Detailed information for compound 1595327

Basic information

Technical information
  • TDR Targets ID: 1595327
  • Name: N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonyl piperidine-4-carboxamide
  • MW: 424.554 | Formula: C21H32N2O5S
  • H donors: 1 H acceptors: 3 LogP: 3.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCC(CC1)C(=O)NC1CCCCCC1
  • InChi: 1S/C21H32N2O5S/c1-27-19-10-9-18(15-20(19)28-2)29(25,26)23-13-11-16(12-14-23)21(24)22-17-7-5-3-4-6-8-17/h9-10,15-17H,3-8,11-14H2,1-2H3,(H,22,24)
  • InChiKey: UFIFAEICLLLKRH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonyl-piperidine-4-carboxamide
  • N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonyl-4-piperidinecarboxamide
  • N-cycloheptyl-1-(3,4-dimethoxyphenyl)sulfonyl-isonipecotamide
  • ZINC00806903
  • 1-(3,4-Dimethoxy-benzenesulfonyl)-piperidine-4-carboxylic acid cycloheptylamide
  • BAS 07124884

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens epoxide hydrolase 2, cytoplasmic Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans epoxide hydrolase EphA Get druggable targets OG5_129061 All targets in OG5_129061
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) Get druggable targets OG5_129061 All targets in OG5_129061
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
Brugia malayi nuclear hormone receptor family member nhr-6 0.004 0.0188 0.0332
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0084 0.0571 0.0566
Brugia malayi nuclear receptor NHR-88 0.0084 0.0571 0.1008
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.004 0.0188 0.016
Trypanosoma cruzi DNA polymerase eta, putative 0.0049 0.027 0.0428
Schistosoma mansoni tar DNA-binding protein 0.007 0.0446 0.0418
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0029 0.0051
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0084 0.0571 0.0566
Loa Loa (eye worm) hypothetical protein 0.004 0.0188 0.0283
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.004 0.0188 0.0166
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0279 0.0251
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0085 0.0099
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.004 0.0188 0.0332
Brugia malayi Nuclear hormone receptor-like 1 0.0045 0.0229 0.0404
Brugia malayi Nuclear hormone receptor E75 0.004 0.0188 0.0332
Schistosoma mansoni coup transcription factor 0.0084 0.0571 0.0544
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0084 0.0571 0.0544
Loa Loa (eye worm) flap endonuclease-1 0.0029 0.0093 0.0113
Schistosoma mansoni tar DNA-binding protein 0.007 0.0446 0.0418
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0084 0.0571 0.1008
Loa Loa (eye worm) hypothetical protein 0.004 0.0188 0.0283
Brugia malayi Steroid receptor seven-up type 2 0.0084 0.0571 0.1008
Schistosoma mansoni tar DNA-binding protein 0.007 0.0446 0.0418
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0084 0.0571 0.0566
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0084 0.0571 0.0544
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0045 0.0229 0.0209
Loa Loa (eye worm) hypothetical protein 0.004 0.0188 0.0283
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0084 0.0571 0.1008
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0084 0.0571 0.0963
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0676 0.5662 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0085 0.0099
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0676 0.5662 0.5649
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0084 0.0571 0.1008
Echinococcus granulosus ecdysone induced protein 78C 0.0084 0.0571 0.0544
Echinococcus granulosus tar DNA binding protein 0.007 0.0446 0.0418
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0084 0.0571 0.1008
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0084 0.0571 0.0544
Echinococcus multilocularis ecdysone induced protein 78C 0.0084 0.0571 0.0566
Onchocerca volvulus 0.0084 0.0571 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.0446 0.0418
Echinococcus granulosus nuclear receptor 2DBD gamma 0.004 0.0188 0.016
Loa Loa (eye worm) hypothetical protein 0.004 0.0188 0.0283
Entamoeba histolytica hypothetical protein 0.004 0.0187 0.028
Echinococcus granulosus FTZ F1 alpha 0.0084 0.0571 0.0544
Echinococcus multilocularis flap endonuclease 1 0.0029 0.0093 0.0067
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0084 0.0571 0.0544
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0187 0.0165
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0045 0.0229 0.0201
Brugia malayi orphan nuclear receptor NR2E1 0.004 0.0188 0.0332
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0676 0.5662 0.5875
Loa Loa (eye worm) RNA binding protein 0.007 0.0446 0.074
Plasmodium vivax flap endonuclease 1, putative 0.0029 0.0093 1
Brugia malayi ImpB/MucB/SamB family protein 0.0049 0.027 0.0477
Loa Loa (eye worm) hypothetical protein 0.0084 0.0571 0.0963
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0085 0.0099
Loa Loa (eye worm) hypothetical protein 0.0084 0.0571 0.0963
Schistosoma mansoni flap endonuclease-1 0.0026 0.0069 0.004
Loa Loa (eye worm) hypothetical protein 0.004 0.0188 0.0283
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0084 0.0571 0.0963
Loa Loa (eye worm) hypothetical protein 0.0084 0.0571 0.0963
Brugia malayi hypothetical protein 0.004 0.0188 0.0332
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0676 0.5662 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0084 0.0571 1
Entamoeba histolytica hypothetical protein 0.004 0.0187 0.028
Plasmodium falciparum flap endonuclease 1 0.0029 0.0093 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0084 0.0571 0.0566
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0084 0.0571 0.1008
Loa Loa (eye worm) hypothetical protein 0.0084 0.0571 0.0963
Brugia malayi tailless protein 0.004 0.0188 0.0332
Loa Loa (eye worm) hypothetical protein 0.004 0.0188 0.0283
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0029 0.0093 0.0113
Echinococcus multilocularis transcription factor Dp 1 0.0391 0.3212 0.332
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0279 0.0493
Loa Loa (eye worm) hypothetical protein 0.0045 0.0229 0.0355
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0084 0.0571 0.1008
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0084 0.0571 0.0544
Schistosoma mansoni nuclear receptor 0.004 0.0188 0.016
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.004 0.0188 0.0166
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0084 0.0571 0.0963
Giardia lamblia Flap structure-specific endonuclease 0.0029 0.0093 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.0446 0.0418
Trichomonas vaginalis flap endonuclease-1, putative 0.0029 0.0093 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0084 0.0571 0.0544
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1136 0.9617 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0676 0.5662 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0571 0.0963
Schistosoma mansoni thyroid hormone receptor 0.0084 0.0571 0.0544
Brugia malayi ecdysteroid receptor 0.0084 0.0571 0.1008
Brugia malayi TAR-binding protein 0.007 0.0446 0.0787
Brugia malayi hypothetical protein 0.004 0.0187 0.033
Schistosoma mansoni hypothetical protein 0.0186 0.1451 0.1426
Brugia malayi Flap endonuclease-1 0.0029 0.0093 0.0163
Loa Loa (eye worm) hypothetical protein 0.004 0.0188 0.0283
Mycobacterium ulcerans epoxide hydrolase EphA 0.0197 0.1544 1
Brugia malayi RNA recognition motif domain containing protein 0.007 0.0446 0.0787
Entamoeba histolytica hypothetical protein 0.004 0.0187 0.028
Echinococcus granulosus flap endonuclease 1 0.0029 0.0093 0.0064
Loa Loa (eye worm) hypothetical protein 0.004 0.0188 0.0283
Loa Loa (eye worm) hypothetical protein 0.004 0.0188 0.0283
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0084 0.0571 0.0566
Echinococcus multilocularis nuclear receptor nhr 48 0.004 0.0188 0.0166
Onchocerca volvulus Bile acid receptor homolog 0.0084 0.0571 1
Leishmania major hypothetical protein, conserved 0.0028 0.0085 0.0099
Loa Loa (eye worm) hypothetical protein 0.004 0.0188 0.0283
Echinococcus multilocularis geminin 0.0186 0.1451 0.1483
Echinococcus granulosus Nuclear hormone receptor HR96 0.004 0.0188 0.016
Schistosoma mansoni nuclear hormone receptor 0.0084 0.0571 0.0544
Brugia malayi Nuclear hormone receptor E75 0.004 0.0188 0.0332
Schistosoma mansoni steroid hormone receptor ad4bp 0.0084 0.0571 0.0544
Loa Loa (eye worm) hypothetical protein 0.0045 0.0229 0.0355
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0279 0.0251
Leishmania major DNA polymerase eta, putative 0.0049 0.027 0.0428
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0084 0.0571 0.0963
Schistosoma mansoni hypothetical protein 0.0186 0.1451 0.1426
Brugia malayi nuclear receptor RXR 0.0045 0.0229 0.0404
Schistosoma mansoni retinoic acid receptor RXR 0.118 1 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0029 0.0093 0.0113
Trypanosoma brucei DNA polymerase eta, putative 0.0049 0.027 0.0428
Echinococcus multilocularis dna polymerase eta 0.0049 0.027 0.0252
Loa Loa (eye worm) nuclear receptor nhr-7B 0.004 0.0188 0.0283
Loa Loa (eye worm) hypothetical protein 0.0049 0.027 0.0428
Brugia malayi hypothetical protein 0.0045 0.0229 0.0404
Loa Loa (eye worm) hypothetical protein 0.004 0.0188 0.0283
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0279 0.0251
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0084 0.0571 0.0544
Brugia malayi nuclear receptor NHR-88 0.004 0.0188 0.0332
Loa Loa (eye worm) hypothetical protein 0.0084 0.0571 0.0963
Schistosoma mansoni DNA polymerase eta 0.0049 0.027 0.0242
Entamoeba histolytica hypothetical protein 0.004 0.0187 0.028
Schistosoma mansoni thyroid hormone receptor 0.0084 0.0571 0.0544
Echinococcus granulosus thyroid hormone receptor alpha 0.004 0.0188 0.016
Echinococcus multilocularis tar DNA binding protein 0.007 0.0446 0.0435
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0084 0.0571 0.1008
Brugia malayi photoreceptor-specific nuclear receptor 0.0084 0.0571 0.1008
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0084 0.0571 0.1008
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0084 0.0571 0.1008
Echinococcus multilocularis FTZ F1 alpha 0.0084 0.0571 0.0566
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0029 0.0093 0.1335
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0045 0.0229 0.0201
Loa Loa (eye worm) hypothetical protein 0.0045 0.0229 0.0355
Echinococcus multilocularis Nuclear hormone receptor HR96 0.004 0.0188 0.0166
Loa Loa (eye worm) nuclear hormone receptor 0.004 0.0188 0.0283
Brugia malayi nuclear receptor RXR 0.004 0.0188 0.0332
Echinococcus granulosus dna polymerase eta 0.0049 0.027 0.0242
Trypanosoma cruzi DNA polymerase eta, putative 0.0035 0.0144 0.0204
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0279 0.0445
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0045 0.0229 0.0355
Brugia malayi Nuclear hormone receptor-like 1 0.0045 0.0229 0.0404
Loa Loa (eye worm) hypothetical protein 0.004 0.0188 0.0283
Loa Loa (eye worm) hypothetical protein 0.0045 0.0229 0.0355
Brugia malayi Nuclear hormone receptor-like 1 0.0084 0.0571 0.1008
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0084 0.0571 0.0566
Echinococcus multilocularis thyroid hormone receptor alpha 0.0084 0.0571 0.0566
Brugia malayi nuclear hormone receptor 0.0084 0.0571 0.1008
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0045 0.0229 0.0201
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0084 0.0571 0.0544
Brugia malayi hypothetical protein 0.0028 0.0085 0.0149
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0084 0.0571 0.1008
Entamoeba histolytica Flap nuclease, putative 0.0029 0.0093 0.0113
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0279 0.0261
Loa Loa (eye worm) hypothetical protein 0.0084 0.0571 0.0963
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0035 0.0144 1
Schistosoma mansoni nuclear receptor nhr-48 0.004 0.0188 0.016
Brugia malayi hypothetical protein 0.0045 0.0229 0.0404
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0676 0.5662 0.5649
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0084 0.0571 0.0544
Loa Loa (eye worm) hypothetical protein 0.0084 0.0571 0.0963
Echinococcus granulosus geminin 0.0186 0.1451 0.1426
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0676 0.5662 1
Brugia malayi nuclear hormone receptor 0.004 0.0188 0.0332
Loa Loa (eye worm) hypothetical protein 0.0045 0.0229 0.0355
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0676 0.5662 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0084 0.0571 0.1008
Brugia malayi conserved hypotetical protein 0.004 0.0188 0.0332
Brugia malayi hypothetical protein 0.004 0.0188 0.0332
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0084 0.0571 0.1008
Schistosoma mansoni nuclear hormone receptor 0.004 0.0188 0.016
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0084 0.0571 0.0544
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.0446 0.074
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0279 0.0261
Schistosoma mansoni hypothetical protein 0.004 0.0187 0.0158
Brugia malayi ecdysone receptor 0.004 0.0188 0.0332
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0197 0.1544 1
Brugia malayi nuclear hormone receptor family member odr-7 0.004 0.0188 0.0332
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.004 0.0188 0.016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0084 0.0571 0.0963
Loa Loa (eye worm) nuclear receptor NHR-67 0.004 0.0188 0.0283
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0084 0.0571 0.0544
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0029 0.0093 0.0113
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0084 0.0571 0.0963
Loa Loa (eye worm) hypothetical protein 0.0028 0.0085 0.0099
Echinococcus granulosus Nuclear hormone receptor HR96 0.004 0.0188 0.016
Loa Loa (eye worm) hypothetical protein 0.004 0.0188 0.0283
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0084 0.0571 0.1008
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0676 0.5662 1
Brugia malayi steroid hormone receptor 0.0084 0.0571 0.1008
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.004 0.0188 0.016
Echinococcus granulosus transcription factor Dp 1 0.0391 0.3212 0.3193
Echinococcus multilocularis Nuclear hormone receptor HR96 0.004 0.0188 0.0166
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0676 0.5662 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0084 0.0571 0.0963
Echinococcus granulosus nuclear receptor nhr 48 0.004 0.0188 0.016
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0084 0.0571 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0279 0.0251
Schistosoma mansoni nuclear receptor 0.004 0.0188 0.016
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0084 0.0571 0.0544
Leishmania major DNA polymerase eta, putative 0.0035 0.0144 0.0204
Schistosoma mansoni RAR-like nuclear receptor 0.0084 0.0571 0.0544
Schistosoma mansoni nuclear hormone receptor 0.004 0.0188 0.016
Loa Loa (eye worm) steroid hormone receptor 0.0084 0.0571 0.0963
Schistosoma mansoni zinc finger protein 0.004 0.0188 0.016
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0187 0.0158
Loa Loa (eye worm) DR-78 0.004 0.0188 0.0283
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0187 0.0158
Brugia malayi nuclear receptor NHR-67 0.004 0.0188 0.0332
Brugia malayi RNA binding protein 0.007 0.0446 0.0787
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0279 0.0251
Loa Loa (eye worm) TAR-binding protein 0.007 0.0446 0.074

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 360 nM Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay ChEMBL. 22079754

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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