Detailed information for compound 938129

Basic information

Technical information
  • TDR Targets ID: 938129
  • Name: (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophen yl)methylamino]-2-methylaminopurin-9-yl]-N,3- dimethyloxolane-2-carboxamide
  • MW: 553.354 | Formula: C20H24IN7O4
  • H donors: 5 H acceptors: 6 LogP: 1.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNC(=O)[C@H]1O[C@H]([C@@H]([C@]1(C)O)O)n1cnc2c1nc(NC)nc2NCc1cccc(c1)I
  • InChi: 1S/C20H24IN7O4/c1-20(31)13(29)18(32-14(20)17(30)22-2)28-9-25-12-15(26-19(23-3)27-16(12)28)24-8-10-5-4-6-11(21)7-10/h4-7,9,13-14,18,29,31H,8H2,1-3H3,(H,22,30)(H2,23,24,26,27)/t13-,14+,18+,20-/m0/s1
  • InChiKey: BCBWBWYAEYYGGB-LOSGSANQSA-N  

Network

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Synonyms

  • (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]-2-methylamino-purin-9-yl]-N,3-dimethyl-tetrahydrofuran-2-carboxamide
  • (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]-2-methylamino-9-purinyl]-N,3-dimethyl-2-tetrahydrofurancarboxamide
  • (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodobenzyl)amino]-2-methylamino-purin-9-yl]-N,3-dimethyl-tetrahydrofuran-2-carboxamide
  • (2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]-2-methylamino-purin-9-yl]-N,3-dimethyl-oxolane-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A3 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a receptor Starlite/ChEMBL References
Bos taurus Adenosine A1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A1 receptor   326 aa 318 aa 22.3 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 311 aa 21.9 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 311 aa 21.9 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 314 aa 21.7 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 301 aa 25.6 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.3 %
Echinococcus multilocularis allatostatin A receptor Adenosine A1 receptor   326 aa 306 aa 26.1 %
Schistosoma mansoni opsin-like receptor Adenosine A1 receptor   326 aa 312 aa 22.1 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Echinococcus granulosus allatostatin A receptor Adenosine A1 receptor   326 aa 304 aa 25.3 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 277 aa 23.8 %
Schistosoma mansoni opsin-like receptor Adenosine A1 receptor   326 aa 315 aa 23.8 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 307 aa 21.2 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 326 aa 20.2 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 331 aa 25.7 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 296 aa 22.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 312 aa 24.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0039 0.0059 0.0238
Echinococcus granulosus cpg binding protein 0.0034 0.0047 0.0282
Brugia malayi histone deacetylase 3 (HD3) 0.032 0.0732 1
Echinococcus multilocularis cpg binding protein 0.0034 0.0047 0.0282
Schistosoma mansoni cpg binding protein 0.0034 0.0047 0.0282
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.4137 0.9887 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0135 0.0289 0.1873
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0053 0.0092 0.1168
Leishmania major modification methylase-like protein 0.002 0.0013 0.0084
Brugia malayi CXXC zinc finger family protein 0.0034 0.0047 0.0644
Trichomonas vaginalis histone deacetylase, putative 0.032 0.0732 1
Trichomonas vaginalis histone deacetylase, putative 0.032 0.0732 1
Toxoplasma gondii histone deacetylase HDAC5 0.0135 0.0289 0.3889
Toxoplasma gondii hypothetical protein 0.0087 0.0173 0.2285
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.002 0.0013 0.0084
Echinococcus granulosus neuroglian 0.0021 0.0014 0.0067
Schistosoma mansoni histone deacetylase hda2 0.0291 0.0662 0.4327
Mycobacterium tuberculosis N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase) 0.0047 0.0078 0.0071
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0316
Loa Loa (eye worm) histone deacetylase 11 0.0135 0.0289 0.3914
Brugia malayi Fibronectin type III domain containing protein 0.0017 0.0004 0.0059
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0004 0.0059
Schistosoma mansoni cell adhesion molecule 0.0022 0.0017 0.0085
Onchocerca volvulus Tyrosine kinase homolog 0.0251 0.0566 1
Loa Loa (eye worm) histone deacetylase 3 0.032 0.0732 1
Toxoplasma gondii histone deacetylase HDAC2 0.032 0.0732 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0207
Trypanosoma cruzi histone deacetylase, putative 0.0278 0.0632 0.8628
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0019 0.0168
Loa Loa (eye worm) hypothetical protein 0.0156 0.0338 0.4584
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0047 0.0078 0.0971
Toxoplasma gondii histone deacetylase HDAC3 0.032 0.0732 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0039 0.0471
Giardia lamblia Histone deacetylase 0.032 0.0732 1
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0047 0.0078 0.1007
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0007 0.0099
Echinococcus multilocularis DNA methyltransferase 2, putative 0.002 0.0013 0.0059
Schistosoma mansoni hypothetical protein 0.0031 0.0039 0.0226
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.0047 0.0078 0.0971
Brugia malayi histone deacetylase 11 0.0135 0.0289 0.3949
Echinococcus multilocularis disco interacting protein 2 0.0039 0.0059 0.0363
Entamoeba histolytica UDP-glucose 4-epimerase, putative 0.0053 0.0092 0.1168
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.032 0.0732 1
Leishmania major udp-glc 4-epimerase, putative 0.0051 0.0087 0.1106
Loa Loa (eye worm) histone deacetylase 1 0.032 0.0732 1
Trypanosoma cruzi UDP-galactose 4-epimerase 0.0053 0.0092 0.1168
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.002 0.0013 0.0059
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.002 0.0013 0.0084
Plasmodium vivax histone deacetylase 1, putative 0.032 0.0732 1
Loa Loa (eye worm) histone deacetylase 0.0278 0.0632 0.8634
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.0047 0.0078 0.0971
Leishmania major histone deacetylase, putative 0.0278 0.0632 0.8628
Entamoeba histolytica N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative 0.0047 0.0078 0.0971
Echinococcus granulosus histone deacetylase 8 0.0135 0.0289 0.1873
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0047 0.0078 0.0971
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 0.0053 0.0092 0.1168
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.0047 0.0078 0.0971
Trypanosoma brucei histone deacetylase 1 0.032 0.0732 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0007 0.0019
Schistosoma mansoni histone deacetylase hda2 0.0135 0.0289 0.1873
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0045 0.0073 0.0995
Plasmodium vivax histone deacetylase, putative 0.0278 0.0632 0.8628
Echinococcus granulosus microtubule associated protein 2 0.065 0.1524 1
Mycobacterium ulcerans N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB 0.0047 0.0078 0.007
Plasmodium vivax histone deacetylase, putative 0.0135 0.0289 0.3889
Echinococcus multilocularis histone deacetylase 8 0.0135 0.0289 0.1873
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0007 0.004
Loa Loa (eye worm) hypothetical protein 0.0039 0.0059 0.0758
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0047 0.0078 0.0971
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0268 0.0608 0.8301
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0087 0.0173 0.2285
Leishmania major hypothetical protein, conserved 0.0023 0.0019 0.0168
Onchocerca volvulus Histone deacetylase 10 homolog 0.0135 0.0289 0.4664
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0007 0.5
Echinococcus multilocularis histone deacetylase 6 0.0291 0.0662 0.4327
Echinococcus multilocularis histone deacetylase 3 0.032 0.0732 0.4786
Echinococcus granulosus DNA methyltransferase 2, putative 0.002 0.0013 0.0059
Echinococcus multilocularis roundabout 2 0.0026 0.0027 0.0151
Brugia malayi hypothetical protein 0.0023 0.0019 0.0265
Entamoeba histolytica histone deacetylase, putative 0.032 0.0732 1
Plasmodium vivax ataxin-2 like protein, putative 0.0023 0.0019 0.0168
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.032 0.0732 1
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0047 0.0078 0.0971
Echinococcus granulosus histone deacetylase 1 0.032 0.0732 0.4786
Echinococcus multilocularis neuroglian 0.0021 0.0014 0.0067
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0007 0.5
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.0047 0.0078 0.0971
Schistosoma mansoni histone deacetylase 4 5 0.0278 0.0632 0.4132
Brugia malayi hypothetical protein 0.0017 0.0004 0.0059
Brugia malayi latrophilin 2 splice variant baaae 0.0031 0.0039 0.0528
Echinococcus multilocularis histone deacetylase 0.0278 0.0632 0.4132
Echinococcus multilocularis UDP glucose 4 epimerase 0.0053 0.0092 0.0576
Echinococcus multilocularis microtubule associated protein 2 0.065 0.1524 1
Trypanosoma brucei histone deacetylase 4 0.0278 0.0632 0.8628
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.032 0.0732 1
Echinococcus multilocularis histone deacetylase 1 0.032 0.0732 0.4786
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0022 0.0017 0.0085
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0316
Schistosoma mansoni histone deacetylase 0.032 0.0732 0.4786
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.4184 1 1
Echinococcus granulosus roundabout 2 0.0026 0.0027 0.0151
Leishmania major histone deacetylase, putative 0.0278 0.0632 0.8628
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.0053 0.0092 0.1203
Trypanosoma cruzi histone deacetylase, putative 0.0135 0.0289 0.3889
Echinococcus multilocularis histone deacetylase 6 0.0278 0.0632 0.4132
Trypanosoma brucei histone deacetylase, putative 0.0278 0.0632 0.8628
Echinococcus multilocularis histone deacetylase 7 0.0278 0.0632 0.4132
Trichomonas vaginalis histone deacetylase, putative 0.032 0.0732 1
Schistosoma mansoni ap endonuclease 0.0018 0.0007 0.0019
Leishmania major histone deacetylase, putative 0.032 0.0732 1
Leishmania major histone deacetylase, putative 0.032 0.0732 1
Trypanosoma cruzi histone deacetylase, putative 0.0278 0.0632 0.8628
Loa Loa (eye worm) histone deacetylase 7A 0.0278 0.0632 0.8634
Toxoplasma gondii histone deacetylase HDAC1 0.0278 0.0632 0.8628
Trypanosoma brucei PAB1-binding protein , putative 0.0023 0.0019 0.0168
Trypanosoma brucei histone deacetylase 3 0.0278 0.0632 0.8628
Schistosoma mansoni ap endonuclease 0.0018 0.0007 0.0019
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.002 0.0013 0.0084
Plasmodium falciparum ataxin-2 like protein, putative 0.0023 0.0019 0.0168
Toxoplasma gondii UDP-glucose 4-epimerase 0.0053 0.0092 0.1168
Trypanosoma cruzi histone deacetylase 1, putative 0.032 0.0732 1
Echinococcus granulosus histone deacetylase 7 0.0278 0.0632 0.4132
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0019 0.0168
Trichomonas vaginalis histone deacetylase, putative 0.032 0.0732 1
Schistosoma mansoni histone deacetylase 0.032 0.0732 0.4786
Schistosoma mansoni microtubule-associated protein tau 0.065 0.1524 1
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.002 0.0013 0.0084
Schistosoma mansoni cpg binding protein 0.0034 0.0047 0.0282
Brugia malayi Histone deacetylase family protein 0.0278 0.0632 0.8642
Onchocerca volvulus 0.0245 0.0552 0.9736
Loa Loa (eye worm) hypothetical protein 0.0045 0.0073 0.0942
Loa Loa (eye worm) hypothetical protein 0.0143 0.0308 0.4176
Trypanosoma cruzi histone deacetylase, putative 0.0278 0.0632 0.8628
Brugia malayi Immunoglobulin I-set domain containing protein 0.0268 0.0608 0.8311
Brugia malayi Calcitonin receptor-like protein seb-1 0.0045 0.0073 0.0995
Giardia lamblia UDP-glucose 4-epimerase 0.0051 0.0087 0.1106
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.0047 0.0588
Echinococcus granulosus histone deacetylase 3 0.032 0.0732 0.4786
Echinococcus granulosus histone deacetylase 6 0.0291 0.0662 0.4327
Echinococcus granulosus histone deacetylase 6 0.0278 0.0632 0.4132
Loa Loa (eye worm) hypothetical protein 0.032 0.0732 1
Brugia malayi UDP galactose 4'-epimerase 0.0053 0.0092 0.1255
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0047 0.0078 0.106
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0039 0.0059 0.0363
Plasmodium falciparum histone deacetylase, putative 0.0278 0.0632 0.8628
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0007 0.0019
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0045 0.0073 0.0942
Echinococcus granulosus disco interacting protein 2 0.0039 0.0059 0.0363
Plasmodium falciparum histone deacetylase 1 0.032 0.0732 1
Toxoplasma gondii histone deacetylase HDAC4 0.0135 0.0289 0.3889
Schistosoma mansoni cpg binding protein 0.0034 0.0047 0.0282
Mycobacterium tuberculosis Conserved hypothetical protein 0.0047 0.0078 0.0071
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0047 0.0078 0.0482
Echinococcus multilocularis histone deacetylase 6 0.0278 0.0632 0.4132
Plasmodium falciparum ataxin-2 like protein, putative 0.0023 0.0019 0.0168
Trypanosoma brucei UDP-galactose 4-epimerase 0.0051 0.0087 0.1106
Plasmodium vivax histone deacetylase 2, putative 0.0278 0.0632 0.8628
Trypanosoma cruzi histone deacetylase 1, putative 0.032 0.0732 1
Trypanosoma brucei histone deacetylase 2 0.0135 0.0289 0.3889
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0047 0.0078 0.0482
Echinococcus granulosus histone deacetylase 0.0278 0.0632 0.4132
Plasmodium falciparum histone deacetylase 2 0.0278 0.0632 0.8628
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.0047 0.0078 0.0971
Brugia malayi Disco-interacting protein 2 homolog 0.0039 0.0059 0.0812
Toxoplasma gondii LsmAD domain-containing protein 0.0023 0.0019 0.0168
Toxoplasma gondii DNA methyltransferase 2, putative 0.002 0.0013 0.0084
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0047 0.0078 0.0482
Trichomonas vaginalis histone deacetylase, putative 0.032 0.0732 1
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.002 0.0013 0.0084
Brugia malayi Histone deacetylase 1 0.032 0.0732 1
Trichomonas vaginalis histone deacetylase, putative 0.032 0.0732 1
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0047 0.0078 0.0971
Loa Loa (eye worm) hypothetical protein 0.0022 0.0017 0.0177
Loa Loa (eye worm) hypothetical protein 0.0135 0.0289 0.3914
Trichomonas vaginalis UDP-glucose 4-epimerase, putative 0.0053 0.0092 0.1168
Echinococcus granulosus histone deacetylase 6 0.0278 0.0632 0.4132
Trypanosoma cruzi histone deacetylase, putative 0.0135 0.0289 0.3889
Brugia malayi histone deacetylase 1 (HD1) 0.032 0.0732 1
Echinococcus granulosus twitchin 0.0021 0.0014 0.0067
Schistosoma mansoni UDP-glucose 4-epimerase 0.0053 0.0092 0.0576
Brugia malayi Histone deacetylase family protein 0.0278 0.0632 0.8642
Schistosoma mansoni nephrin 0.0021 0.0014 0.0067
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0053 0.0092 0.1168
Schistosoma mansoni histone deacetylase 4 5 0.0278 0.0632 0.4132
Echinococcus granulosus UDP glucose 4 epimerase 0.0053 0.0092 0.0576

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1200 nM Displacement of [125I]-AB-MECA from adenosine A3 receptors in bovine cortical membranes ChEMBL. 15743197
Ki (binding) = 1310 nM Displacement of [3H]-DPCPX binding to adenosine A1 receptors of bovine cortical membranes ChEMBL. 15743197
Ki (binding) = 4000 nM Displacement of [3H]-CGS-21,680 binding to adenosine A2A receptors of bovine striatal membranes ChEMBL. 15743197

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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