Detailed information for compound 1880799

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.26 | Formula: C16H20Cl2N4O4
  • H donors: 2 H acceptors: 4 LogP: 3.61 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(cc1)CNCCNCc1ccc(cc1)[N+](=O)[O-].Cl.Cl
  • InChi: 1S/C16H18N4O4.2ClH/c21-19(22)15-5-1-13(2-6-15)11-17-9-10-18-12-14-3-7-16(8-4-14)20(23)24;;/h1-8,17-18H,9-12H2;2*1H
  • InChiKey: XMJFNMBLKJNJLI-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trichomonas vaginalis PIKK family atypical protein kinase 0.00490938 0.0631661 0.111872
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.00590002 0.0878893 0.626791
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.00782622 0.135961 0.262944
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.00325318 0.0218332 0.0293166
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0227267 0.507826 1
Entamoeba histolytica protein kinase, putative 0.0038799 0.0374738 0.0677382
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0227267 0.507826 1
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0149543 0.313854 0.313854
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.00325318 0.0218332 0.0218332
Loa Loa (eye worm) phosphatidylinositol 3 0.00590002 0.0878893 0.0918772
Trichomonas vaginalis PIKK family atypical protein kinase 0.00366186 0.0320324 0.0496878
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0102652 0.196828 0.383588
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0217274 0.482886 0.950568
Trichomonas vaginalis PIKK family atypical protein kinase 0.00490938 0.0631661 0.111872
Leishmania major phosphatidylinositol 3-kinase, putative 0.00325318 0.0218332 0.181806
Trichomonas vaginalis AGC family protein kinase 0.0149543 0.313854 0.612575
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0157147 0.33283 0.650478
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.00325318 0.0218332 0.0293166
Trichomonas vaginalis PIKK family atypical protein kinase 0.00590002 0.0878893 0.161252
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.00325318 0.0218332 0.0367377
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.00325318 0.0218332 0.0367377
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0227267 0.507826 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0049032 0.0630121 0.433653
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.00372368 0.0335751 0.0300665
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.00325318 0.0218332 0.0147838
Trichomonas vaginalis AGC family protein kinase 0.0038799 0.0374738 0.060556
Trichomonas vaginalis AGC family protein kinase 0.0038799 0.0374738 0.060556
Trypanosoma cruzi Protein kinase B 0.0026667 0.00719665 0.00772735
Toxoplasma gondii AGC kinase 0.00372368 0.0335751 0.33623
Entamoeba histolytica PH domain containing protein kinase, putative 0.0026667 0.00719665 0.00772735
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.00590002 0.0878893 0.161252
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0424479 1 1
Entamoeba histolytica protein kinase, putative 0.0149543 0.313854 0.615537
Trichomonas vaginalis AGC family protein kinase 0.0038799 0.0374738 0.060556
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.00590002 0.0878893 0.167664
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0227267 0.507826 1
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.00325318 0.0218332 0.0167039
Loa Loa (eye worm) phosphatidylinositol 3 0.0378749 0.885873 1
Brugia malayi Protein kinase domain containing protein 0.0038799 0.0374738 0.060556
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.00782622 0.135961 0.262944
Brugia malayi p70 ribosomal S6 kinase beta 0.00372368 0.0335751 0.0527691
Trichomonas vaginalis PIKK family atypical protein kinase 0.00391256 0.0382889 0.062184
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0029868 0.0151851 0.0623411
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.00590002 0.0878893 0.0813159
Trichomonas vaginalis PIKK family atypical protein kinase 0.00365569 0.0318784 0.0493802
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.00325318 0.0218332 0.113955
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.00590002 0.0878893 0.0878893
Echinococcus multilocularis Zinc finger, PHD finger 0.00325318 0.0218332 0.0218332
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.00325318 0.0218332 0.0293166
Schistosoma mansoni serine/threonine-protein kinase 0.0026667 0.00719665 0.0000417496
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0026667 0.00719665 0.00772735
Trichomonas vaginalis PIKK family atypical protein kinase 0.00365569 0.0318784 0.0493802
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.00590002 0.0878893 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.00288006 0.0125213 0.0416609
Schistosoma mansoni phosphatidylinositol 4-kinase 0.00325318 0.0218332 0.0147838
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.00325318 0.0218332 0.0367377
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.00590002 0.0878893 0.167664
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.00266504 0.0071552 0.00764519
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.00782622 0.135961 0.262944
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.00590002 0.0878893 0.167664
Trichomonas vaginalis AGC family protein kinase 0.0038799 0.0374738 0.060556
Trichomonas vaginalis PIKK family atypical protein kinase 0.00413375 0.043809 0.0732095
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0149543 0.313854 0.313854
Trichomonas vaginalis PIKK family atypical protein kinase 0.00465251 0.0567556 0.0990679
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.00682689 0.111021 0.213512
Trichomonas vaginalis PIKK family atypical protein kinase 0.00465251 0.0567556 0.0990679
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.00266504 0.0071552 0.00764519
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0157147 0.33283 0.650478
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.00782622 0.135961 0.257266
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.00325318 0.0218332 0.0218332
Trichomonas vaginalis AGC family protein kinase 0.0149543 0.313854 0.612575
Trichomonas vaginalis AGC family protein kinase 0.0149543 0.313854 0.612575
Trichomonas vaginalis PIKK family atypical protein kinase 0.00366186 0.0320324 0.0496878
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.00782622 0.135961 0.129734
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0424479 1 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.00251049 0.00329799 0.00329799
Trypanosoma brucei rac serine-threonine kinase, putative 0.0038799 0.0374738 0.235383
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0148382 0.310956 0.606788
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0149543 0.313854 0.34903
Trichomonas vaginalis PIKK family atypical protein kinase 0.00401929 0.0409526 0.0675042
Schistosoma mansoni serine/threonine-protein kinase 0.0026667 0.00719665 0.0000417496
Echinococcus granulosus serine/threonine protein kinase 0.0026667 0.00719665 0.00719665
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.00782622 0.135961 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.00376242 0.0345421 0.0547005
Trichomonas vaginalis PIKK family atypical protein kinase 0.00391256 0.0382889 0.062184
Trichomonas vaginalis PIKK family atypical protein kinase 0.00500994 0.0656758 0.116884
Trichomonas vaginalis PIKK family atypical protein kinase 0.00465251 0.0567556 0.0990679
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.00590002 0.0878893 0.0878893
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0149543 0.313854 0.34903
Brugia malayi phosphoinositide-dependent protein kinase I 0.0149543 0.313854 0.612575
Entamoeba histolytica PH domain containing protein kinase, putative 0.0026667 0.00719665 0.00772735
Trichomonas vaginalis AGC family protein kinase 0.0038799 0.0374738 0.060556
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.00325318 0.0218332 0.0367377
Loa Loa (eye worm) hypothetical protein 0.0148382 0.310956 0.345732
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0227267 0.507826 1
Schistosoma mansoni serine/threonine protein kinase 0.0149543 0.313854 0.308909
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.00251049 0.00329799 0.00329799
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.00590002 0.0878893 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0424479 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.00782622 0.135961 0.257266
Plasmodium falciparum phosphatidylinositol 3-kinase 0.00325318 0.0218332 1
Echinococcus granulosus serine threonine protein kinase nrc 0.00251049 0.00329799 0.00329799
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.00590002 0.0878893 0.167664
Trichomonas vaginalis PIKK family atypical protein kinase 0.00366186 0.0320324 0.0496878
Trichomonas vaginalis AGC family protein kinase 0.0038799 0.0374738 0.060556
Echinococcus multilocularis rac serine:threonine kinase 0.0026667 0.00719665 0.00719665
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.00325318 0.0218332 0.0218332
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0227267 0.507826 1
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0111417 0.218703 1
Giardia lamblia GTOR 0.00590002 0.0878893 0.392708
Trichomonas vaginalis PIKK family atypical protein kinase 0.00365569 0.0318784 0.0493802
Toxoplasma gondii target of rapamycin (TOR), putative 0.00465251 0.0567556 1
Entamoeba histolytica protein kinase, putative 0.0038799 0.0374738 0.0677382
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0049032 0.0630121 0.691862
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0148382 0.310956 0.310956
Entamoeba histolytica protein kinase, putative 0.00372368 0.0335751 0.0600109
Trichomonas vaginalis PIKK family atypical protein kinase 0.00465251 0.0567556 0.0990679
Brugia malayi Protein kinase domain containing protein 0.0149543 0.313854 0.612575
Trichomonas vaginalis PIKK family atypical protein kinase 0.00490938 0.0631661 0.111872
Loa Loa (eye worm) AGC/AKT protein kinase 0.0038799 0.0374738 0.0345032
Entamoeba histolytica hypothetical protein 0.0181537 0.393698 0.773794
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.00325318 0.0218332 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.00782622 0.135961 0.257266
Trichomonas vaginalis PIKK family atypical protein kinase 0.00590002 0.0878893 0.161252
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.00590002 0.0878893 0.626791
Trichomonas vaginalis PIKK family atypical protein kinase 0.00465251 0.0567556 0.0990679
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.00557237 0.0797121 0.354746
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0181537 0.393698 0.773794
Trichomonas vaginalis PIKK family atypical protein kinase 0.00376242 0.0345421 0.0547005
Trypanosoma cruzi target of rapamycin kinase 3 0.0049032 0.0630121 0.118356
Trichomonas vaginalis PIKK family atypical protein kinase 0.00590002 0.0878893 0.161252
Trichomonas vaginalis PIKK family atypical protein kinase 0.00376242 0.0345421 0.0547005
Trichomonas vaginalis PIKK family atypical protein kinase 0.00365569 0.0318784 0.0493802
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.00325318 0.0218332 0.181806
Trichomonas vaginalis PIKK family atypical protein kinase 0.00465251 0.0567556 0.0990679
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0148382 0.310956 0.310956
Trichomonas vaginalis AGC family protein kinase 0.0038799 0.0374738 0.060556
Trichomonas vaginalis PIKK family atypical protein kinase 0.00465251 0.0567556 0.0990679
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.00782622 0.135961 0.257266
Loa Loa (eye worm) hypothetical protein 0.00788849 0.137515 0.148352
Loa Loa (eye worm) phosphatidylinositol 3 0.00682689 0.111021 0.118201
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.00266504 0.0071552 0.0071552
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0197212 0.432819 0.850188
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.00325318 0.0218332 0.0293166
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.00266504 0.0071552 0.0071552
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0227267 0.507826 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.00490938 0.0631661 0.111872
Trichomonas vaginalis PIKK family atypical protein kinase 0.00490938 0.0631661 0.111872

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 19.22 uM Antimicrobial activity against epimastigote stage of Trypanosoma brucei 29-13 after 24 hrs by MTT assay ChEMBL. 24630563
IC50 (functional) = 36.58 uM Antimicrobial activity against procyclic stage of Trypanosoma brucei 427 after 24 hrs by MTT assay ChEMBL. 24630563
IC50 (functional) = 122.01 uM Antimicrobial activity against epimastigote stage of Trypanosoma cruzi Y after 72 hrs by MTT assay ChEMBL. 24630563
IC50 (ADMET) = 590.18 uM Cytotoxicity against human HepG2 cells by MTT assay ChEMBL. 24630563

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 24630563
Trypanosoma brucei ChEMBL23 24630563

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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