Detailed information for compound 1063852

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.415 | Formula: C23H20N2O5
  • H donors: 3 H acceptors: 3 LogP: 3.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)/C=C/C=C/c1ccc2c(c1)OCO2
  • InChi: 1S/C23H20N2O5/c26-22(8-4-1-5-15-9-10-20-21(11-15)30-14-29-20)25-19(23(27)28)12-16-13-24-18-7-3-2-6-17(16)18/h1-11,13,19,24H,12,14H2,(H,25,26)(H,27,28)/b5-1+,8-4+
  • InChiKey: VCTHWLOYQMEKHG-LZSLGQGWSA-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
Schistosoma mansoni cpg binding protein 0.0051 0.0384 0.0379
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0099 0.0792 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0171 0.1397 0.1388
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0014 0.0069 0.0105
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0099 0.0792 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0052 0.0327
Onchocerca volvulus 0.0195 0.1595 1
Trichomonas vaginalis hypothetical protein 0.0006 0.0007 0.0045
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0099 0.0792 0.0782
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0025 0.017 0.0164
Mycobacterium ulcerans D-amino acid oxidase Aao 0.1192 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0052 0.0327
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0099 0.0792 1
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0099 0.0792 0.4368
Toxoplasma gondii histone lysine methyltransferase SET1 0.0097 0.0775 0.9743
Loa Loa (eye worm) hypothetical protein 0.0099 0.0792 0.0782
Echinococcus multilocularis cpg binding protein 0.0054 0.0408 0.0719
Brugia malayi CXXC zinc finger family protein 0.0051 0.0384 0.2691
Trichomonas vaginalis set domain proteins, putative 0.0195 0.1595 1
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0132 0.0872
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0013 0.0064 0.0095
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0132 0.1663
Loa Loa (eye worm) hypothetical protein 0.0099 0.0792 0.0782
Onchocerca volvulus 0.0051 0.0384 0.1503
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase 0.0099 0.0792 0.0669
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase GlpD2 0.0099 0.0792 0.0669
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0012 0.0052 0.0327
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0025 0.017 0.0576
Schistosoma mansoni NAD dehydrogenase 0.0099 0.0792 0.0787
Brugia malayi MH2 domain containing protein 0.0098 0.0777 0.5525
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0099 0.0792 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0099 0.0792 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0132 0.0219
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0099 0.0792 0.0787
Brugia malayi Calcitonin receptor-like protein seb-1 0.0041 0.0298 0.2072
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.005 0.0373 0.0267
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.005 0.0373 0.3652
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0132 0.1604
Schistosoma mansoni ap endonuclease 0.0021 0.0132 0.0126
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0052 0.0327
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0052 0.0327
Schistosoma mansoni smad1 5 8 and 0.0007 0.0011 0.0005
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0132 0.5
Leishmania major hypothetical protein, conserved 0.0099 0.0792 1
Brugia malayi Latrophilin receptor protein 2 0.0013 0.0064 0.0379
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0099 0.0792 1
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0099 0.0792 0.0787
Mycobacterium ulcerans aldehyde dehydrogenase 0.005 0.0373 0.0244
Loa Loa (eye worm) latrophilin receptor protein 2 0.0013 0.0064 0.0053
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0132 0.0386
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0012 0.0052 0.0327
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0099 0.0792 1
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0099 0.0792 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0052 0.0327
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0017 0.0095 0.027
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0014 0.0069 0.0105
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0013 0.0064 0.0095
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0099 0.0792 0.1414
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0024 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0052 0.0327
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0099 0.0792 1
Schistosoma mansoni hypothetical protein 0.0013 0.0064 0.0058
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0041 0.0298 0.2072
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0007 0.0011 0.0005
Plasmodium vivax SET domain protein, putative 0.0025 0.017 0.0576
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0014 0.0069 0.0064
Loa Loa (eye worm) transcription factor SMAD2 0.0098 0.0777 0.0767
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0017 0.0095 0.0153
Mycobacterium ulcerans aldehyde dehydrogenase 0.005 0.0373 0.0244
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.005 0.0373 0.0655
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0099 0.0792 0.4368
Echinococcus granulosus GPCR family 2 0.0013 0.0064 0.0168
Loa Loa (eye worm) MH2 domain-containing protein 0.0098 0.0777 0.0767
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0132 0.0121
Schistosoma mansoni d-amino acid oxidase 0.1192 1 1
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0099 0.0792 0.2498
Schistosoma mansoni hypothetical protein 0.0334 0.2771 0.2767
Mycobacterium ulcerans thiamine biosynthesis oxidoreductase ThiO 0.0099 0.0792 0.0669
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0099 0.0792 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0025 0.017 0.0287
Echinococcus granulosus histone lysine methyltransferase setb 0.0025 0.017 0.0508
Schistosoma mansoni aldehyde dehydrogenase 0.005 0.0373 0.0368
Loa Loa (eye worm) hypothetical protein 0.0025 0.017 0.0159
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0662 0.5537 1
Schistosoma mansoni hypothetical protein 0.0028 0.019 0.0184
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0013 0.0064 0.0379
Brugia malayi RE18450p 0.0099 0.0792 0.5637
Loa Loa (eye worm) histone methyltransferase 0.0017 0.0095 0.0084
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0012 0.0052 0.0327
Echinococcus multilocularis neuropeptide s receptor 0.0378 0.3138 0.5659
Trichomonas vaginalis helicase, putative 0.0012 0.0052 0.0327
Schistosoma mansoni Smad4 0.0007 0.0011 0.0005
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0012 0.0052 0.0327
Mycobacterium tuberculosis Possible thiamine biosynthesis oxidoreductase ThiO 0.0099 0.0792 0.0731
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0132 0.1604
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0132 0.0826
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0099 0.0792 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0025 0.017 0.0164
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0099 0.0792 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.005 0.0373 0.0244
Toxoplasma gondii aldehyde dehydrogenase 0.005 0.0373 0.3652
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0025 0.017 0.0164
Echinococcus multilocularis GPCR, family 2 0.0013 0.0064 0.0095
Brugia malayi cDNA sequence BC016226 0.0099 0.0792 0.5637
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0132 0.1663
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0012 0.0052 0.0327
Echinococcus multilocularis neuropeptide receptor A26 0.0378 0.3138 0.5659
Echinococcus granulosus cpg binding protein 0.0054 0.0408 0.1271
Schistosoma mansoni cpg binding protein 0.0054 0.0408 0.0403
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0132 0.1663
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0099 0.0792 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0099 0.0792 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.005 0.0373 0.1158
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0099 0.0792 0.2498
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0109 0.0872 0.0867
Schistosoma mansoni ap endonuclease 0.0021 0.0132 0.0126
Echinococcus granulosus mixed lineage leukemia protein mll 0.0014 0.0069 0.0186
Brugia malayi F/Y-rich N-terminus family protein 0.0016 0.0094 0.0596
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0099 0.0792 0.1414
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.1192 1 1
Schistosoma mansoni smad1 5 8 and 0.0007 0.0011 0.0005
Schistosoma mansoni hypothetical protein 0.0013 0.0064 0.0058
Echinococcus granulosus dnaJ subfamily B 0.0334 0.2771 0.8824
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0132 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.1093 0.9163 1
Onchocerca volvulus Putative fad oxidoreductase 0.0099 0.0792 0.4368
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0052 0.0327
Loa Loa (eye worm) hypothetical protein 0.0013 0.0064 0.0053
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0099 0.0792 0.5637
Brugia malayi Pre-SET motif family protein 0.0025 0.017 0.1146
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0013 0.0064 0.0168
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0013 0.0064 0.0168
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0052 0.0327
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0099 0.0792 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.019 0.0179
Leishmania major hypothetical protein, conserved 0.0099 0.0792 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0099 0.0792 0.0669
Brugia malayi Pre-SET motif family protein 0.0171 0.1397 1
Echinococcus granulosus neuropeptide receptor A26 0.0378 0.3138 1
Echinococcus multilocularis dnaJ subfamily B 0.0334 0.2771 0.4994
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0099 0.0792 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0025 0.017 0.0287
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0012 0.0052 0.0327
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0132 0.0826
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0052 0.0327
Schistosoma mansoni fad oxidoreductase 0.0099 0.0792 0.0787
Schistosoma mansoni aldehyde dehydrogenase 0.005 0.0373 0.0368
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0007 0.0045
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0023 0.0153 0.0454
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0014 0.0069 0.0186
Chlamydia trachomatis D-amino acid dehydrogenase 0.0099 0.0792 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0298 0.0287
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0007 0.0045
Schistosoma mansoni cpg binding protein 0.0054 0.0408 0.0403
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0012 0.0052 0.0327
Loa Loa (eye worm) hypothetical protein 0.0099 0.0792 0.0782
Schistosoma mansoni fad oxidoreductase 0.0099 0.0792 0.0787
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0099 0.0792 0.5637
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0025 0.017 0.0164
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0099 0.0792 1
Schistosoma mansoni smad 0.0007 0.0011 0.0005
Brugia malayi latrophilin 2 splice variant baaae 0.0028 0.019 0.1289
Toxoplasma gondii hypothetical protein 0.0099 0.0792 1
Echinococcus granulosus neuropeptide s receptor 0.0378 0.3138 1
Schistosoma mansoni hypothetical protein 0.0013 0.0064 0.0058
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0012 0.0052 0.0327
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0041 0.0298 0.0287
Schistosoma mansoni hypothetical protein 0.0013 0.0064 0.0058
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0099 0.0792 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0051 0.0384 0.0373
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0099 0.0792 1
Schistosoma mansoni smad1 5 8 and 0.0007 0.0011 0.0005

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 3.6 % Cytotoxicity against human PBMC at IC50 concentration after 48 hrs by MTT assay ChEMBL. 20546981
Activity (ADMET) = 10 % Cytotoxicity against human PBMC at 2 times IC50 concentration after 48 hrs by MTT assay ChEMBL. 20546981
IC50 (functional) = 0.236 mM Antileishmanial activity against Leishmania donovani amastigotes after 48 hrs by MTT assay ChEMBL. 20546981
IC50 (functional) = 1.025 mM Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs by MTT assay ChEMBL. 20546981

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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