Detailed information for compound 90342

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.375 | Formula: C12H9N7O3S2
  • H donors: 3 H acceptors: 5 LogP: 1.77 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)Nc1scc(n1)C(=O)Nc1sc2c(n1)c(ccc2)[N+](=O)[O-]
  • InChi: 1S/C12H9N7O3S2/c13-10(14)18-11-15-5(4-23-11)9(20)17-12-16-8-6(19(21)22)2-1-3-7(8)24-12/h1-4H,(H,16,17,20)(H4,13,14,15,18)
  • InChiKey: KICXCHWAWRDTCP-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
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.1018 0.2554
Schistosoma mansoni phosphoglycerate kinase 0.0105 0.3984 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0045 0.1407 0.3532
Echinococcus granulosus phosphoglycerate kinase 1 0.0105 0.3984 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0524 0.0524
Plasmodium vivax hypothetical protein, conserved 0.0036 0.1018 0.0639
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.1015 0.1015
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.1018 0.2554
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.1018 0.1018
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0019 0.0286 0.0719
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0916 0.0916
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0815 0.2046
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0039 0.114 0.2861
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0045 0.1407 0.3532
Mycobacterium tuberculosis Conserved protein 0.0036 0.1018 0.11
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.1407 0.1407
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0916 0.0916
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0015 0.0133 0.0334
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0624 0.0624
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0039 0.114 0.2861
Toxoplasma gondii target of rapamycin (TOR), putative 0.0033 0.0916 0.1624
Leishmania major DNA polymerase eta, putative 0.0019 0.0321 0.0806
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0636 0.0636
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1127 0.1127
Loa Loa (eye worm) hypothetical protein 0.0105 0.3984 0.4566
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0776 0.0776
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0045 0.1407 0.1613
Loa Loa (eye worm) hypothetical protein 0.0036 0.1018 0.1166
Plasmodium falciparum phosphoglycerate kinase 0.0105 0.3984 0.5
Toxoplasma gondii ABC1 family protein 0.0036 0.1018 0.1901
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0015 0.0133 0.0153
Chlamydia trachomatis phosphoglycerate kinase 0.0105 0.3984 0.5
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0045 0.1407 0.3532
Leishmania major phosphoglycerate kinase C, glycosomal 0.0105 0.3984 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0525 0.0525
Trichomonas vaginalis set domain proteins, putative 0.0246 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0916 0.0916
Loa Loa (eye worm) hypothetical protein 0.0036 0.1018 0.1166
Mycobacterium ulcerans hypothetical protein 0.0036 0.1018 0.2554
Leishmania major phosphoglycerate kinase B, cytosolic 0.0105 0.3984 1
Trypanosoma brucei phosphoglycerate kinase 0.0105 0.3984 1
Echinococcus multilocularis dna polymerase eta 0.0028 0.0673 0.1688
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0036 0.1016 0.2551
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.1018 0.11
Treponema pallidum phosphoglycerate kinase 0.0105 0.3984 0.5
Trichomonas vaginalis esterase, putative 0.0036 0.1018 0.1018
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.1015 0.1015
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0039 0.114 0.2861
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0815 0.2046
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0815 0.2046
Onchocerca volvulus 0.0036 0.1018 0.0221
Giardia lamblia GTOR 0.0045 0.1407 0.3532
Loa Loa (eye worm) phosphatidylinositol 3 0.0045 0.1407 0.1613
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.0005 0.0005
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.1018 0.11
Trypanosoma brucei DNA polymerase eta, putative 0.0028 0.0673 0.1688
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.1018 0.11
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0045 0.1407 0.3532
Brugia malayi Pre-SET motif family protein 0.0216 0.8724 1
Mycobacterium ulcerans phosphoglycerate kinase 0.0105 0.3984 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.1018 0.11
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0105 0.3984 0.3984
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.1018 0.1018
Brugia malayi beta-lactamase family protein 0.0036 0.1018 0.1166
Leishmania major hypothetical protein, conserved 0.0036 0.1018 0.2554
Brugia malayi Pre-SET motif family protein 0.0031 0.0815 0.0934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.1015 0.1015
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0624 0.0624
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.1018 0.2554
Mycobacterium tuberculosis Conserved protein 0.0036 0.1018 0.11
Mycobacterium ulcerans lipase LipD 0.0036 0.1018 0.2554
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0105 0.3984 0.3984
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0039 0.114 0.2861
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0636 0.0636
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0815 0.1348
Loa Loa (eye worm) phosphatidylinositol 3 0.0015 0.0133 0.0153
Loa Loa (eye worm) hypothetical protein 0.0036 0.1018 0.1166
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0045 0.1407 0.3532
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0525 0.0525
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0524 0.0524
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0133 0.0133
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0766 0.1923
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0815 0.2046
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.1407 0.1407
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.1018 0.1166
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0015 0.0133 0.0334
Loa Loa (eye worm) hypothetical protein 0.0036 0.1018 0.1166
Trypanosoma brucei phosphoglycerate kinase 0.0039 0.114 0.2861
Loa Loa (eye worm) hypothetical protein 0.0028 0.0673 0.0771
Trypanosoma cruzi DNA polymerase eta, putative 0.0028 0.0673 0.1688
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0228 0.9247 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0015 0.0133 0.0334
Echinococcus multilocularis phosphoglycerate kinase 1 0.0105 0.3984 1
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0105 0.3984 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0916 0.0916
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0815 0.2046
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0815 0.2046
Leishmania major DNA polymerase eta, putative 0.0028 0.0673 0.1688
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0735 0.0735
Brugia malayi beta-lactamase 0.0036 0.1018 0.1166
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.1018 0.1018
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0133 0.0133
Entamoeba histolytica phosphoglycerate kinase, putative 0.0105 0.3984 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0216 0.8724 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0636 0.0636
Onchocerca volvulus 0.0036 0.1018 0.0221
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0015 0.0133 0.0334
Brugia malayi Phosphoglycerate kinase 0.0105 0.3984 0.4566
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0045 0.1407 0.3532
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0045 0.1407 0.3532
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1018 0.2554
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.1018 0.2554
Brugia malayi Phosphoglycerate kinase 0.0039 0.114 0.1307
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0321 0.0806
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0105 0.3984 1
Schistosoma mansoni phosphoglycerate kinase 0.0105 0.3984 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0525 0.0525
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.1018 0.11
Leishmania major phosphatidylinositol 3-kinase, putative 0.0015 0.0133 0.0334
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0133 0.0133
Loa Loa (eye worm) hypothetical protein 0.0031 0.0815 0.0934
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0021 0.0397 0.0996
Plasmodium vivax phosphoglycerate kinase, putative 0.0105 0.3984 1
Trypanosoma brucei phosphoglycerate kinase, putative 0.0039 0.114 0.2861
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0039 0.114 0.2861
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0916 0.0916
Echinococcus granulosus dna polymerase eta 0.0028 0.0673 0.1688
Brugia malayi beta-lactamase family protein 0.0036 0.1018 0.1166
Onchocerca volvulus 0.0036 0.1018 0.0221
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.1018 0.2554
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.1018 0.2554
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0039 0.114 0.2861
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.1018 0.11
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.1018 0.1018
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0105 0.3984 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0524 0.0524
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0045 0.1407 0.3532
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0105 0.3984 1
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0105 0.3984 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.1018 0.11
Loa Loa (eye worm) hypothetical protein 0.0036 0.1018 0.1166
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.1018 0.1166
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0916 0.0916
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0045 0.1407 0.3532
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0045 0.1407 0.3532
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0015 0.0133 0.0334
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.1018 0.2554
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1018 0.2554
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0133 0.0133
Schistosoma mansoni DNA polymerase eta 0.0028 0.0673 0.1688
Giardia lamblia Phosphoglycerate kinase 0.0105 0.3984 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0045 0.1407 0.3532
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.1015 0.1015
Loa Loa (eye worm) beta-lactamase 0.0036 0.1018 0.1166
Brugia malayi ImpB/MucB/SamB family protein 0.0028 0.0673 0.0771
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.1018 0.1018
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0015 0.0133 0.0334
Trypanosoma cruzi target of rapamycin kinase 3 0.0036 0.1016 0.2551
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0105 0.3984 0.4308
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0015 0.0133 0.0334
Mycobacterium ulcerans beta-lactamase 0.0036 0.1018 0.2554
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0916 0.0916
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0015 0.0133 0.0334
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0815 0.2046
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0036 0.1016 0.2551
Trypanosoma brucei phosphoglycerate kinase 0.0105 0.3984 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.1018 0.11
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0525 0.0525
Loa Loa (eye worm) hypothetical protein 0.0036 0.1018 0.1166
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0105 0.3984 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0015 0.0133 0.0133
Trichomonas vaginalis PIKK family atypical protein kinase 0.0045 0.1407 0.1407
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.1015 0.1015

Activities

Activity type Activity value Assay description Source Reference
ILS (functional) = 30 Compound injected intraperitoneally for 8 days and was tested for mean of increased life span in female BDF mice injected intravenously with 3LL Lewis Lung adenocarcinoma into lateral tail vein before 2 days ChEMBL. 2066970

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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