Detailed information for compound 1731007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 284.234 | Formula: C13H11F3N2O2
  • H donors: 2 H acceptors: 2 LogP: 2.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]nc(cc1O)CCc1ccccc1C(F)(F)F
  • InChi: 1S/C13H11F3N2O2/c14-13(15,16)10-4-2-1-3-8(10)5-6-9-7-11(19)12(20)18-17-9/h1-4,7H,5-6H2,(H,17,19)(H,18,20)
  • InChiKey: KRZDWEDLOFEVQC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens D-amino-acid oxidase Starlite/ChEMBL References
Rattus norvegicus D-amino-acid oxidase Starlite/ChEMBL References
Mus musculus D-amino acid oxidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127583 All targets in OG5_127583
Schistosoma mansoni d-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Candida albicans putative d-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Schistosoma japonicum ko:K00272 D-aspartate oxidase [EC1.4.3.1], putative Get druggable targets OG5_127583 All targets in OG5_127583
Mycobacterium ulcerans D-amino acid oxidase Aao Get druggable targets OG5_127583 All targets in OG5_127583
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO Get druggable targets OG5_127583 All targets in OG5_127583
Candida albicans D-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Candida albicans D-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao Get druggable targets OG5_127583 All targets in OG5_127583
Candida albicans putative d-amino acid oxidase Get druggable targets OG5_127583 All targets in OG5_127583
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium ulcerans D-amino acid oxidase Aao D-amino-acid oxidase   346 aa 382 aa 24.1 %
Mycobacterium ulcerans D-amino acid oxidase Aao D-amino-acid oxidase 347 aa 378 aa 24.6 %
Onchocerca volvulus Unconventional prefoldin RPB5 interactor 1 homolog D-amino-acid oxidase   346 aa 350 aa 31.1 %
Mycobacterium ulcerans D-amino acid oxidase Aao D-amino acid oxidase 345 aa 381 aa 23.4 %
Candida albicans similar to putative d-amino acid oxidase D-amino-acid oxidase   346 aa 388 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei PAB1-binding protein , putative 0.0021 0.0307 0.3814
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0035 0.0585
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0022 0.032 0.3974
Schistosoma mansoni smad1 5 8 and 0.0007 0.0059 0.0059
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0035 0.0585
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0049 0.0778 1
Echinococcus multilocularis ferritin 0.0007 0.0064 0.007
Treponema pallidum bacterioferrin (TpF1) 0.0007 0.0064 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0778 0.0773
Schistosoma mansoni ferritin light chain 0.0007 0.0064 0.0064
Loa Loa (eye worm) MH2 domain-containing protein 0.0007 0.0059 0.0053
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0069 0.0079
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0035 0.0585
Brugia malayi RE18450p 0.0049 0.0778 0.4614
Echinococcus granulosus expressed protein 0.0007 0.0064 0.007
Loa Loa (eye worm) Smad1 0.0007 0.0059 0.0053
Loa Loa (eye worm) hypothetical protein 0.0049 0.0778 0.0773
Loa Loa (eye worm) latrophilin receptor protein 2 0.0013 0.017 0.0164
Echinococcus multilocularis mothers against decapentaplegic 5 0.0007 0.0059 0.0062
Trichomonas vaginalis flap endonuclease-1, putative 0.0022 0.032 1
Mycobacterium leprae Probable cholesterol oxidase precursor ChoD (cholesterol-O2 oxidoreductase) 0.0049 0.0778 0.0719
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0049 0.0778 1
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0049 0.0778 0.4614
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0069 0.0079
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0007 0.0059 0.0062
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0022 0.032 0.3974
Echinococcus multilocularis neuropeptide receptor A26 0.0392 0.6683 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0021 0.0307 0.3814
Echinococcus granulosus flap endonuclease 1 0.0022 0.032 0.0454
Schistosoma mansoni flap endonuclease-1 0.002 0.0283 0.0283
Plasmodium vivax ataxin-2 like protein, putative 0.0021 0.0307 0.3814
Loa Loa (eye worm) hypothetical protein 0.0049 0.0778 0.0773
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0035 0.0585
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0049 0.0778 0.0719
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0584 1 1
Toxoplasma gondii hypothetical protein 0.0049 0.0778 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.017 0.0164
Brugia malayi MH2 domain containing protein 0.0101 0.1681 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0042 0.0667 0.3948
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0035 0.0585
Schistosoma mansoni smad 0.0007 0.0059 0.0059
Leishmania major hypothetical protein, conserved 0.0049 0.0778 1
Plasmodium vivax flap endonuclease 1, putative 0.0022 0.032 0.3974
Schistosoma mansoni cpg binding protein 0.0024 0.0359 0.0359
Schistosoma mansoni hypothetical protein 0.001 0.0105 0.0105
Brugia malayi Calcitonin receptor-like protein seb-1 0.0042 0.0667 0.3948
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0007 0.0059 0.0059
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0049 0.0778 0.0778
Brugia malayi XPG I-region family protein 0.0004 0.0017 0.0069
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0013 0.017 0.0229
Schistosoma mansoni ferritin 0.0007 0.0064 0.0064
Brugia malayi Latrophilin receptor protein 2 0.0013 0.017 0.0981
Loa Loa (eye worm) MH2 domain-containing protein 0.0101 0.1681 0.1676
Loa Loa (eye worm) hypothetical protein 0.0042 0.0667 0.0662
Schistosoma mansoni cpg binding protein 0.0026 0.0383 0.0383
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase 0.0049 0.0778 0.0719
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0042 0.0667 0.0662
Schistosoma mansoni fad oxidoreductase 0.0049 0.0778 0.0778
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0049 0.0778 1
Brugia malayi F/Y-rich N-terminus family protein 0.0007 0.0068 0.0372
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0584 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0021 0.0307 0.3814
Schistosoma mansoni fad oxidoreductase 0.0049 0.0778 0.0778
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0006 0.0044 0.004
Loa Loa (eye worm) transcription factor SMAD2 0.0101 0.1681 0.1676
Mycobacterium leprae Possible thiamine biosynthesis oxidoreductase ThiO 0.0049 0.0778 0.0719
Echinococcus multilocularis smad 0.0007 0.0059 0.0062
Schistosoma mansoni ferritin 0.0007 0.0064 0.0064
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0049 0.0778 1
Mycobacterium tuberculosis Possible thiamine biosynthesis oxidoreductase ThiO 0.0049 0.0778 0.0786
Echinococcus granulosus cpg binding protein 0.0026 0.0383 0.0548
Schistosoma mansoni Smad4 0.0007 0.0059 0.0059
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0049 0.0778 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0013 0.017 0.0229
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0035 0.0585
Echinococcus granulosus mothers against decapentaplegic 5 0.0007 0.0059 0.0062
Trichomonas vaginalis ferritin, putative 0.0007 0.0064 0.1535
Schistosoma mansoni hypothetical protein 0.0013 0.017 0.017
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.001 0.0105 0.0132
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0035 0.0585
Giardia lamblia Flap structure-specific endonuclease 0.0022 0.032 0.3974
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0022 0.032 0.3974
Plasmodium falciparum flap endonuclease 1 0.0022 0.032 0.3974
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0013 0.017 0.0981
Chlamydia trachomatis D-amino acid dehydrogenase 0.0049 0.0778 0.5
Brugia malayi cDNA sequence BC016226 0.0049 0.0778 0.4614
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0049 0.0778 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0046 0.0733 0.9406
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0049 0.0778 0.1142
Schistosoma mansoni ferritin 0.0007 0.0064 0.0064
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0035 0.0585
Leishmania major hypothetical protein, conserved 0.0021 0.0307 0.3814
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0049 0.0778 0.0778
Mycobacterium ulcerans thiamine biosynthesis oxidoreductase ThiO 0.0049 0.0778 0.0719
Schistosoma mansoni cpg binding protein 0.0026 0.0383 0.0383
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0049 0.0778 1
Onchocerca volvulus Putative fad oxidoreductase 0.0049 0.0778 1
Loa Loa (eye worm) XPG I-region family protein 0.0004 0.0017 0.0012
Schistosoma mansoni NAD dehydrogenase 0.0049 0.0778 0.0778
Echinococcus multilocularis Smad4 0.0007 0.0059 0.0062
Loa Loa (eye worm) hypothetical protein 0.0029 0.0437 0.0432
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0006 0.0044 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0035 0.0585
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0022 0.032 0.3974
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0049 0.0778 0.1142
Brugia malayi MH1 domain containing protein 0.0007 0.0059 0.0316
Echinococcus granulosus GPCR family 2 0.0013 0.017 0.0229
Echinococcus granulosus mixed lineage leukemia protein mll 0.0006 0.0044 0.004
Entamoeba histolytica Flap nuclease, putative 0.0022 0.032 0.3974
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0049 0.0778 0.4614
Schistosoma mansoni hypothetical protein 0.0013 0.017 0.017
Loa Loa (eye worm) MH1 domain-containing protein 0.0007 0.0059 0.0053
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0035 0.0585
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0049 0.0778 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0035 0.0585
Echinococcus multilocularis cpg binding protein 0.0026 0.0383 0.0548
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0049 0.0778 1
Schistosoma mansoni ferritin 0.0007 0.0064 0.0064
Brugia malayi Flap endonuclease-1 0.0022 0.032 0.1875
Echinococcus granulosus ferritin 0.0007 0.0064 0.007
Schistosoma mansoni exonuclease 0.0004 0.0017 0.0017
Brugia malayi MH1 domain containing protein 0.0007 0.0059 0.0316
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0049 0.0778 0.0773
Echinococcus granulosus neuropeptide s receptor 0.0392 0.6683 1
Echinococcus multilocularis flap endonuclease 1 0.0022 0.032 0.0454
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0035 0.0585
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0006 0.0044 0.004
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0035 0.0585
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0049 0.0778 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0307 0.0302
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0013 0.017 0.0229
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0049 0.0778 0.1142
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase GlpD2 0.0049 0.0778 0.0719
Loa Loa (eye worm) CXXC zinc finger family protein 0.0024 0.0359 0.0353
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0049 0.0778 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0049 0.0778 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0013 0.017 0.0229
Schistosoma mansoni hypothetical protein 0.0029 0.0437 0.0437
Brugia malayi latrophilin 2 splice variant baaae 0.0029 0.0437 0.2575
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family 0.0004 0.0017 0.0017
Echinococcus multilocularis neuropeptide s receptor 0.0392 0.6683 1
Schistosoma mansoni ferritin light chain 0.0007 0.0064 0.0064
Echinococcus multilocularis GPCR, family 2 0.0013 0.017 0.0229
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0049 0.0778 1
Brugia malayi CXXC zinc finger family protein 0.0024 0.0359 0.2108
Loa Loa (eye worm) flap endonuclease-1 0.0022 0.032 0.0314
Brugia malayi hypothetical protein 0.0021 0.0307 0.1802
Brugia malayi MH2 domain containing protein 0.0007 0.0059 0.0316
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0049 0.0778 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.0017 0.0012
Brugia malayi hypothetical protein 0.0014 0.0177 0.1025
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0035 0.0585
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0049 0.0778 1
Schistosoma mansoni hypothetical protein 0.0013 0.017 0.017
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.001 0.0105 0.0132
Trichomonas vaginalis helicase, putative 0.0006 0.0035 0.0585
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0049 0.0778 1
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family member 0.0004 0.0017 0.0017
Echinococcus granulosus TGF beta signal transducer SmadC 0.0007 0.0059 0.0062
Brugia malayi Smad1 0.0007 0.0059 0.0316
Echinococcus multilocularis dnaJ subfamily B 0.0346 0.5904 0.8832
Echinococcus granulosus Smad4 0.0007 0.0059 0.0062
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0007 0.0064 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0021 0.0307 0.3814
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0049 0.0778 1
Schistosoma mansoni hypothetical protein 0.0346 0.5904 0.5904
Echinococcus granulosus neuropeptide receptor A26 0.0392 0.6683 1
Leishmania major hypothetical protein, conserved 0.0049 0.0778 1
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0049 0.0778 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0052 0.0828 0.0828
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0006 0.0044 0.004
Plasmodium falciparum ataxin-2 like protein, putative 0.0021 0.0307 0.3814
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0049 0.0778 1
Schistosoma mansoni smad1 5 8 and 0.0007 0.0059 0.0059
Schistosoma mansoni smad1 5 8 and 0.0007 0.0059 0.0059
Schistosoma mansoni apoferritin-2 0.0007 0.0064 0.0064
Trypanosoma cruzi PAB1-binding protein , putative 0.0021 0.0307 0.3814
Echinococcus multilocularis expressed protein 0.0007 0.0064 0.007
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0049 0.0778 1
Echinococcus granulosus smad 0.0007 0.0059 0.0062
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0049 0.0778 1
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0536 0.9161 1
Echinococcus granulosus dnaJ subfamily B 0.0346 0.5904 0.8832
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0035 0.0585
Schistosoma mansoni hypothetical protein 0.0013 0.017 0.017
Brugia malayi MH2 domain containing protein 0.0007 0.0059 0.0316
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0035 0.0585
Schistosoma mansoni d-amino acid oxidase 0.0584 1 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.0017 0.0012
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0049 0.0778 0.1142
Loa Loa (eye worm) histone methyltransferase 0.0008 0.0069 0.0064
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0035 0.0585
Schistosoma mansoni apoferritin-2 0.0007 0.0064 0.0064

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.1 nM Inhibition of mouse full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis ChEMBL. 23566269
IC50 (binding) = 8.4 nM Inhibition of human recombinant DAAO after 30 mins by plate reader analysis ChEMBL. 23566269
IC50 (binding) = 8.4 nM Inhibition Assay BINDINGDB. No reference
IC50 (binding) = 14 nM Inhibition of human full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis ChEMBL. 23566269
IC50 (binding) = 14 nM Inhibition Assay BINDINGDB. No reference
IC50 (binding) = 41 nM Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis ChEMBL. 23566269
IC50 (binding) = 45 nM In Vitro DAAO Enzyme Assay BINDINGDB. No reference

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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