Detailed information for compound 1550016

Basic information

Technical information
  • TDR Targets ID: 1550016
  • Name: N-cyclohexyl-N-methyl-1-(2-nitrophenyl)sulfon ylpiperidine-4-carboxamide
  • MW: 409.5 | Formula: C19H27N3O5S
  • H donors: 0 H acceptors: 5 LogP: 2.66 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C1CCCCC1)C)C1CCN(CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
  • InChi: 1S/C19H27N3O5S/c1-20(16-7-3-2-4-8-16)19(23)15-11-13-21(14-12-15)28(26,27)18-10-6-5-9-17(18)22(24)25/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3
  • InChiKey: RWLHZQIUNKSOBM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cyclohexyl-N-methyl-1-(2-nitrophenyl)sulfonyl-piperidine-4-carboxamide
  • N-cyclohexyl-N-methyl-1-(2-nitrophenyl)sulfonyl-4-piperidinecarboxamide
  • N-cyclohexyl-N-methyl-1-(2-nitrophenyl)sulfonyl-isonipecotamide
  • ZINC01463583
  • Oprea1_788469
  • T0503-1967

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Species Potential target Known druggable target Length Alignment span Identity
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
Leishmania major heat shock protein 83-1 0.1062 1 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0908 0.85 1
Trypanosoma cruzi heat shock protein 85, putative 0.1062 1 1
Trypanosoma brucei DNA topoisomerase ii 0.019 0.15 0.15
Plasmodium vivax endoplasmin, putative 0.1062 1 1
Leishmania major heat shock protein 83-1 0.1062 1 1
Plasmodium falciparum heat shock protein 90, putative 0.0937 0.878 0.878
Treponema pallidum heat shock protein 90 0.0908 0.85 1
Echinococcus multilocularis heat shock protein 90 0.1062 1 1
Schistosoma mansoni heat shock protein 0.1062 1 1
Leishmania major heat shock protein 83-1 0.1062 1 1
Schistosoma mansoni heat shock protein 0.1062 1 1
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.019 0.15 0.15
Plasmodium vivax heat shock protein 90, putative 0.0973 0.9136 0.9136
Toxoplasma gondii heat shock protein HSP90 0.1062 1 1
Schistosoma mansoni DNA topoisomerase II 0.019 0.15 0.15
Leishmania major DNA topoisomerase ii 0.019 0.15 0.15
Leishmania major mitochondrial DNA topoisomerase II 0.019 0.15 0.15
Plasmodium falciparum DNA topoisomerase VI, b subunit, putative 0.019 0.15 0.15
Trypanosoma brucei heat shock protein, putative 0.1062 1 1
Trypanosoma brucei heat shock protein 84, putative 0.0973 0.9136 0.9136
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0973 0.9136 1
Brugia malayi Hsp90 protein 0.0973 0.9136 0.9136
Trypanosoma brucei Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.019 0.15 0.15
Trichomonas vaginalis heat shock protein, putative 0.0908 0.85 0.85
Echinococcus granulosus DNA topoisomerase 2 alpha 0.019 0.15 0.15
Echinococcus granulosus endoplasmin 0.0908 0.85 0.85
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0871 0.8144 0.8144
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.019 0.15 0.15
Giardia lamblia Heat shock protein HSP 90-alpha 0.1062 1 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.019 0.15 0.15
Loa Loa (eye worm) hypothetical protein 0.019 0.15 0.15
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.019 0.15 0.15
Leishmania major heat shock protein 83-1 0.1062 1 1
Trichomonas vaginalis heat shock protein, putative 0.0871 0.8144 0.8144
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.019 0.15 0.15
Chlamydia trachomatis DNA gyrase subunit B 0.019 0.15 1
Echinococcus multilocularis endoplasmin 0.0908 0.85 0.85
Echinococcus granulosus heat shock protein 0.1062 1 1
Trypanosoma cruzi heat shock protein, putative 0.0973 0.9136 0.9136
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.019 0.15 0.15
Leishmania major heat shock protein 83-1 0.1062 1 1
Trypanosoma cruzi Heat shock protein 83, putative 0.1062 1 1
Trypanosoma brucei heat shock protein 90, putative 0.1062 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0551 0.5022 0.5022
Entamoeba histolytica 90 kDa heat shock protein, putative 0.0547 0.4978 0.4978
Trichomonas vaginalis heat shock protein, putative 0.1062 1 1
Schistosoma mansoni endoplasmin 0.1062 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.1062 1 1
Leishmania major heat shock protein 83-1 0.1062 1 1
Loa Loa (eye worm) heat shock protein 75 0.0973 0.9136 0.9136
Trichomonas vaginalis heat shock protein, putative 0.0701 0.6478 0.6478
Trypanosoma brucei Heat shock protein 83, putative 0.1062 1 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.019 0.15 0.15
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.019 0.15 0.15
Trypanosoma brucei heat shock protein, putative 0.1062 1 1
Trypanosoma brucei heat shock protein, putative 0.1062 1 1
Trypanosoma brucei heat shock protein, putative 0.1062 1 1
Leishmania major heat shock protein, putative 0.0973 0.9136 0.9136
Toxoplasma gondii heat shock protein 90, putative 0.1062 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.15 0.15
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.019 0.15 0.15
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.019 0.15 0.15
Leishmania major heat shock protein 83-1 0.1062 1 1
Echinococcus granulosus geminin 0.0205 0.164 0.164
Leishmania major heat shock protein 83-1 0.1062 1 1
Schistosoma mansoni endoplasmin 0.1062 1 1
Trichomonas vaginalis sensor histidine kinase, putative 0.019 0.15 0.15
Brugia malayi Probable DNA topoisomerase II 0.019 0.15 0.15
Schistosoma mansoni pyruvate dehydrogenase 0.019 0.15 0.15
Leishmania major heat shock protein 83-1 0.1062 1 1
Echinococcus multilocularis heat shock protein 90 0.0871 0.8144 0.8144
Plasmodium vivax heat shock protein 86, putative 0.1062 1 1
Toxoplasma gondii Hsp90 domain-containing protein 0.0547 0.4978 0.4978
Brugia malayi heat shock protein 90 0.1062 1 1
Trypanosoma cruzi Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.019 0.15 0.15
Trypanosoma brucei heat shock protein, putative 0.1062 1 1
Leishmania major heat shock protein 83-1 0.1062 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.019 0.15 0.15
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.019 0.15 0.15
Leishmania major heat shock protein 83-1 0.1062 1 1
Loa Loa (eye worm) TOPoisomerase family member 0.019 0.15 0.15
Wolbachia endosymbiont of Brugia malayi membrane associated signal transduction histidine kinase 0.019 0.15 0.1765
Plasmodium falciparum DNA topoisomerase 2 0.019 0.15 0.15
Plasmodium falciparum endoplasmin, putative 0.0701 0.6478 0.6478
Leishmania major heat shock protein 83-1 0.1062 1 1
Plasmodium vivax hypothetical protein, conserved 0.019 0.15 0.15
Trypanosoma brucei heat shock protein 90, putative 0.1062 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0871 0.8144 0.8144
Entamoeba histolytica DNA topoisomerase II, putative 0.019 0.15 0.15
Loa Loa (eye worm) hypothetical protein 0.019 0.15 0.15
Loa Loa (eye worm) endoplasmin 0.1062 1 1
Leishmania major hypothetical protein, conserved 0.019 0.15 0.15
Trichomonas vaginalis receptor histidine kinase, putative 0.019 0.15 0.15
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.019 0.15 0.15
Trichomonas vaginalis endoplasmin, putative 0.0701 0.6478 0.6478
Plasmodium falciparum heat shock protein 90 0.1062 1 1
Echinococcus multilocularis geminin 0.0205 0.164 0.164
Leishmania major developmentally regulated phosphoprotein-like protein 0.019 0.15 0.15
Leishmania major heat shock protein 83-1 0.1062 1 1
Trypanosoma brucei heat shock protein, putative 0.1062 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.164 0.164
Trypanosoma brucei heat shock protein, putative 0.1062 1 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.019 0.15 0.15
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.019 0.15 0.15
Entamoeba histolytica heat shock protein 90, putative 0.1062 1 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.019 0.15 0.15
Schistosoma mansoni heat shock protein 0.0973 0.9136 0.9136
Trypanosoma cruzi heat shock protein 85, putative 0.0871 0.8144 0.8144
Leishmania major heat shock protein 83-1 0.1062 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.164 0.164
Plasmodium falciparum heat shock protein 90, putative 0.0547 0.4978 0.4978
Trichomonas vaginalis receptor histidine kinase, putative 0.019 0.15 0.15
Chlamydia trachomatis DNA gyrase subunit B 0.019 0.15 1
Giardia lamblia Pms1-like protein 0.019 0.15 0.15
Toxoplasma gondii heat shock protein 75, putative 0.0973 0.9136 0.9136
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0908 0.85 0.85
Loa Loa (eye worm) heat shock protein 90 0.1062 1 1
Plasmodium vivax heat shock protein, putative 0.0547 0.4978 0.4978
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.019 0.15 0.1765
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.019 0.15 0.15
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0908 0.85 1
Trichomonas vaginalis heat shock protein, putative 0.0908 0.85 0.85
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.019 0.15 0.1765
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.019 0.15 0.15
Giardia lamblia Grp94/Hsp90 0.0908 0.85 0.85
Plasmodium vivax DNA gyrase subunit B, putative 0.019 0.15 0.15
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0973 0.9136 0.9136
Plasmodium falciparum DNA gyrase subunit B 0.019 0.15 0.15
Leishmania major heat shock protein 83-1 0.1062 1 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.019 0.15 0.15
Trypanosoma cruzi heat shock protein 85, putative 0.1062 1 1
Brugia malayi kinase, mitochondrial precursor 0.019 0.15 0.15
Trypanosoma cruzi heat shock protein 90, putative 0.1062 1 1
Plasmodium vivax DNA topoisomerase II, putative 0.019 0.15 0.15
Leishmania major heat shock protein 83-1 0.1062 1 1
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.019 0.15 1
Trypanosoma brucei heat shock protein, putative 0.1062 1 1
Leishmania major heat shock protein 83-1 0.1062 1 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.019 0.15 0.15
Echinococcus granulosus heat shock protein 90 0.1062 1 1
Mycobacterium ulcerans heat shock protein 90 0.0908 0.85 1
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0973 0.9136 0.9136
Echinococcus granulosus heat shock protein 90 0.0871 0.8144 0.8144
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.019 0.15 0.1765
Entamoeba histolytica heat shock protein 90, putative 0.1062 1 1
Trichomonas vaginalis mismatch repair protein Mlh1C (mutL homolog) 0.019 0.15 0.15
Trypanosoma cruzi DNA topoisomerase II, putative 0.019 0.15 0.15
Treponema pallidum chemotaxis histidine kinase (cheA) 0.019 0.15 0.1765
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0908 0.85 1
Echinococcus multilocularis heat shock protein 0.1062 1 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.019 0.15 0.15
Giardia lamblia Heat shock protein HSP 90-alpha 0.0871 0.8144 0.8144
Trypanosoma brucei DNA topoisomerase II beta, putative 0.019 0.15 0.15
Trichomonas vaginalis heat shock protein, putative 0.051 0.4622 0.4622

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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

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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