Detailed information for compound 1462393

Basic information

Technical information
  • TDR Targets ID: 1462393
  • Name: [2-(tert-butylamino)-2-oxoethyl] 5-bromofuran -2-carboxylate
  • MW: 304.137 | Formula: C11H14BrNO4
  • H donors: 1 H acceptors: 2 LogP: 2.53 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(o1)Br)OCC(=O)NC(C)(C)C
  • InChi: 1S/C11H14BrNO4/c1-11(2,3)13-9(14)6-16-10(15)7-4-5-8(12)17-7/h4-5H,6H2,1-3H3,(H,13,14)
  • InChiKey: BPQOLXIQDDLHQE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(tert-butylamino)-2-oxo-ethyl] 5-bromofuran-2-carboxylate
  • 5-bromo-2-furancarboxylic acid [2-(tert-butylamino)-2-oxoethyl] ester
  • 5-bromofuran-2-carboxylic acid [2-(tert-butylamino)-2-keto-ethyl] ester
  • T0515-9807
  • ZINC03311339

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 glutamate synthase 0.0009 0.0007 0.0023
Leishmania major trypanothione reductase 0.0096 0.2936 1
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0013 0.0141 0.0135
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0018 0.0302 0.1473
Echinococcus granulosus chromobox protein 1 0.0068 0.2015 0.3655
Brugia malayi Protein cec-1. 0.0011 0.0087 0.0296
Onchocerca volvulus 0.0011 0.0087 0.0736
Trichomonas vaginalis chromobox protein, putative 0.0068 0.2015 1
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0011 0.0087 1
Loa Loa (eye worm) glutathione reductase 0.0096 0.2936 1
Echinococcus multilocularis chromobox protein 1 0.0068 0.2015 0.3655
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0242 0.7891 1
Loa Loa (eye worm) CHromoDomain protein family member 0.0013 0.0141 0.0469
Brugia malayi SET domain containing protein 0.0012 0.0108 0.0367
Echinococcus granulosus sulfide:quinone oxidoreductase 0.0009 0.0007 0.0005
Loa Loa (eye worm) helicase 0.0011 0.0087 0.0284
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0018 0.0302 0.1473
Loa Loa (eye worm) hypothetical protein 0.0038 0.1002 0.3403
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0018 0.0302 0.1473
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0009 0.0007 0.0005
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0013 0.0141 0.025
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0011 0.0087 0.0275
Schistosoma mansoni chromobox protein 0.0068 0.2015 0.2009
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0087 0.0401
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0015 0.0203 0.0976
Schistosoma mansoni cpg binding protein 0.0028 0.066 0.0654
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0087 0.0401
Trichomonas vaginalis hypothetical protein 0.0011 0.0087 0.0401
Plasmodium vivax thioredoxin reductase, putative 0.0096 0.2936 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0033 0.0828 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0033 0.0828 0.2803
Trichomonas vaginalis mercuric reductase, putative 0.0033 0.0828 0.409
Treponema pallidum NADH oxidase 0.0033 0.0828 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0033 0.0828 0.2803
Loa Loa (eye worm) hypothetical protein 0.0011 0.0087 0.0284
Echinococcus multilocularis chromodomain helicase DNA binding protein 1 0.0011 0.0087 0.0151
Loa Loa (eye worm) hypothetical protein 0.0011 0.0087 0.0284
Echinococcus multilocularis NADPH:adrenodoxin oxidoreductase 0.0009 0.0007 0.0005
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.0187 0.0897
Trichomonas vaginalis Heterochromatin protein, putative 0.0011 0.0087 0.0401
Echinococcus granulosus Chromo domain 0.0011 0.0087 0.0151
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0018 0.0302 0.1473
Echinococcus multilocularis thioredoxin glutathione reductase 0.0096 0.2936 0.5331
Plasmodium falciparum heterochromatin protein 1 0.0011 0.0087 0.0275
Loa Loa (eye worm) hypothetical protein 0.0011 0.0087 0.0284
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0012 0.0108 0.0101
Plasmodium falciparum chromodomain-helicase-DNA-binding protein 1 homolog, putative 0.0011 0.0087 0.0275
Echinococcus multilocularis Chromo domain 0.0011 0.0087 0.0151
Plasmodium falciparum glutathione reductase 0.0033 0.0828 0.2803
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0033 0.0828 0.1498
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0033 0.0828 0.2803
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0033 0.0828 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0033 0.0828 0.2803
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0218 0.707 0.8958
Trypanosoma cruzi trypanothione reductase, putative 0.0096 0.2936 1
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.2015 0.6857
Schistosoma mansoni chromobox protein 0.0068 0.2015 0.2009
Echinococcus multilocularis geminin 0.0172 0.5505 1
Toxoplasma gondii 'chromo' (CHRromatin Organization MOdifier) domain-containing protein 0.0011 0.0087 0.0275
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.151 0.513
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0087 0.0401
Echinococcus granulosus apoptosis inducing factor 1 mitochondrial 0.0009 0.0007 0.0005
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0018 0.0302 0.1473
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0009 0.0007 0.0005
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0011 0.0087 0.008
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0033 0.0828 1
Schistosoma mansoni chromobox protein 0.0011 0.0087 0.008
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0011 0.0087 0.0401
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0033 0.0828 0.2803
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0087 0.0401
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0242 0.7891 1
Trichomonas vaginalis chromobox protein, putative 0.0011 0.0087 0.0401
Echinococcus granulosus cpg binding protein 0.003 0.0714 0.1291
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0024 0.0531 0.1809
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0033 0.0828 0.0822
Brugia malayi Type III restriction enzyme, res subunit family protein 0.0011 0.0087 0.0296
Brugia malayi Associated with TFs and helicases family protein 0.0011 0.0087 0.0296
Brugia malayi Thioredoxin reductase 0.0096 0.2936 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0011 0.0087 0.0401
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0087 0.0401
Echinococcus granulosus NADPH:adrenodoxin oxidoreductase 0.0009 0.0007 0.0005
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.1725 0.172
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0033 0.0828 0.2803
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0218 0.707 0.8958
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0033 0.0828 0.2803
Brugia malayi NADPH:adrenodoxin oxidoreductase, mitochondrial precursor 0.0009 0.0007 0.0023
Schistosoma mansoni chromobox protein-related (chromobox 1) (heterochromatin 1) 0.0011 0.0087 0.008
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0033 0.0828 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0009 0.0007 0.0023
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0033 0.0828 1
Echinococcus granulosus geminin 0.0172 0.5505 1
Echinococcus granulosus chromodomain helicase DNA binding protein 1 0.0011 0.0087 0.0151
Loa Loa (eye worm) programmed cell death 8 0.0009 0.0007 0.001
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0018 0.0302 0.1473
Toxoplasma gondii chromodomain helicase DNA binding protein CHD1/SWI2/SNF2 0.0011 0.0087 0.0275
Echinococcus granulosus glutamate synthase 0.0009 0.0007 0.0005
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0033 0.0828 0.2803
Echinococcus granulosus thioredoxin glutathione reductase 0.0096 0.2936 0.5331
Mycobacterium tuberculosis Probable dehydrogenase 0.0218 0.707 0.8958
Plasmodium vivax hypothetical protein, conserved 0.0011 0.0087 0.0275
Plasmodium falciparum thioredoxin reductase 0.0096 0.2936 1
Echinococcus granulosus pyridine nucleotide disulfide oxidoreductase 0.0009 0.0007 0.0005
Plasmodium vivax glutathione reductase, putative 0.0096 0.2936 1
Echinococcus granulosus chromobox protein 1 0.0068 0.2015 0.3655
Brugia malayi hypothetical protein 0.0011 0.0087 0.0296
Toxoplasma gondii 'chromo' (CHRromatin Organization MOdifier) domain-containing protein 0.0011 0.0087 0.0275
Loa Loa (eye worm) hypothetical protein 0.0009 0.0007 0.001
Echinococcus multilocularis pyridine nucleotide disulfide oxidoreductase 0.0009 0.0007 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0087 0.0401
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.066 0.2237
Echinococcus multilocularis cpg binding protein 0.003 0.0714 0.1291
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0018 0.0302 0.1473
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0033 0.0828 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0033 0.0828 0.2803
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0087 0.0401
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.0203 0.0976
Schistosoma mansoni hypothetical protein 0.0011 0.0087 0.008
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0087 0.0401
Loa Loa (eye worm) hypothetical protein 0.0011 0.0087 0.0284
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0033 0.0828 0.2803
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0625 0.3077
Plasmodium vivax heterochromatin protein 1, putative 0.0011 0.0087 0.0275
Onchocerca volvulus 0.0012 0.0108 0.0926
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0024 0.0531 0.1809
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0009 0.0007 0.0005
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0033 0.0828 0.2803
Trichomonas vaginalis glutathione reductase, putative 0.0033 0.0828 0.409
Trichomonas vaginalis chromobox protein, putative 0.0011 0.0087 0.0401
Echinococcus granulosus Chromobox protein 3 0.0011 0.0087 0.0151
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0625 0.3077
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0033 0.0828 0.2803
Schistosoma mansoni cpg binding protein 0.003 0.0714 0.0708
Trichomonas vaginalis chromobox protein, putative 0.0068 0.2015 1
Echinococcus multilocularis chromobox protein 2 0.0011 0.0087 0.0151
Brugia malayi Heterochromatin protein 1 0.0068 0.2015 0.6861
Echinococcus multilocularis Chromobox protein 3 0.0011 0.0087 0.0151
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0033 0.0828 0.2803
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0218 0.707 0.8958
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0242 0.7891 1
Trichomonas vaginalis chromobox protein, putative 0.0041 0.11 0.5445
Toxoplasma gondii NADPH-glutathione reductase 0.0033 0.0828 0.2803
Loa Loa (eye worm) hypothetical protein 0.003 0.0723 0.2451
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.11 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0033 0.0828 0.2803
Brugia malayi CXXC zinc finger family protein 0.0028 0.066 0.2247
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0033 0.0828 0.2803
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0033 0.0828 0.2803
Trichomonas vaginalis chromobox protein, putative 0.0041 0.11 0.5445
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0033 0.0828 0.2803
Loa Loa (eye worm) hypothetical protein 0.0011 0.0087 0.0284
Loa Loa (eye worm) pyridine nucleotide-disufhide oxidoreductase 0.0009 0.0007 0.001
Entamoeba histolytica hypothetical protein 0.0011 0.0087 1
Echinococcus multilocularis apoptosis inducing factor 1 mitochondrial 0.0009 0.0007 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.1002 0.4956
Schistosoma mansoni cpg binding protein 0.003 0.0714 0.0708
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0218 0.707 0.8958
Onchocerca volvulus 0.0011 0.0087 0.0736
Brugia malayi Valyl-tRNA synthetase 0.0011 0.0087 0.0296
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0011 0.0087 1
Brugia malayi glutathione reductase 0.0096 0.2936 1
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0013 0.0141 0.025
Brugia malayi chromobox protein homolog 3 0.0038 0.1002 0.3412
Entamoeba histolytica chromodomain-helicase-DNA-binding protein, putative 0.0011 0.0087 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0033 0.0828 0.1498
Trypanosoma brucei trypanothione reductase 0.0096 0.2936 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0096 0.2936 0.3716
Schistosoma mansoni chromobox protein-related (chromobox 1) (heterochromatin 1) 0.0011 0.0087 0.008
Trichomonas vaginalis chromobox protein, putative 0.0011 0.0087 0.0401
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0033 0.0828 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0218 0.707 0.8958
Echinococcus multilocularis chromobox protein 1 0.0068 0.2015 0.3655
Giardia lamblia NADH oxidase lateral transfer candidate 0.0033 0.0828 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0033 0.0828 0.282
Schistosoma mansoni hypothetical protein 0.0172 0.5505 0.5502
Echinococcus multilocularis sulfide:quinone oxidoreductase 0.0009 0.0007 0.0005
Loa Loa (eye worm) hypothetical protein 0.0011 0.0087 0.0284
Brugia malayi M-phase phosphoprotein, mpp8 0.0011 0.0087 0.0296
Plasmodium falciparum glutathione reductase 0.0096 0.2936 1
Trypanosoma cruzi trypanothione reductase, putative 0.0033 0.0828 0.2803
Brugia malayi CHD4 protein 0.0013 0.0141 0.0481
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0018 0.0302 0.1473
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.1002 0.4956
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0033 0.0828 0.1042
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0009 0.0007 0.0005
Echinococcus granulosus chromobox protein 2 0.0011 0.0087 0.0151
Schistosoma mansoni chromobox protein 0.0011 0.0087 0.008
Plasmodium falciparum thioredoxin reductase 0.0033 0.0828 0.2803
Mycobacterium tuberculosis Probable oxidoreductase 0.0242 0.7891 1
Toxoplasma gondii thioredoxin reductase 0.0096 0.2936 1
Mycobacterium tuberculosis Probable reductase 0.0218 0.707 0.8958
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0033 0.0828 1
Onchocerca volvulus 0.003 0.0723 0.655
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0033 0.0828 0.2803
Loa Loa (eye worm) thioredoxin reductase 0.0096 0.2936 1
Entamoeba histolytica hypothetical protein 0.0011 0.0087 1
Entamoeba histolytica hypothetical protein 0.0011 0.0087 1
Onchocerca volvulus 0.0028 0.066 0.5975
Schistosoma mansoni hypothetical protein 0.0172 0.5505 0.5502
Loa Loa (eye worm) hypothetical protein 0.0011 0.0087 0.0284
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.1002 0.9103
Plasmodium vivax hypothetical protein, conserved 0.0011 0.0087 0.0275
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0033 0.0828 0.2803
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0009 0.0007 0.0023
Echinococcus multilocularis glutamate synthase 0.0009 0.0007 0.0005
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0011 0.0087 0.0401

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 50 uM Inhibition RNase H activity of HIV1 reverse transcriptase expressed in Escherichia coli stain BL21(DE3)pLysS ChEMBL. 21193314

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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