Detailed information for compound 1821474

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.378 | Formula: C19H20FN3O4
  • H donors: 2 H acceptors: 3 LogP: 4.41 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1[N+](=O)[O-])N[C@@H]1CC[C@H](CC1)Oc1ccc(cc1)F
  • InChi: 1S/C19H20FN3O4/c20-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)21-19(24)22-17-3-1-2-4-18(17)23(25)26/h1-6,9-10,14,16H,7-8,11-12H2,(H2,21,22,24)/t14-,16-
  • InChiKey: MKLDZCCNVHZDQQ-KOMQPUFPSA-N  

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 F/Y-rich N-terminus family protein 0.001 0.0936 0.1186
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0004 0.0071 0.0265
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.268 1
Onchocerca volvulus 0.0034 0.4403 1
Echinococcus multilocularis cpg binding protein 0.0036 0.4688 0.6332
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Schistosoma mansoni carbon catabolite repressor protein 0.0004 0.0071 0.0071
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0071 0.0199
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 0.1969
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.268 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.7362 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.7362 0.7362
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0071 0.0199
Plasmodium falciparum endonuclease/exonuclease/phosphatase family protein, putative 0.0004 0.0071 0.0265
Plasmodium falciparum DNase I-like protein, putative 0.0004 0.0071 0.0265
Schistosoma mansoni cpg binding protein 0.0036 0.4688 0.4688
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0956 0.1213
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.268 0.3578
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.4403 0.5942
Schistosoma mansoni ap endonuclease 0.0022 0.268 0.268
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.7362 0.7362
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.268 1
Trichomonas vaginalis Phospholipase C precursor, putative 0.0004 0.0071 0.0199
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.268 1
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0004 0.0071 0.0265
Entamoeba histolytica sphingomyelinase C precursor, putative 0.0004 0.0071 0.0265
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0542 0.1969
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Trichomonas vaginalis helicase, putative 0.0008 0.0542 0.1969
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1969
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.268 1
Schistosoma mansoni nocturnin 0.0004 0.0071 0.0071
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1969
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0004 0.0071 0.0199
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0004 0.0071 0.0199
Schistosoma mansoni cpg binding protein 0.0034 0.4403 0.4403
Brugia malayi CXXC zinc finger family protein 0.0034 0.4403 0.5942
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0004 0.0071 0.0199
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.268 0.3578
Schistosoma mansoni synaptojanin 0.0004 0.0071 0.0071
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Toxoplasma gondii exonuclease III APE 0.0022 0.268 0.2966
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.268 0.3578
Schistosoma mansoni cpg binding protein 0.0036 0.4688 0.4688
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.268 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.7362 1
Plasmodium falciparum carbon catabolite repressor protein 4, putative 0.0004 0.0071 0.0265
Schistosoma mansoni ap endonuclease 0.0022 0.268 0.268
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.7362 0.7362
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Echinococcus granulosus cpg binding protein 0.0036 0.4688 0.6332
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1969
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1969
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.7362 1
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0004 0.0071 0.0265
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0004 0.0071 0.0265
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Schistosoma mansoni hypothetical protein 0.0004 0.0071 0.0071
Schistosoma mansoni neutral sphingomyelinase 0.0004 0.0071 0.0071
Loa Loa (eye worm) histone methyltransferase 0.001 0.0956 0.1213
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1969
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.268 1
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0004 0.0071 0.0199
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0004 0.0071 0.0265
Toxoplasma gondii histone lysine methyltransferase SET1 0.0064 0.8869 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.268 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.268 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0542 0.1969
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.268 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.268 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.268 1
Schistosoma mansoni cript-related 0.0004 0.0071 0.0071
Entamoeba histolytica inositol polyphosphate 5-phosphatase, putative 0.0004 0.0071 0.0265
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0651 0.0796
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.268 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.7362 1
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0004 0.0071 0.0199
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Plasmodium falciparum exodeoxyribonuclease III, putative 0.0004 0.0071 0.0265
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0651 0.0796
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0651 0.0796
Plasmodium falciparum carbon catabolite repressor protein 4, putative 0.0004 0.0071 0.0265
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0127 0.0127
Schistosoma mansoni synaptojanin 0.0004 0.0071 0.0071
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0651 0.0796
Entamoeba histolytica endonuclease/exonuclease/phosphatase family protein 0.0004 0.0071 0.0265
Schistosoma mansoni ocrl type II inositol 5-phosphatase 0.0004 0.0071 0.0071
Entamoeba histolytica endonuclease/exonuclease/phosphatase domain containing protein 0.0004 0.0071 0.0265
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.268 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0651 0.0651
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0956 0.1213
Entamoeba histolytica inositol polyphosphate-5-phosphatase, putative 0.0004 0.0071 0.0265
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0071 0.0199
Entamoeba histolytica endonuclease/exonuclease/phosphatase domain containing protein 0.0004 0.0071 0.0265
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.268 0.3578
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.7362 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0542 0.1969
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.7362 1

Activities

Activity type Activity value Assay description Source Reference
Ratio (binding) = 2.23 Activation of HRI in human CRL-2813-pBISA-DL(ATF-4) reporter cells assessed as reduction of ternary complex at 30 uM by dual-luciferase reporter gene assay relative to control ChEMBL. 24261904

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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