Detailed information for compound 157086

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.404 | Formula: C16H18N4O4S
  • H donors: 0 H acceptors: 4 LogP: 3.82 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(cc1)CCN1CCN(CC1)c1ccc(s1)[N+](=O)[O-]
  • InChi: 1S/C16H18N4O4S/c21-19(22)14-3-1-13(2-4-14)7-8-17-9-11-18(12-10-17)15-5-6-16(25-15)20(23)24/h1-6H,7-12H2
  • InChiKey: AKLDTFUXIRZGOA-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Loa Loa (eye worm) phosphatidylinositol 3 0.0519 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0386 0.6782 0.6753
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0519 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0399 0.7109 0.6537
Trichomonas vaginalis PIKK family atypical protein kinase 0.0412 0.743 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0174 0.1652 0.1579
Trichomonas vaginalis PIKK family atypical protein kinase 0.0412 0.743 0.7408
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0519 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.028 0.4222 0.4171
Loa Loa (eye worm) hypothetical protein 0.0399 0.7109 0.7109
Echinococcus multilocularis fk506 binding protein 0.0463 0.8652 0.8385
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0463 0.8652 0.864
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0463 0.8652 0.8385
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0519 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.028 0.4212 0.4161
Trichomonas vaginalis immunophilin, putative 0.0463 0.8652 0.864
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0463 0.8652 0.8385
Leishmania major peptidylprolyl isomerase-like protein 0.0463 0.8652 0.8385
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0245 0.338 0.207
Trichomonas vaginalis PIKK family atypical protein kinase 0.0337 0.5594 0.5555
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0413 0.7441 0.6934
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0519 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0174 0.1652 0.1579
Trichomonas vaginalis PIKK family atypical protein kinase 0.0386 0.6782 0.6753
Trichomonas vaginalis PIKK family atypical protein kinase 0.0174 0.1652 0.1579
Trichomonas vaginalis PIKK family atypical protein kinase 0.0412 0.743 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0386 0.6782 0.6753
Trypanosoma cruzi target of rapamycin kinase 3 0.0413 0.7441 0.6934
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0463 0.8652 0.8385
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0463 0.8652 0.8385
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 1 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0463 0.8652 0.5
Giardia lamblia GTOR 0.0519 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0463 0.8652 0.8385
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0463 0.8652 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0463 0.8652 0.864
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0215 0.2657 0.1204
Loa Loa (eye worm) FKBP5 protein 0.0463 0.8652 0.8652
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0399 0.7109 0.6537
Trichomonas vaginalis PIKK family atypical protein kinase 0.0307 0.4871 0.4826
Trichomonas vaginalis PIKK family atypical protein kinase 0.0386 0.6782 0.6753
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0463 0.8652 0.8385
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0519 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0519 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.028 0.4222 0.4171
Trichomonas vaginalis PIKK family atypical protein kinase 0.031 0.4945 0.4901
Trichomonas vaginalis PIKK family atypical protein kinase 0.031 0.4945 0.4901
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0463 0.8652 0.8385
Trichomonas vaginalis PIKK family atypical protein kinase 0.0174 0.1652 0.1579
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0463 0.8652 0.864
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0519 1 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0519 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0463 0.8652 0.8385
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0519 1 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0413 0.7441 0.6934
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0519 1 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.0087 0.0087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0443 0.8164 0.8147
Trichomonas vaginalis PIKK family atypical protein kinase 0.031 0.4945 0.4901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0307 0.4871 0.4826
Loa Loa (eye worm) phosphatidylinositol 3 0.0174 0.1652 0.1652
Trichomonas vaginalis PIKK family atypical protein kinase 0.028 0.4212 0.4161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0348 0.5865 0.5829
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0463 0.8652 0.8385
Schistosoma mansoni immunophilin 0.0463 0.8652 0.8385
Trichomonas vaginalis PIKK family atypical protein kinase 0.028 0.4222 0.4171
Trichomonas vaginalis PIKK family atypical protein kinase 0.0386 0.6782 0.6753
Trichomonas vaginalis PIKK family atypical protein kinase 0.0386 0.6782 0.6753
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0463 0.8652 0.8385
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0519 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0412 0.743 0.7408
Trichomonas vaginalis PIKK family atypical protein kinase 0.0139 0.081 0.0729
Toxoplasma gondii target of rapamycin (TOR), putative 0.0386 0.6782 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0463 0.8652 0.8385
Leishmania major fk506-binding protein 1-like protein 0.0463 0.8652 0.8385
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0463 0.8652 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.028 0.4222 0.4171
Trichomonas vaginalis PIKK family atypical protein kinase 0.0174 0.1652 0.1579
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0519 1 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0463 0.8652 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0386 0.6782 0.6753
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0463 0.8652 0.8652
Schistosoma mansoni immunophilin 0.0399 0.7109 0.6537
Trichomonas vaginalis PIKK family atypical protein kinase 0.028 0.4212 0.4161
Trichomonas vaginalis PIKK family atypical protein kinase 0.0412 0.743 0.7408
Schistosoma mansoni immunophilin 0.0463 0.8652 0.8385
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0463 0.8652 0.8385

Activities

Activity type Activity value Assay description Source Reference
EC20 (functional) = 0.012 uM Dose required to produce 20% increase in effective refractory period in male ferret. ChEMBL. 11133100
Tension (functional) = 0 % Peak isometric tension during the basic stimulus trains (S1) during control and compound induced tension, expressed as percent control. ChEMBL. 11133100

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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