Detailed information for compound 115512

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.51 | Formula: C18H34N8O11
  • H donors: 12 H acceptors: 8 LogP: -6.46 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=N)NCC(=O)NCC1OC(OC2OC(CNC(=O)CNC(=N)N)C(C(C2O)O)O)C(C(C1O)O)O
  • InChi: 1S/C18H34N8O11/c19-17(20)25-3-7(27)23-1-5-9(29)11(31)13(33)15(35-5)37-16-14(34)12(32)10(30)6(36-16)2-24-8(28)4-26-18(21)22/h5-6,9-16,29-34H,1-4H2,(H,23,27)(H,24,28)(H4,19,20,25)(H4,21,22,26)
  • InChiKey: FKPHOGSHLJUVMD-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
Schistosoma mansoni ran 0.0022 0.0461 0.0437
Entamoeba histolytica protein kinase, putative 0.0206 0.6472 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0042 0.1133 0.1718
Echinococcus granulosus GPCR family 2 0.0013 0.0191 0.0166
Treponema pallidum exodeoxyribonuclease (exoA) 0.003 0.0726 0.5
Echinococcus granulosus importin subunit beta 1 0.0029 0.0715 0.0691
Loa Loa (eye worm) hypothetical protein 0.0013 0.0172 0.0146
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0086 0.2542 0.2522
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0206 0.6472 0.6462
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0461 0.6355
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0206 0.6472 0.6462
Onchocerca volvulus 0.0028 0.0652 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0086 0.2542 0.2522
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0042 0.1133 0.1718
Loa Loa (eye worm) latrophilin receptor protein 2 0.0013 0.0191 0.0166
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0533 0.012
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0315 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.003 0.0726 0.044
Loa Loa (eye worm) hypothetical protein 0.0029 0.0715 0.0691
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0715 0.9579
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.003 0.0726 1
Schistosoma mansoni ran 0.0022 0.0461 0.0437
Toxoplasma gondii exonuclease III APE 0.003 0.0726 1
Echinococcus multilocularis GPCR, family 2 0.0013 0.0191 0.0166
Brugia malayi Latrophilin receptor protein 2 0.0013 0.0191 0.0256
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0013 0.0191 0.0166
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.003 0.0726 1
Echinococcus multilocularis snurportin 1 0.0315 1 1
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0533 0.012
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0533 0.012
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.003 0.0726 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.0191 0.0166
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0013 0.0191 0.0166
Schistosoma mansoni lamin 0.0028 0.0652 0.0628
Trichomonas vaginalis AGC family protein kinase 0.0206 0.6472 1
Schistosoma mansoni hypothetical protein 0.0173 0.5395 0.5383
Brugia malayi Protein kinase domain containing protein 0.0206 0.6472 1
Brugia malayi RNA, U transporter 1 0.0084 0.2484 0.3814
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.003 0.0726 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0086 0.2542 0.2522
Loa Loa (eye worm) hypothetical protein 0.0027 0.0636 0.0612
Echinococcus granulosus geminin 0.0173 0.5395 0.5383
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0086 0.2542 0.2522
Brugia malayi MH2 domain containing protein 0.0122 0.3728 0.5744
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0715 0.0691
Schistosoma mansoni hypothetical protein 0.0029 0.0697 0.0673
Brugia malayi intermediate filament protein 0.0028 0.0652 0.0972
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0652 0.0972
Echinococcus granulosus lamin 0.0028 0.0652 0.0628
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.003 0.0726 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.003 0.0726 0.0702
Schistosoma mansoni serine/threonine protein kinase 0.0206 0.6472 0.6462
Loa Loa (eye worm) hypothetical protein 0.0013 0.0188 0.0163
Schistosoma mansoni importin beta-1 0.0029 0.0715 0.0691
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0188 0.0163
Schistosoma mansoni hypothetical protein 0.0013 0.0191 0.0166
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0715 0.9847
Brugia malayi Importin beta-1 subunit 0.0029 0.0715 0.1069
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0533 0.2717
Echinococcus granulosus lamin dm0 0.0028 0.0652 0.0628
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.3728 0.3712
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0188 0.0163
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0652 0.0628
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0236 0.0211
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.003 0.0726 0.0702
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0461 0.0437
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0206 0.6472 0.6462
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0086 0.2542 0.3903
Trichomonas vaginalis AGC family protein kinase 0.0206 0.6472 1
Schistosoma mansoni ap endonuclease 0.003 0.0726 0.0702
Loa Loa (eye worm) hypothetical protein 0.0013 0.0191 0.0166
Echinococcus multilocularis lamin 0.0028 0.0652 0.0628
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0461 0.0437
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0013 0.0191 0.0166
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0652 0.0628
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0042 0.1133 0.111
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.003 0.0726 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0206 0.6472 0.6462
Entamoeba histolytica hypothetical protein 0.0024 0.0533 0.012
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0086 0.2542 0.2522
Schistosoma mansoni hypothetical protein 0.0315 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0013 0.0191 0.0256
Loa Loa (eye worm) hypothetical protein 0.0029 0.0697 0.0673
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0013 0.0191 0.0166
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0086 0.2542 0.2522
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0086 0.2542 0.2522
Trichomonas vaginalis ap endonuclease, putative 0.003 0.0726 0.044
Brugia malayi latrophilin 2 splice variant baaae 0.0029 0.0697 0.1041
Loa Loa (eye worm) hypothetical protein 0.0013 0.0172 0.0146
Schistosoma mansoni hypothetical protein 0.0173 0.5395 0.5383
Brugia malayi phosphoinositide-dependent protein kinase I 0.0206 0.6472 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0715 0.9847
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.003 0.0726 0.0702
Schistosoma mansoni lamin 0.0028 0.0652 0.0628
Echinococcus multilocularis lamin dm0 0.0028 0.0652 0.0628
Trichomonas vaginalis AGC family protein kinase 0.0206 0.6472 1
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.3728 0.3712
Echinococcus granulosus intermediate filament protein 0.0028 0.0652 0.0628
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0461 0.0437
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.003 0.0726 1
Trichomonas vaginalis ap endonuclease, putative 0.003 0.0726 0.044
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.003 0.0726 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.1133 0.111
Schistosoma mansoni ap endonuclease 0.003 0.0726 0.0702
Echinococcus multilocularis musashi 0.0028 0.0652 0.0628
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0086 0.2542 0.2522
Schistosoma mansoni intermediate filament proteins 0.0028 0.0652 0.0628
Leishmania major importin beta-1 subunit, putative 0.0024 0.0533 0.2717
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0236 0.0326
Schistosoma mansoni hypothetical protein 0.0013 0.0191 0.0166
Brugia malayi exodeoxyribonuclease III family protein 0.003 0.0726 0.1086
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.003 0.0726 1
Onchocerca volvulus 0.0028 0.0652 0.5
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0461 0.0676
Echinococcus multilocularis geminin 0.0173 0.5395 0.5383
Plasmodium vivax importin-beta 2, putative 0.0029 0.0715 0.9579
Loa Loa (eye worm) hypothetical protein 0.0028 0.0652 0.0628
Plasmodium falciparum importin beta, putative 0.0029 0.0715 0.9579
Schistosoma mansoni hypothetical protein 0.0013 0.0191 0.0166
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.003 0.0726 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 44.2 Inhibitory activity against TatTAR RNA interaction in human cells by Tat-dependent HIV-1 long terminal repeats (LTR)-driven chloramphenicol acetyltransferase assay at 3 microM concentration; decreased from 69.5 to 44.2 ChEMBL. 15109657

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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