Detailed information for compound 1838879

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.238 | Formula: C13H8N6O8
  • H donors: 1 H acceptors: 9 LogP: 1.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1cc(cc1c1nnc(o1)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
  • InChi: 1S/C13H8N6O8/c1-16-5-7(18(23)24)4-10(16)13-15-14-12(27-13)8-2-6(17(21)22)3-9(11(8)20)19(25)26/h2-5,20H,1H3
  • InChiKey: AHLQOOQEWXYPLV-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 hypothetical protein 0.015 0.8664 1
Trypanosoma brucei monoglyceride lipase, putative 0.015 0.8664 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.523 0.5391
Leishmania major monoglyceride lipase, putative 0.015 0.8664 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.523 0.5391
Brugia malayi serine/threonine-protein kinase plk-2 0.0104 0.523 0.3545
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.523 0.0288
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0103 0.5128 0.5
Plasmodium falciparum lysophospholipase, putative 0.015 0.8664 1
Plasmodium vivax PST-A protein 0.015 0.8664 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.015 0.8664 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0104 0.523 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.261 0.3302
Plasmodium falciparum esterase, putative 0.015 0.8664 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.261 0.3302
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0104 0.523 0.3545
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0103 0.5128 0.5
Brugia malayi MH2 domain containing protein 0.0132 0.7329 0.6385
Mycobacterium tuberculosis Possible lysophospholipase 0.015 0.8664 1
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.7329 0.6385
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.015 0.8664 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.523 0.5391
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.523 0.5391
Trichomonas vaginalis conserved hypothetical protein 0.015 0.8664 1
Trypanosoma brucei monoglyceride lipase, putative 0.015 0.8664 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.523 0.5391
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.523 0.5391
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0112 0.5827 1
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.523 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0112 0.5827 0.6192
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0103 0.5128 0.3407
Schistosoma mansoni tar DNA-binding protein 0.007 0.261 0.3302
Plasmodium falciparum lysophospholipase, putative 0.015 0.8664 1
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0103 0.5128 0.9611
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.015 0.8664 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.523 0.0288
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0112 0.5827 0.6192
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0112 0.5827 0.6192
Schistosoma mansoni tar DNA-binding protein 0.007 0.261 0.3302
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.015 0.8664 1
Trichomonas vaginalis conserved hypothetical protein 0.015 0.8664 1
Plasmodium falciparum lysophospholipase, putative 0.015 0.8664 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.015 0.8664 1
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0112 0.5827 0.1977
Trypanosoma brucei polo-like protein kinase 0.0104 0.523 0.0288
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0112 0.5827 1
Mycobacterium ulcerans lysophospholipase 0.015 0.8664 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.7329 0.6385
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0103 0.5128 0.9611
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0104 0.523 0.0288
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0104 0.523 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.015 0.8664 1
Brugia malayi glucose-6-phosphate dehydrogenase 0.0103 0.5128 0.3407
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.015 0.8664 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.015 0.8664 1
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0103 0.5128 0.974
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.523 0.5391
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0103 0.5128 0.4351
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.015 0.8664 0.5
Schistosoma mansoni tar DNA-binding protein 0.007 0.261 0.3302
Trypanosoma cruzi monoglyceride lipase, putative 0.015 0.8664 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.39 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 by two fold broth dilution method ChEMBL. 24140916
MIC (functional) = 1.56 ug ml-1 Antifungal activity against Candida albicans after 48 hrs by two fold agar dilution method ChEMBL. 24140916
MIC (functional) = 2.6 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 7 days by resazurin microtitre assay ChEMBL. 24140916

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

No literature references available for this target.

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