0.0193
Schistosoma mansoni hypothetical protein 0.01 0.0919 0.288
Brugia malayi ecdysteroid receptor 0.002 0.0099 0.0193
Echinococcus granulosus mothers against decapentaplegic 6 0.0015 0.0049 0.0152
Echinococcus granulosus smad 0.0035 0.0246 0.0769
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0032 0.0218 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0015 0.0049 0.0095
Schistosoma mansoni RAR-like nuclear receptor 0.002 0.0099 0.0309
Loa Loa (eye worm) hypothetical protein 0.002 0.0099 0.0193
Echinococcus granulosus retinoic acid receptor rxr beta a 0.002 0.0099 0.0309
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.002 0.0099 0.0193
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0218 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.002 0.0099 0.0099
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.002 0.0099 0.0309
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.002 0.0099 0.0193
Schistosoma mansoni tar DNA-binding protein 0.032 0.3193 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.002 0.0099 0.0309
Schistosoma mansoni thyroid hormone receptor 0.002 0.0099 0.0309
Brugia malayi Nuclear hormone receptor family member nhr-1 0.002 0.0099 0.0193
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.011 0.103 0.103
Schistosoma mansoni smad1 5 8 and 0.0035 0.0246 0.0769
Echinococcus multilocularis tar DNA binding protein 0.032 0.3193 0.3193
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.01 0.0919 0.288
Brugia malayi RNA binding protein 0.032 0.3193 0.6238
Brugia malayi Isocitrate dehydrogenase 0.0032 0.0218 0.0426
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.002 0.0099 0.0099
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0032 0.0218 0.0683
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0032 0.0218 0.0683
Schistosoma mansoni Smad4 0.0035 0.0246 0.0769
Echinococcus multilocularis GPCR, family 2 0.01 0.0919 0.0919
Loa Loa (eye worm) steroid hormone receptor 0.002 0.0099 0.0193
Schistosoma mansoni hypothetical protein 0.01 0.0919 0.288
Echinococcus multilocularis mothers against decapentaplegic 5 0.0035 0.0246 0.0246
Schistosoma mansoni hypothetical protein 0.01 0.0919 0.288
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0035 0.0246 0.0246
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0032 0.0218 0.0218
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0218 0.5
Loa Loa (eye worm) RNA binding protein 0.032 0.3193 0.6238
Brugia malayi photoreceptor-specific nuclear receptor 0.0257 0.2544 0.497
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.0218 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.002 0.0099 0.0309
Loa Loa (eye worm) hypothetical protein 0.002 0.0099 0.0193
Schistosoma mansoni tar DNA-binding protein 0.032 0.3193 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.002 0.0099 0.0193
Loa Loa (eye worm) hypothetical protein 0.002 0.0099 0.0193
Echinococcus granulosus nuclear receptor 2DBD gamma 0.002 0.0099 0.0309
Echinococcus granulosus mothers against decapentaplegic 5 0.0035 0.0246 0.0769
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.01 0.0919 0.1796
Brugia malayi Nuclear hormone receptor family member nhr-49 0.002 0.0099 0.0193
Schistosoma mansoni Smad4 0.0015 0.0049 0.0152
Loa Loa (eye worm) hypothetical protein 0.0186 0.1814 0.3544
Loa Loa (eye worm) hypothetical protein 0.0216 0.2115 0.4132
Echinococcus multilocularis mothers against decapentaplegic 2 0.0015 0.0049 0.0049
Loa Loa (eye worm) hypothetical protein 0.0315 0.3145 0.6144
Loa Loa (eye worm) hypothetical protein 0.002 0.0099 0.0193
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0032 0.0218 0.5
Echinococcus granulosus GPCR family 2 0.01 0.0919 0.288
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.002 0.0099 0.0309
Brugia malayi MH1 domain containing protein 0.0035 0.0246 0.048
Echinococcus granulosus ecdysone induced protein 78C 0.002 0.0099 0.0309
Schistosoma mansoni tar DNA-binding protein 0.032 0.3193 1
Onchocerca volvulus Protein ultraspiracle homolog 0.002 0.0099 0.0284
Echinococcus granulosus FTZ F1 alpha 0.002 0.0099 0.0309
Loa Loa (eye worm) transcription factor SMAD2 0.0506 0.5119 1
Brugia malayi MH2 domain containing protein 0.0035 0.0246 0.048
Echinococcus granulosus TGF beta signal transducer SmadC 0.0035 0.0246 0.0769
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.002 0.0099 0.0193
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.002 0.0099 0.0309
Brugia malayi MH2 domain containing protein 0.0015 0.0049 0.0095
Schistosoma mansoni smad1 5 8 and 0.0035 0.0246 0.0769
Loa Loa (eye worm) hypothetical protein 0.0257 0.2544 0.497
Brugia malayi TAR-binding protein 0.032 0.3193 0.6238

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4467 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) 0.9196 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No 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) 29.0929 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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

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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