Detailed information for compound 113626

Basic information

Technical information
  • TDR Targets ID: 113626
  • Name: [1-cycloheptyl-5-(4-methylsulfonylphenyl)pyra zol-3-yl]methyl nitrate
  • MW: 393.457 | Formula: C18H23N3O5S
  • H donors: 0 H acceptors: 5 LogP: 3.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)OCc1nn(c(c1)c1ccc(cc1)S(=O)(=O)C)C1CCCCCC1
  • InChi: 1S/C18H23N3O5S/c1-27(24,25)17-10-8-14(9-11-17)18-12-15(13-26-21(22)23)19-20(18)16-6-4-2-3-5-7-16/h8-12,16H,2-7,13H2,1H3
  • InChiKey: TWXCMQHEGUIRAL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • nitric acid [1-cycloheptyl-5-(4-methylsulfonylphenyl)-3-pyrazolyl]methyl ester
  • nitric acid [1-cycloheptyl-5-(4-mesylphenyl)pyrazol-3-yl]methyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0017 0.0024
Brugia malayi steroid hormone receptor 0.0012 0.0017 0.0024
Brugia malayi Thioredoxin reductase 0.0044 0.0267 0.1416
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0016 0.0129
Plasmodium falciparum glutathione reductase 0.0044 0.0267 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0153 0.4894
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0201 0.1641
Brugia malayi nuclear receptor NHR-88 0.0012 0.0017 0.0024
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0017 0.0138
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0017 0.0138
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0201 0.1641
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0017 0.0006
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.0028 0.0227
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0016 0.0129
Echinococcus granulosus thioredoxin glutathione reductase 0.0045 0.0272 0.2221
Echinococcus multilocularis thioredoxin glutathione reductase 0.0045 0.0272 0.2221
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.0939 0.716 1
Brugia malayi CXXC zinc finger family protein 0.0034 0.0185 0.0959
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0017 0.0138
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0015 0.0044 0.036
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0017 0.0138
Loa Loa (eye worm) hypothetical protein 0.0016 0.0047 0.0171
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1308 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0017 0.0138
Loa Loa (eye worm) hypothetical protein 0.0012 0.0017 0.0006
Brugia malayi nuclear hormone receptor 0.0012 0.0017 0.0024
Brugia malayi hypothetical protein 0.0019 0.0073 0.0334
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0153 0.0553
Onchocerca volvulus 0.0034 0.0185 0.0819
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0369 0.2766 0.2734
Onchocerca volvulus 0.0036 0.0201 0.0896
Schistosoma mansoni hypothetical protein 0.0016 0.0047 0.038
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0187 0.0969
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0017 0.0024
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0017 0.0138
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0017 0.0024
Schistosoma mansoni hypothetical protein 0.0034 0.0187 0.1526
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0017 0.0024
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0017 0.0138
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1308 1 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0047 0.0189
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0017 0.0006
Brugia malayi Pre-SET motif family protein 0.0036 0.0201 0.1047
Toxoplasma gondii histone lysine methyltransferase SET1 0.0065 0.0427 0.1541
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0015 0.0044 0.0158
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0017 0.0006
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0017 0.0024
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0017 0.0138
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0185 0.1514
Loa Loa (eye worm) hypothetical protein 0.0012 0.0017 0.0006
Schistosoma mansoni coup transcription factor 0.0012 0.0017 0.0138
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0017 0.0024
Plasmodium vivax thioredoxin reductase, putative 0.0044 0.0267 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0017 0.0024
Brugia malayi hypothetical protein 0.003 0.0153 0.0782
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0017 0.0024
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0101 0.0704 0.0928
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.0939 0.716 1
Schistosoma mansoni hypothetical protein 0.0013 0.0028 0.0227
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0 0.5
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0015 0.0044 0.0175
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0244 0.1809 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0017 0.0024
Plasmodium falciparum thioredoxin reductase 0.0044 0.0267 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0047 0.038
Brugia malayi F/Y-rich N-terminus family protein 0.0012 0.0015 0.0012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0017 0.0006
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0153 0.4894
Trichomonas vaginalis set domain proteins, putative 0.0278 0.2068 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0153 0.4894
Loa Loa (eye worm) hypothetical protein 0.003 0.0153 0.0766
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0369 0.2766 1
Onchocerca volvulus 0.0278 0.2068 1
Toxoplasma gondii thioredoxin reductase 0.0044 0.0267 0.0964
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0307 0.1641
Mycobacterium tuberculosis Probable reductase 0.0101 0.0704 0.0928
Schistosoma mansoni cpg binding protein 0.0036 0.02 0.1632
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0369 0.2766 0.2734
Loa Loa (eye worm) thioredoxin reductase 0.0044 0.0267 0.1401
Trichomonas vaginalis glutathione reductase, putative 0.0015 0.0044 0.0213
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0017 0.0138
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0201 0.1641
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0112 0.0791 0.105
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0201 0.1641
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0073 0.0485 0.3968
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.0028 0.0227
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0112 0.0791 0.0135
Loa Loa (eye worm) hypothetical protein 0.0012 0.0017 0.0006
Leishmania major hypothetical protein, conserved 0.003 0.0153 0.4894
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0017 0.0138
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0017 0.0138
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0017 0.0024
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0017 0.0138
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0017 0.0138
Loa Loa (eye worm) glutathione reductase 0.0044 0.0267 0.1401
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0201 0.1641
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0017 0.0006
Schistosoma mansoni cpg binding protein 0.0034 0.0185 0.1511
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0017 0.0138
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0017 0.0024
Schistosoma mansoni hypothetical protein 0.0168 0.1223 1
Echinococcus granulosus geminin 0.0168 0.1223 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0047 0.038
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0017 0.0138
Trichomonas vaginalis mercuric reductase, putative 0.0015 0.0044 0.0213
Plasmodium vivax glutathione reductase, putative 0.0044 0.0267 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0015 0.0044 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0153 0.4894
Brugia malayi ecdysteroid receptor 0.0012 0.0017 0.0024
Toxoplasma gondii NADPH-glutathione reductase 0.0015 0.0044 0.0158
Plasmodium vivax SET domain protein, putative 0.0036 0.0201 0.7027
Loa Loa (eye worm) hypothetical protein 0.005 0.0307 0.1626
Echinococcus granulosus cpg binding protein 0.0036 0.02 0.1632
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0017 0.0138
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0017 0.0138
Loa Loa (eye worm) hypothetical protein 0.0012 0.0017 0.0006
Echinococcus granulosus GPCR family 2 0.0016 0.0047 0.038
Echinococcus multilocularis GPCR, family 2 0.0016 0.0047 0.038
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0044 0.0267 0.0313
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0047 0.0189
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0017 0.0138
Loa Loa (eye worm) hypothetical protein 0.0012 0.0017 0.0006
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0017 0.0024
Leishmania major trypanothione reductase 0.0044 0.0267 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0201 0.1641
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0017 0.0024
Trichomonas vaginalis MYB, putative 0.001 0 0.0002
Schistosoma mansoni hypothetical protein 0.0016 0.0047 0.038
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0017 0.0006
Loa Loa (eye worm) hypothetical protein 0.0034 0.0187 0.0952
Loa Loa (eye worm) hypothetical protein 0.0012 0.0017 0.0006
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0017 0.0138
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0112 0.0791 0.105
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0017 0.0024
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0307 0.1626
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0369 0.2766 0.3193
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.001 0 0.5
Schistosoma mansoni hypothetical protein 0.0168 0.1223 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0017 0.0138
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0017 0.0138
Brugia malayi glutathione reductase 0.0044 0.0267 0.1416
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0017 0.0138
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.0185 0.0943
Loa Loa (eye worm) hypothetical protein 0.0012 0.0017 0.0006
Mycobacterium tuberculosis Probable dehydrogenase 0.0101 0.0704 0.0928
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0101 0.0704 0.0928
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0017 0.0006
Schistosoma mansoni hypothetical protein 0.0016 0.0047 0.038
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0017 0.0138
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0017 0.0006
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0307 0.1641
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0201 0.1641
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0017 0.0138
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0017 0.0138
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0015 0.0044 0.036
Loa Loa (eye worm) hypothetical protein 0.0012 0.0017 0.0006
Schistosoma mansoni cpg binding protein 0.0036 0.02 0.1632
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0 0.0002
Trypanosoma brucei trypanothione reductase 0.0044 0.0267 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0201 0.0725
Brugia malayi Pre-SET motif family protein 0.0244 0.1809 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0017 0.0138
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0153 0.4894
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0101 0.0704 0.0928
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0017 0.0024
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0 0.0002
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0101 0.0704 0.0928
Loa Loa (eye worm) hypothetical protein 0.0036 0.0201 0.1031
Echinococcus multilocularis cpg binding protein 0.0036 0.02 0.1632
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0017 0.0138
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0017 0.0138
Schistosoma mansoni hypothetical protein 0.0016 0.0047 0.038
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0153 0.4894
Mycobacterium tuberculosis Probable oxidoreductase 0.0112 0.0791 0.105
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1308 1 1
Echinococcus multilocularis geminin 0.0168 0.1223 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0047 0.038
Trypanosoma cruzi trypanothione reductase, putative 0.0044 0.0267 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0047 0.0171
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0017 0.0024
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0017 0.0138
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0017 0.0138
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0015 0.0044 0.036
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0047 0.038

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 35 % Percentage inhibition of prostaglandin G/H synthase 1 in human whole blood (HWB) at a concentration of 100 um ChEMBL. 15084117
Inhibition (binding) = 35 % Percentage inhibition of prostaglandin G/H synthase 1 in human whole blood (HWB) at a concentration of 100 um ChEMBL. 15084117
Inhibition (binding) = 60 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 1 um ChEMBL. 15084117
Inhibition (binding) = 60 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 1 um ChEMBL. 15084117
Inhibition (binding) = 90 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 10 um ChEMBL. 15084117
Inhibition (binding) = 90 % Evaluation for percent inhibition of prostaglandin G/H synthase 2 in human whole blood (HWB) at a concentration of 10 um ChEMBL. 15084117

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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