Detailed information for compound 77582

Basic information

Technical information
  • TDR Targets ID: 77582
  • Name: N-cyclopropyl-4-(dipropylamino)-3,5-dinitrobe nzenesulfonamide
  • MW: 386.423 | Formula: C15H22N4O6S
  • H donors: 1 H acceptors: 6 LogP: 3.01 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)NC1CC1)[N+](=O)[O-])CCC
  • InChi: 1S/C15H22N4O6S/c1-3-7-17(8-4-2)15-13(18(20)21)9-12(10-14(15)19(22)23)26(24,25)16-11-5-6-11/h9-11,16H,3-8H2,1-2H3
  • InChiKey: ZTNKPAMGPQAVNM-UHFFFAOYSA-N  

Network

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Synonyms

  • N-cyclopropyl-4-(dipropylamino)-3,5-dinitro-benzenesulfonamide

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
Schistosoma mansoni serine/threonine protein kinase 0.0355441 0.607107 1
Entamoeba histolytica protein kinase, putative 0.00875472 0.00424976 0.5
Brugia malayi protein kinase C II. 0.0228699 0.321892 0.774559
Trichomonas vaginalis AGC family protein kinase 0.00875472 0.00424976 1
Trichomonas vaginalis AGC family protein kinase 0.00875472 0.00424976 1
Echinococcus granulosus protein kinase C gamma type 0.0293542 0.467811 0.768941
Trichomonas vaginalis AGC family protein kinase 0.00875472 0.00424976 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0355441 0.607107 1
Trichomonas vaginalis AGC family protein kinase 0.00875472 0.00424976 1
Trichomonas vaginalis AGC family protein kinase 0.00875472 0.00424976 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0207883 0.275048 0.271954
Toxoplasma gondii AGC kinase 0.00875472 0.00424976 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0228699 0.321892 0.526895
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0228699 0.321892 0.318998
Loa Loa (eye worm) hypothetical protein 0.0442485 0.802987 0.802146
Loa Loa (eye worm) hypothetical protein 0.0442485 0.802987 0.802146
Schistosoma mansoni serine/threonine protein kinase 0.0355441 0.607107 1
Loa Loa (eye worm) hypothetical protein 0.0530032 1 1
Trichomonas vaginalis AGC family protein kinase 0.00875472 0.00424976 1
Trichomonas vaginalis AGC family protein kinase 0.00875472 0.00424976 1
Onchocerca volvulus 0.0442485 0.802987 0.5
Loa Loa (eye worm) hypothetical protein 0.0202499 0.262934 0.259788
Entamoeba histolytica protein kinase, putative 0.00875472 0.00424976 0.5
Loa Loa (eye worm) hypothetical protein 0.0504384 0.942283 0.942037
Schistosoma mansoni atypical protein kinase C 0.0149447 0.143546 0.231059
Echinococcus granulosus RNA directed DNA polymerase 0.0202499 0.262934 0.429096
Trypanosoma brucei rac serine-threonine kinase, putative 0.00875472 0.00424976 0.5
Trichomonas vaginalis AGC family protein kinase 0.00875472 0.00424976 1
Echinococcus granulosus Protein kinase C brain isozyme 0.0355441 0.607107 1
Trichomonas vaginalis AGC family protein kinase 0.00875472 0.00424976 1
Loa Loa (eye worm) hypothetical protein 0.0264399 0.40223 0.399678
Echinococcus multilocularis protein kinase c iota type 0.0149447 0.143546 0.231059
Echinococcus multilocularis RNA directed DNA polymerase 0.0202499 0.262934 0.429096
Trichomonas vaginalis AGC family protein kinase 0.00875472 0.00424976 1
Echinococcus granulosus protein kinase c epsilon type 0.0228699 0.321892 0.526895
Loa Loa (eye worm) hypothetical protein 0.0442485 0.802987 0.802146
Echinococcus granulosus protein kinase c iota type 0.0149447 0.143546 0.231059
Echinococcus multilocularis serine threonine protein kinase 0.0293542 0.467811 0.768941
Trichomonas vaginalis AGC family protein kinase 0.00875472 0.00424976 1
Brugia malayi Protein kinase c protein 2 0.0269782 0.414344 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0202499 0.262934 0.429096
Echinococcus multilocularis protein kinase c epsilon type 0.0228699 0.321892 0.526895
Entamoeba histolytica protein kinase, putative 0.00875472 0.00424976 0.5
Echinococcus multilocularis serine:threonine protein kinase N2 0.0163305 0.174731 0.282789
Entamoeba histolytica protein kinase, putative 0.00875472 0.00424976 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.366 Antileishmanial activity against Leishmania donovani ChEMBL. 20728249
IC50 (functional) ND 0 uM In vitro cytotoxicity against mouse J774 macrophages; Not determined. ChEMBL. 15027874
IC50 (functional) ND 0 uM In vitro cytotoxicity against mouse PC3 prostate cancer cell line; Not determined. ChEMBL. 15027874
IC50 (functional) = 3 uM Antimicrobial activity against Trypanosoma brucei brucei ChEMBL. 20185316
IC50 (functional) = 3.4 uM Inhibitory concentration against brucei variant 221 was determined in vitro ChEMBL. 15027874
IC50 (functional) = 3.4 uM Inhibitory concentration against brucei variant 221 was determined in vitro ChEMBL. 15027874
IC50 (functional) = 43 uM Inhibitory concentration against Leishmania donovani axenic amastigotes was determined in vitro ChEMBL. 15027874
IC50 (functional) = 43 uM Inhibitory concentration against Leishmania donovani axenic amastigotes was determined in vitro ChEMBL. 15027874
IC50 (functional) = 43 uM Antimicrobial activity against Leishmania donovani ChEMBL. 20185316

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 15027874
Trypanosoma brucei ChEMBL23 15027874

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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