Detailed information for compound 78897

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.407 | Formula: C21H20N4O6
  • H donors: 1 H acceptors: 6 LogP: 2.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/C(=C/1\C(=NC(=C(C1c1ncccc1[N+](=O)[O-])[N+](=O)[O-])C)C)/OCCc1ccccc1
  • InChi: 1S/C21H20N4O6/c1-13-17(21(26)31-12-10-15-7-4-3-5-8-15)18(20(25(29)30)14(2)23-13)19-16(24(27)28)9-6-11-22-19/h3-9,11,18,26H,10,12H2,1-2H3/b21-17-
  • InChiKey: IJBCODPWDQSQPL-FXBPSFAMSA-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
Echinococcus multilocularis Niemann Pick C1 protein 0.0098 0.1022 0.1029
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0197 0.0198
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.0815 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0032 0.0197 1
Brugia malayi hypothetical protein 0.0027 0.0124 0.0433
Echinococcus granulosus Niemann Pick C1 protein 0.0098 0.1022 0.2464
Onchocerca volvulus Huntingtin homolog 0.0122 0.1323 0.4476
Schistosoma mansoni patched 1 0.0042 0.0319 0.0769
Echinococcus granulosus geminin 0.0348 0.4149 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.015 0.0363
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0449 0.1571
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0164 0.0396
Loa Loa (eye worm) hypothetical protein 0.0098 0.1022 0.3572
Brugia malayi hypothetical protein 0.0122 0.1323 0.4624
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0032 0.0197 0.0198
Echinococcus granulosus Niemann Pick C1 protein 0.014 0.1551 0.3737
Loa Loa (eye worm) hypothetical protein 0.0036 0.0241 0.0842
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0164 0.5502
Schistosoma mansoni hypothetical protein 0.0041 0.03 0.0724
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0164 0.0165
Brugia malayi MH2 domain containing protein 0.0245 0.2861 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0438 0.1531
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.2394 0.8366
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.0716 0.1726
Brugia malayi Niemann-Pick C1 protein precursor 0.0098 0.1022 0.3572
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.1041 0.251
Trichomonas vaginalis set domain proteins, putative 0.0236 0.2753 1
Echinococcus granulosus X box binding protein 1 0.0288 0.3394 0.8181
Brugia malayi hypothetical protein 0.0017 0.0006 0.002
Plasmodium vivax SET domain protein, putative 0.003 0.0164 0.5502
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0449 0.1571
Echinococcus multilocularis protein dispatched 1 0.0048 0.0394 0.0397
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0197 0.0198
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0164 0.0396
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0241 0.0842
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0449 0.1571
Loa Loa (eye worm) hypothetical protein 0.0042 0.0319 0.1116
Loa Loa (eye worm) hypothetical protein 0.0122 0.1323 0.4624
Schistosoma mansoni hypothetical protein 0.0348 0.4149 1
Mycobacterium ulcerans proteasome PrcA 0.0815 1 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.081 0.9933 1
Brugia malayi Pre-SET motif family protein 0.003 0.0164 0.0574
Schistosoma mansoni hypothetical protein 0.0041 0.03 0.0724
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0319 0.0769
Brugia malayi hypothetical protein 0.0074 0.0716 0.2503
Brugia malayi Isocitrate dehydrogenase 0.0032 0.0197 0.0689
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0164 0.0396
Echinococcus granulosus expressed conserved protein 0.0092 0.0947 0.2284
Onchocerca volvulus 0.0236 0.2753 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0449 0.1571
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0164 0.0165
Echinococcus multilocularis protein patched 0.0042 0.0319 0.0321
Echinococcus multilocularis geminin 0.0348 0.4149 0.4177
Loa Loa (eye worm) hypothetical protein 0.0027 0.0124 0.0433
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0098 0.1022 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0197 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0164 0.0396
Loa Loa (eye worm) transcription factor SMAD2 0.0245 0.2861 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.1323 0.4624
Loa Loa (eye worm) hypothetical protein 0.003 0.0164 0.0574
Schistosoma mansoni hypothetical protein 0.0041 0.03 0.0724
Schistosoma mansoni hypothetical protein 0.0041 0.03 0.0724
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0319 0.0321
Echinococcus multilocularis isocitrate dehydrogenase 0.0032 0.0197 0.0198
Schistosoma mansoni hypothetical protein 0.0074 0.0716 0.1726
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.0716 0.1726
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0197 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0245 0.2861 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0032 0.0197 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0319 0.1116
Schistosoma mansoni hypothetical protein 0.0036 0.0241 0.0581
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0197 0.0198
Schistosoma mansoni hypothetical protein 0.0288 0.3394 0.8181
Brugia malayi CHE-14 protein 0.0042 0.0319 0.1116
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0032 0.0197 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0197 1
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0319 0.0769
Brugia malayi Pre-SET motif family protein 0.0208 0.2394 0.8366
Brugia malayi isocitrate dehydrogenase 0.0032 0.0197 0.0689
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0032 0.0197 1
Schistosoma mansoni hypothetical protein 0.0348 0.4149 1
Echinococcus multilocularis Niemann Pick C1 protein 0.014 0.1551 0.1561
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0032 0.0197 0.0475
Loa Loa (eye worm) isocitrate dehydrogenase 0.0032 0.0197 0.0689
Echinococcus multilocularis X box binding protein 1 0.0288 0.3394 0.3417
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.0197 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.0716 0.0721
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.0197 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0032 0.0197 0.0475
Echinococcus multilocularis expressed conserved protein 0.0092 0.0947 0.0954
Onchocerca volvulus Huntingtin homolog 0.0122 0.1323 0.4476
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0164 0.0396

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.77 M Percent decrease in tonic contractile response in guinea pig ileal longitudinal smooth muscle. ChEMBL. 9599233

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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