Detailed information for compound 1791117

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.464 | Formula: C22H24N6O3
  • H donors: 0 H acceptors: 5 LogP: 2.08 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)CCc1ccc(cc1)[N+](=O)[O-])Cc1ccc(cc1)n1cnnc1
  • InChi: 1S/C22H24N6O3/c29-22(15-19-3-5-20(6-4-19)27-16-23-24-17-27)26-13-11-25(12-14-26)10-9-18-1-7-21(8-2-18)28(30)31/h1-8,16-17H,9-15H2
  • InChiKey: NYXIKZICJVPEFZ-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
Brugia malayi follicle stimulating hormone receptor 0.0225 0.0757 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0034 0.4745
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0059 0.0073 0.0073
Giardia lamblia Hypothetical protein 0.1454 0.5831 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.0034 0.0034
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.0034 0.0034
Brugia malayi MAP kinase sur-1 0.005 0.0034 0.0455
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2464 1 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0034 0.4745
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0042 0 0.5
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0042 0 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.0034 0.0034
Plasmodium falciparum protein serine/threonine kinase-1 0.0059 0.0073 1
Giardia lamblia Kinase, CMGC CLK 0.0059 0.0073 0.0066
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0034 0.4745
Loa Loa (eye worm) hypothetical protein 0.0048 0.0027 0.0027
Onchocerca volvulus 0.2464 1 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2464 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0034 0.0034
Mycobacterium tuberculosis Conserved protein 0.0042 0 0.5
Echinococcus multilocularis tumor protein p63 0.0328 0.1183 0.1183
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2464 1 1
Echinococcus multilocularis 0.0058 0.0069 0.0069
Leishmania major protein kinase, putative 0.0059 0.0073 0.0073
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0042 0 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.0034 0.4745
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1454 0.5831 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0059 0.0073 0.0073
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0059 0.0073 1
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.0073 0.0073
Brugia malayi Protein kinase domain containing protein 0.0059 0.0073 0.0959
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1051 0.4169 0.4169
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.0073 0.0073
Echinococcus granulosus mitogen activated protein kinase 0.005 0.0034 0.0034
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0027 0.0027
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2422 0.9828 0.9828
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0042 0 0.5
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0042 0 0.5
Onchocerca volvulus 0.0048 0.0027 0.0027
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1051 0.4169 0.4169
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2422 0.9828 0.9828
Loa Loa (eye worm) hypoxia-induced factor 1 0.0146 0.0432 0.0432
Schistosoma mansoni single-minded 0.0047 0.0023 0.0023
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.0034 0.0034
Schistosoma mansoni 6-phosphofructokinase 0.2464 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.0034 0.0034
Mycobacterium ulcerans hypothetical protein 0.1454 0.5831 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2464 1 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0059 0.0073 0.0073
Mycobacterium tuberculosis Conserved protein 0.0042 0 0.5
Echinococcus granulosus tumor protein p63 0.0328 0.1183 0.1183
Mycobacterium leprae conserved hypothetical protein 0.0042 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0042 0 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.0034 0.0034
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2422 0.9828 0.9828
Loa Loa (eye worm) hypothetical protein 0.0058 0.0069 0.0069
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0042 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2422 0.9828 0.9828
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1051 0.4169 0.4169
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0073 1
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0042 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0.0034 0.4745
Mycobacterium leprae probable isochorismate synthase EntC 0.0042 0 0.5
Leishmania major protein kinase, putative 0.0059 0.0073 0.0073
Loa Loa (eye worm) hypothetical protein 0.2422 0.9828 0.9828
Brugia malayi hypothetical protein 0.0159 0.0483 0.6377
Plasmodium vivax serine/threonine kinase-1, putative 0.0059 0.0073 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.0023 0.0023
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0059 0.0073 0.0073
Loa Loa (eye worm) hypothetical protein 0.2464 1 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0059 0.0073 0.0073
Giardia lamblia Hypothetical protein 0.1454 0.5831 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.0034 0.0034
Mycobacterium leprae conserved hypothetical protein 0.0042 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0042 0 0.5
Echinococcus granulosus hypothetical protein 0.0058 0.0069 0.0069
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0034 0.0034
Trypanosoma brucei protein kinase, putative 0.005 0.0034 0.0034
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2464 1 1
Echinococcus granulosus dual specificity protein kinase clk2 0.0059 0.0073 0.0073
Loa Loa (eye worm) hypothetical protein 0.1413 0.566 0.566
Echinococcus multilocularis dual specificity protein kinase clk2 0.0059 0.0073 0.0073
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0059 0.0073 0.0073
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.0034 0.0034
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0159 0.0483 0.0483
Treponema pallidum phosphoglyceromutase 0.0042 0 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0225 0.0757 0.0757
Mycobacterium leprae conserved hypothetical protein 0.0042 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1051 0.4169 0.4169
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.0034 0.0034
Mycobacterium leprae Possible phosphoglycerate mutase 0.0042 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0042 0 0.5
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0059 0.0073 0.0073
Brugia malayi hypoxia-induced factor 1 0.0146 0.0432 0.5707
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0042 0 0.5
Brugia malayi PAS domain containing protein 0.0047 0.0023 0.0308
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0042 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1454 0.5831 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 42 % Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells at 30 uM after 35 mins by scintillation counting analysis relative to control ChEMBL. 24075732

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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