Detailed information for compound 105856

Basic information

Technical information
  • TDR Targets ID: 105856
  • Name: 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5- bromo-1H-pyrimidine-2,4-dione chloride
  • MW: 322.546 | Formula: C8H9BrClN5O2
  • H donors: 4 H acceptors: 2 LogP: 0.26 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c(=O)c(c([nH]1)C[n+]1cc[nH]c1N)Br.[Cl-]
  • InChi: 1S/C8H8BrN5O2.ClH/c9-5-4(12-8(16)13-6(5)15)3-14-2-1-11-7(14)10;/h1-2H,3H2,(H4,10,11,12,13,15,16);1H
  • InChiKey: CJSYUYZFCFZAKC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-[(2-azanyl-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride
  • 6-[(2-amino-1H-imidazol-3-ium-3-yl)methyl]-5-bromo-uracil chloride
  • 6-[(2-amino-3H-imidazol-1-ium-1-yl)methyl]-5-bromo-1H-pyrimidine-2,4-dione chloride
  • 6-[(2-amino-3H-imidazol-1-ium-1-yl)methyl]-5-bromo-uracil chloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thymidine phosphorylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus multilocularis thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Mycobacterium ulcerans thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus granulosus thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
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 FTZ F1 nuclear receptor protein 0.0013 0.0094 0.0094
Echinococcus multilocularis GPCR, family 2 0.0012 0.0068 0.0068
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0013 0.0094 0.0295
Schistosoma mansoni thyroid hormone receptor 0.0013 0.0094 0.0295
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0007 0.001 0.0032
Schistosoma mansoni hypothetical protein 0.0036 0.039 0.1228
Brugia malayi CXXC zinc finger family protein 0.0029 0.0294 0.107
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0013 0.0094 0.0295
Schistosoma mansoni hypothetical protein 0.0012 0.0068 0.0216
Loa Loa (eye worm) MH2 domain-containing protein 0.0015 0.0109 0.0345
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0017 0.0141 0.0513
Schistosoma mansoni cpg binding protein 0.003 0.0316 0.0995
Loa Loa (eye worm) hypothetical protein 0.0007 0.0003 0.0009
Loa Loa (eye worm) hypothetical protein 0.0008 0.0023 0.0073
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0013 0.0094 0.0094
Schistosoma mansoni smad1 5 8 and 0.0015 0.0109 0.0345
Brugia malayi MH2 domain containing protein 0.0015 0.0109 0.0398
Loa Loa (eye worm) MH2 domain-containing protein 0.0215 0.275 0.8665
Loa Loa (eye worm) nuclear factor I 0.0008 0.0023 0.0073
Onchocerca volvulus Protein ultraspiracle homolog 0.0013 0.0094 0.3181
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0013 0.0094 0.0295
Echinococcus granulosus snurportin 1 0.0247 0.3173 0.3173
Echinococcus granulosus mothers against decapentaplegic 6 0.0007 0.0003 0.0003
Schistosoma mansoni steroid hormone receptor ad4bp 0.0013 0.0094 0.0295
Trypanosoma brucei importin beta-1 subunit, putative 0.0023 0.0222 1
Entamoeba histolytica hypothetical protein 0.0036 0.039 1
Brugia malayi hypothetical protein 0.0007 0.001 0.0036
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0012 0.0068 0.0068
Leishmania major importin beta-1 subunit, putative 0.0019 0.0164 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.0389 0.1225
Echinococcus granulosus ecdysone induced protein 78C 0.0013 0.0094 0.0094
Loa Loa (eye worm) hypothetical protein 0.0013 0.0094 0.0295
Echinococcus granulosus GTP binding nuclear protein Ran 0.0017 0.0141 0.0141
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0036 0.0389 0.0389
Brugia malayi nuclear hormone receptor 0.0013 0.0094 0.034
Schistosoma mansoni cpg binding protein 0.003 0.0316 0.0995
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.001 0.001
Toxoplasma gondii HEAT repeat-containing protein 0.0023 0.0222 0.164
Loa Loa (eye worm) latrophilin receptor protein 2 0.0012 0.0068 0.0216
Loa Loa (eye worm) hypothetical protein 0.0013 0.0094 0.0295
Trichomonas vaginalis ran, putative 0.0017 0.0141 0.8588
Brugia malayi MH2 domain containing protein 0.0007 0.0003 0.001
Entamoeba histolytica hypothetical protein 0.0019 0.0164 0.0919
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0012 0.0068 0.0068
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0013 0.0094 0.0295
Echinococcus granulosus mothers against decapentaplegic 2 0.0007 0.0003 0.0003
Loa Loa (eye worm) MH2 domain-containing protein 0.0007 0.0003 0.0009
Echinococcus granulosus smad 0.0015 0.0109 0.0109
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.0389 0.1225
Brugia malayi Latrophilin receptor protein 2 0.0012 0.0068 0.0249
Brugia malayi latrophilin 2 splice variant baaae 0.0025 0.0245 0.0891
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0013 0.0094 0.0094
Echinococcus multilocularis thyroid hormone receptor alpha 0.0013 0.0094 0.0094
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0013 0.0094 0.034
Onchocerca volvulus 0.0029 0.0294 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0015 0.0109 0.0109
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.001 0.001
Trichomonas vaginalis importin beta-1, putative 0.0019 0.0164 1
Entamoeba histolytica hypothetical protein 0.0036 0.039 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.0389 0.1225
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.001 0.001
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0013 0.0094 0.034
Brugia malayi photoreceptor-specific nuclear receptor 0.0013 0.0094 0.034
Schistosoma mansoni importin beta-1 0.0023 0.0222 0.0698
Schistosoma mansoni thyroid hormone receptor 0.0013 0.0094 0.0295
Plasmodium vivax importin-beta 2, putative 0.0023 0.0222 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0036 0.0397 0.1443
Loa Loa (eye worm) hypothetical protein 0.0013 0.0094 0.0295
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0015 0.0109 0.0345
Loa Loa (eye worm) hypothetical protein 0.0013 0.0094 0.0295
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0036 0.0389 0.1225
Schistosoma mansoni retinoic acid receptor RXR 0.0013 0.0094 0.0295
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0017 0.0141 0.0444
Schistosoma mansoni smad1 5 8 and 0.0015 0.0109 0.0345
Brugia malayi ecdysteroid receptor 0.0013 0.0094 0.034
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.039 0.1228
Loa Loa (eye worm) MH1 domain-containing protein 0.0015 0.0109 0.0345
Onchocerca volvulus 0.0013 0.0094 0.3181
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0007 0.001 0.0032
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0007 0.001 0.0032
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.039 0.039
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0012 0.0068 0.0249
Brugia malayi nuclear receptor RXR 0.0007 0.001 0.0036
Loa Loa (eye worm) hypothetical protein 0.0013 0.0094 0.0295
Brugia malayi steroid hormone receptor 0.0013 0.0094 0.034
Loa Loa (eye worm) steroid hormone receptor 0.0013 0.0094 0.0295
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0013 0.0094 0.0094
Brugia malayi Smad1 0.0015 0.0109 0.0398
Brugia malayi RNA, U transporter 1 0.0066 0.0784 0.2851
Loa Loa (eye worm) hypothetical protein 0.0013 0.0094 0.0295
Echinococcus multilocularis FTZ F1 alpha 0.0013 0.0094 0.0094
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0007 0.001 0.001
Loa Loa (eye worm) MH1 domain-containing protein 0.0007 0.0003 0.0009
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0012 0.0068 0.0068
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0013 0.0094 0.0295
Loa Loa (eye worm) hypothetical protein 0.0007 0.001 0.0032
Schistosoma mansoni coup transcription factor 0.0013 0.0094 0.0295
Brugia malayi Nuclear hormone receptor-like 1 0.0013 0.0094 0.034
Brugia malayi MH1 domain containing protein 0.0015 0.0109 0.0398
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0036 0.0397 0.1251
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0013 0.0094 0.0094
Brugia malayi MH1 domain containing protein 0.0008 0.0023 0.0084
Trypanosoma cruzi importin beta-1 subunit, putative 0.0019 0.0164 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0023 0.0222 0.0698
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0013 0.0094 0.0094
Loa Loa (eye worm) hypothetical protein 0.0013 0.0094 0.0295
Brugia malayi Nuclear hormone receptor-like 1 0.0007 0.001 0.0036
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0007 0.0003 0.0093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0013 0.0094 0.0295
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0013 0.0094 0.0094
Brugia malayi nuclear receptor NHR-88 0.0013 0.0094 0.034
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0294 0.0927
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0036 0.0389 0.0389
Echinococcus multilocularis cpg binding protein 0.003 0.0316 0.0316
Schistosoma mansoni hypothetical protein 0.0012 0.0068 0.0216
Brugia malayi MH2 domain containing protein 0.0015 0.0109 0.0398
Echinococcus multilocularis mothers against decapentaplegic 6 0.0007 0.0003 0.0003
Echinococcus granulosus GPCR family 2 0.0012 0.0068 0.0068
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0013 0.0094 0.0094
Brugia malayi Calcitonin receptor-like protein seb-1 0.0036 0.0397 0.1443
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.0718 0.2262
Loa Loa (eye worm) hypothetical protein 0.0036 0.0397 0.1251
Loa Loa (eye worm) Smad1 0.0015 0.0109 0.0345
Brugia malayi Importin beta-1 subunit 0.0023 0.0222 0.0806
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.001 0.0032
Brugia malayi Nuclear hormone receptor-like 1 0.0007 0.001 0.0036
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0013 0.0094 0.034
Loa Loa (eye worm) hypothetical protein 0.0007 0.001 0.0032
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.039 0.039
Schistosoma mansoni hypothetical protein 0.0012 0.0068 0.0216
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0013 0.0094 0.0094
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0247 0.3173 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0007 0.001 0.001
Schistosoma mansoni RAR-like nuclear receptor 0.0013 0.0094 0.0295
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0012 0.0068 0.0068
Schistosoma mansoni hypothetical protein 0.0012 0.0068 0.0216
Onchocerca volvulus Bile acid receptor homolog 0.0013 0.0094 0.3181
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0013 0.0094 0.0295
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0013 0.0094 0.0295
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0033 0.0033
Echinococcus multilocularis smad 0.0015 0.0109 0.0109
Echinococcus multilocularis mothers against decapentaplegic 5 0.0015 0.0109 0.0109
Schistosoma mansoni ran 0.0017 0.0141 0.0444
Mycobacterium ulcerans thymidine phosphorylase 0.0765 1 1
Schistosoma mansoni cpg binding protein 0.0029 0.0294 0.0927
Echinococcus granulosus cpg binding protein 0.003 0.0316 0.0316
Brugia malayi Steroid receptor seven-up type 2 0.0013 0.0094 0.034
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0033 0.0105
Brugia malayi MH1 domain containing protein 0.0015 0.0109 0.0398
Echinococcus multilocularis Smad4 0.0015 0.0109 0.0109
Echinococcus multilocularis snurportin 1 0.0247 0.3173 0.3173
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0017 0.0141 0.0141
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.2763 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0013 0.0094 0.0295
Echinococcus multilocularis importin subunit beta 1 0.0023 0.0222 0.0222
Echinococcus granulosus FTZ F1 alpha 0.0013 0.0094 0.0094
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0013 0.0094 0.034
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 1 1
Echinococcus multilocularis mothers against decapentaplegic 2 0.0007 0.0003 0.0003
Echinococcus multilocularis ecdysone induced protein 78C 0.0013 0.0094 0.0094
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.0632 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0013 0.0094 0.0295
Schistosoma mansoni Smad4 0.0015 0.0109 0.0345
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0017 0.0141 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0013 0.0094 0.0295
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0013 0.0094 0.034
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0013 0.0094 0.034
Schistosoma mansoni Smad4 0.0007 0.0003 0.0009
Plasmodium falciparum importin beta, putative 0.0023 0.0222 1
Schistosoma mansoni hypothetical protein 0.0247 0.3173 1
Schistosoma mansoni smad 0.0007 0.0003 0.0009
Loa Loa (eye worm) hypothetical protein 0.0013 0.0094 0.0295
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0013 0.0094 0.0295
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0013 0.0094 0.034
Loa Loa (eye worm) hypothetical protein 0.0007 0.001 0.0032
Schistosoma mansoni ran 0.0017 0.0141 0.0444
Schistosoma mansoni smad 0.0015 0.0109 0.0345
Echinococcus multilocularis thymidine phosphorylase 0.0765 1 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.001 0.0032
Echinococcus granulosus mothers against decapentaplegic 5 0.0015 0.0109 0.0109
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0013 0.0094 0.0094
Trypanosoma brucei importin beta-1 subunit, putative 0.0023 0.0222 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0013 0.0094 0.0094
Schistosoma mansoni Smad4 0.0007 0.0003 0.0009
Loa Loa (eye worm) hypothetical protein 0.0025 0.0245 0.0772
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0019 0.0164 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0033 0.0033
Entamoeba histolytica hypothetical protein 0.0036 0.039 1
Entamoeba histolytica hypothetical protein 0.0036 0.039 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0013 0.0094 0.034
Brugia malayi mothers against decapentaplegic homolog 3 0.0007 0.0003 0.001
Echinococcus granulosus Smad4 0.0015 0.0109 0.0109
Schistosoma mansoni hypothetical protein 0.0025 0.0245 0.0772
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0036 0.0389 0.0389
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0015 0.0109 0.0109
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0013 0.0094 0.034
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0032 0.0116
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0013 0.0094 0.034
Schistosoma mansoni smad1 5 8 and 0.0015 0.0109 0.0345
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0013 0.0094 0.034
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0013 0.0094 0.0295
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0013 0.0094 0.034
Schistosoma mansoni nuclear hormone receptor 0.0013 0.0094 0.0295
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0036 0.0389 0.1414
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0013 0.0094 0.0094
Brugia malayi MH1 domain containing protein 0.0008 0.0023 0.0084
Echinococcus granulosus importin subunit beta 1 0.0023 0.0222 0.0222
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0019 0.0164 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0013 0.0094 0.034
Brugia malayi MH2 domain containing protein 0.0215 0.275 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0036 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.0012 0.0068 0.0216
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0013 0.0094 0.3181
Brugia malayi hypothetical protein 0.0007 0.001 0.0036
Loa Loa (eye worm) transcription factor SMAD2 0.0215 0.275 0.8665
Brugia malayi hypothetical protein 0.0036 0.039 0.1417
Loa Loa (eye worm) hypothetical protein 0.0007 0.001 0.0032
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0013 0.0094 0.0094

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 nM Inhibition of human recombinant thymidine phosphorylase ChEMBL. 17870212
IC50 (binding) = 0.0019 uM Compound was evaluated for its inhibitory activity against recombinant purified E. coli Thymidine Phosphorylase ChEMBL. 12519058
IC50 (binding) = 0.0019 uM Compound was evaluated for its inhibitory activity against recombinant purified E. coli Thymidine Phosphorylase ChEMBL. 12519058

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

2 literature references were collected for this gene.

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