Detailed information for compound 582847

Basic information

Technical information
  • TDR Targets ID: 582847
  • Name: 3,7-dimethylpurine-2,6-dione; ethane-1,2-diam ine; (R)-(6-methoxy-4-quinolyl)-[(2S,4R,6S)-6 -vinylquinuclidin-2-yl]methanol; sulfuric aci d
  • MW: 1227.44 | Formula: C58H82N16O12S
  • H donors: 10 H acceptors: 14 LogP: -2.26 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 4
  • SMILES: OS(=O)(=O)O.Cn1cnc2c1c(=O)[nH]c(=O)n2C.Cn1cnc2c1c(=O)[nH]c(=O)n2C.C=C[C@@H]1C[C@H]2CCN1[C@@H](C2)[C@@H](c1ccnc2c1cc(OC)cc2)O.C=C[C@@H]1C[C@H]2CCN1[C@@H](C2)[C@@H](c1ccnc2c1cc(OC)cc2)O.NCCN.NCCN
  • InChi: 1S/2C20H24N2O2.2C7H8N4O2.2C2H8N2.H2O4S/c2*1-3-14-10-13-7-9-22(14)19(11-13)20(23)16-6-8-21-18-5-4-15(24-2)12-17(16)18;2*1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;2*3-1-2-4;1-5(2,3)4/h2*3-6,8,12-14,19-20,23H,1,7,9-11H2,2H3;2*3H,1-2H3,(H,9,12,13);2*1-4H2;(H2,1,2,3,4)/t2*13-,14-,19+,20-;;;;;/m11...../s1
  • InChiKey: TYOYYEQGCDDSSI-AKQOMOBWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,7-dimethylpurine-2,6-dione; ethane-1,2-diamine; (R)-(6-methoxy-4-quinolyl)-[(2S,4R,6S)-6-vinyl-2-quinuclidinyl]methanol; sulfuric acid
  • 3,7-dimethylpurine-2,6-dione; ethane-1,2-diamine; (R)-[(4R,6S,7S)-6-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol; sulfuric acid
  • 2-aminoethylamine; (R)-(6-methoxy-4-quinolyl)-[(2S,4R,6S)-6-vinylquinuclidin-2-yl]methanol; sulfuric acid; theobromine
  • Limptar
  • 77944-87-7
  • Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, sulfate (2:1) (salt), mixt. with 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione compd. with 1,2-ethanediamine (1:1)

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 inositol monophosphatase 0.0038 0.0151 0.0106
Echinococcus multilocularis geminin 0.033 0.2217 0.2181
Echinococcus multilocularis survival motor neuron protein 1 0.0472 0.3224 0.3193
Loa Loa (eye worm) hypothetical protein 0.0451 0.3072 0.9528
Echinococcus multilocularis microtubule associated protein 2 0.143 1 1
Brugia malayi Inositol-1 0.0038 0.0151 0.0322
Loa Loa (eye worm) MH2 domain-containing protein 0.0024 0.0052 0.0139
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0049 0.0002
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0151 0.0106
Loa Loa (eye worm) transcription factor SMAD2 0.0352 0.2371 0.735
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0151 0.5169
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0049 0.2941
Onchocerca volvulus 0.0096 0.0564 0.7641
Loa Loa (eye worm) hypothetical protein 0.0051 0.0246 0.0743
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0246 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0151 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0049 0.2941
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0151 0.0106
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0049 0.002
Echinococcus multilocularis smad 0.0024 0.0052 0.0006
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0151 1
Schistosoma mansoni hypothetical protein 0.033 0.2217 0.2181
Brugia malayi hypothetical protein 0.0472 0.3224 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0151 0.5
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0122 1
Echinococcus granulosus intermediate filament protein 0.0026 0.0067 0.0022
Loa Loa (eye worm) hypothetical protein 0.0049 0.0225 0.0679
Schistosoma mansoni inositol monophosphatase 0.0038 0.0151 0.0106
Schistosoma mansoni hypothetical protein 0.0072 0.039 0.0347
Loa Loa (eye worm) hypothetical protein 0.0024 0.0048 0.0129
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0225 0.0181
Brugia malayi MH2 domain containing protein 0.0024 0.0052 0.001
Schistosoma mansoni survival motor neuron protein 0.0096 0.0564 0.0521
Schistosoma mansoni smad1 5 8 and 0.0024 0.0052 0.0006
Schistosoma mansoni microtubule-associated protein tau 0.143 1 1
Loa Loa (eye worm) Smad1 0.0024 0.0052 0.0139
Brugia malayi hypothetical protein 0.0119 0.0722 0.2122
Schistosoma mansoni spingomyelin synthetase-related 0.0024 0.0048 0.0003
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0049 0.0035
Echinococcus multilocularis mothers against decapentaplegic 5 0.0024 0.0052 0.0006
Echinococcus multilocularis musashi 0.0026 0.0067 0.0022
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0049 0.0035
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0007 0.5
Plasmodium vivax sphingomyelin synthase 1, putative 0.0024 0.0048 0.1739
Schistosoma mansoni smad1 5 8 and 0.0024 0.0052 0.0006
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0049 0.0002
Schistosoma mansoni smad 0.0024 0.0052 0.0006
Brugia malayi hypothetical protein 0.0072 0.039 0.1077
Brugia malayi MH1 domain containing protein 0.0024 0.0052 0.001
Onchocerca volvulus 0.0026 0.0067 0.0265
Mycobacterium ulcerans hypothetical protein 0.0024 0.0049 0.2941
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0246 1
Echinococcus granulosus survival motor neuron protein 1 0.0472 0.3224 0.3193
Onchocerca volvulus Huntingtin homolog 0.0119 0.0722 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0024 0.0052 0.0006
Echinococcus multilocularis lamin dm0 0.0026 0.0067 0.0022
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0049 0.2941
Loa Loa (eye worm) hypothetical protein 0.0026 0.0064 0.0176
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.039 0.0347
Brugia malayi hypothetical protein 0.0051 0.0246 0.0622
Entamoeba histolytica hypothetical protein 0.0072 0.039 1
Echinococcus multilocularis tumor protein p63 0.0332 0.2227 0.2192
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0049 0.4012
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0024 0.0048 0.1739
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.039 0.0347
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0007 0.0558
Loa Loa (eye worm) hypothetical protein 0.0024 0.0048 0.0129
Schistosoma mansoni intermediate filament proteins 0.0026 0.0067 0.0022
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0151 0.5169
Echinococcus granulosus lamin 0.0026 0.0067 0.0022
Echinococcus granulosus Smad4 0.0024 0.0052 0.0006
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0246 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0049 0.2941
Loa Loa (eye worm) hypothetical protein 0.0119 0.0722 0.2224
Loa Loa (eye worm) hypothetical protein 0.0024 0.0049 0.0131
Schistosoma mansoni hypothetical protein 0.033 0.2217 0.2181
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0049 0.2941
Echinococcus granulosus sphingomyelin synthase protein 1 0.0024 0.0048 0.0003
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0151 1
Schistosoma mansoni lamin 0.0026 0.0067 0.0022
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0067 0.0187
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0246 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0049 0.2941
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0024 0.0052 0.0006
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0786 0.5445 0.5424
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0151 0.5169
Echinococcus multilocularis sphingomyelin synthase protein 1 0.0024 0.0048 0.0003
Plasmodium vivax sphingomyelin synthase 2, putative 0.0024 0.0048 0.1739
Echinococcus granulosus tumor protein p63 0.0332 0.2227 0.2192
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.039 0.0347
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0049 0.4012
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0049 0.002
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0451 0.3072 0.9522
Schistosoma mansoni lamin 0.0026 0.0067 0.0022
Loa Loa (eye worm) hypothetical protein 0.0024 0.0048 0.0129
Schistosoma mansoni hypothetical protein 0.0096 0.0564 0.0521
Loa Loa (eye worm) MH2 domain-containing protein 0.0352 0.2371 0.735
Brugia malayi intermediate filament protein 0.0026 0.0067 0.0058
Echinococcus multilocularis lamin 0.0026 0.0067 0.0022
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0067 0.0058
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0151 0.2986
Brugia malayi MH2 domain containing protein 0.0024 0.0052 0.001
Brugia malayi MH2 domain containing protein 0.0352 0.2371 0.7316
Leishmania major hypothetical protein, conserved 0.0051 0.0246 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0048 0.0129
Loa Loa (eye worm) hypothetical protein 0.0472 0.3224 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0024 0.0052 0.0139
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0049 0.002
Loa Loa (eye worm) hypothetical protein 0.0024 0.0048 0.0129
Loa Loa (eye worm) hypothetical protein 0.0119 0.0722 0.2224
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0151 0.5169
Plasmodium falciparum sphingomyelin synthase 2, putative 0.0024 0.0048 0.1739
Echinococcus granulosus TGF beta signal transducer SmadC 0.0024 0.0052 0.0006
Schistosoma mansoni Smad4 0.0024 0.0052 0.0006
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0024 0.0052 0.0006
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0246 1
Onchocerca volvulus 0.0026 0.0067 0.0265
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0096 0.0564 0.1622
Echinococcus granulosus smad 0.0024 0.0052 0.0006
Echinococcus granulosus geminin 0.033 0.2217 0.2181
Onchocerca volvulus Huntingtin homolog 0.0119 0.0722 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0049 0.0131
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0246 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0151 1
Loa Loa (eye worm) inositol-1 0.0038 0.0151 0.0447
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0067 0.0187
Entamoeba histolytica hypothetical protein 0.0072 0.039 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0049 0.0002
Brugia malayi hypothetical protein 0.0033 0.0117 0.0216
Entamoeba histolytica hypothetical protein 0.0072 0.039 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0067 0.0187
Echinococcus multilocularis Smad4 0.0024 0.0052 0.0006
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0049 0.2941
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0024 0.0048 0.1739
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0049 0.0035
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0122 1
Onchocerca volvulus 0.0049 0.0225 0.2616
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0151 0.5169
Echinococcus granulosus lamin dm0 0.0026 0.0067 0.0022
Loa Loa (eye worm) hypothetical protein 0.0024 0.0049 0.0131
Brugia malayi MH1 domain containing protein 0.0024 0.0052 0.001
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0246 1
Schistosoma mansoni smad1 5 8 and 0.0024 0.0052 0.0006
Brugia malayi Smad1 0.0024 0.0052 0.001
Entamoeba histolytica hypothetical protein 0.0072 0.039 1

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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