Detailed information for compound 339562

Basic information

Technical information
  • Name: Unnamed compound
  • 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)C1OC(C(C1(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)
  • InChiKey: BCBWBWYAEYYGGB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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

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
Ratio (binding) = 0.92 Relative affinities for adenosine A3 and A1 receptors (ratio of KiA3/KiA1) ChEMBL. 15743197
Ratio (binding) = 3.05 Relative affinities against adenosine A2A and A1 receptors (ratio of KiA2A/KiA1) ChEMBL. 15743197
Ratio (binding) = 3.33 Relative affinities for adenosine A2A and A3 receptors (ratio of KiA2A/KiA3) 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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