Detailed information for compound 1704811

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.613 | Formula: C27H36N6O3
  • H donors: 1 H acceptors: 2 LogP: 3.06 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2nc(nc(c2cc1OC)NCCN1CCOCC1)c1ccc(cc1)N1CCN(CC1)C
  • InChi: 1S/C27H36N6O3/c1-31-10-12-33(13-11-31)21-6-4-20(5-7-21)26-29-23-19-25(35-3)24(34-2)18-22(23)27(30-26)28-8-9-32-14-16-36-17-15-32/h4-7,18-19H,8-17H2,1-3H3,(H,28,29,30)
  • InChiKey: TUOZJWZCVIRDKO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens toll-like receptor 9 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0104 0.5
Onchocerca volvulus 0.0079 0.0644 0.0644
Loa Loa (eye worm) hypothetical protein 0.0031 0.0194 0.0194
Schistosoma mansoni amine oxidase 0.0015 0.0046 0.0133
Schistosoma mansoni metastasis-associated protein 1 (mta1) 0.0031 0.0194 0.0564
Schistosoma mansoni hypothetical protein 0.0378 0.3449 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0195 0.0195
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.0864 0.135
Loa Loa (eye worm) hypothetical protein 0.0015 0.0046 0.0046
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.0864 0.135
Plasmodium vivax hypothetical protein 0.0031 0.0194 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0587 0.0587
Echinococcus granulosus geminin 0.0378 0.3449 0.5389
Echinococcus granulosus SANT DNA binding 0.0031 0.0194 0.0304
Echinococcus multilocularis SANT, DNA binding 0.0031 0.0194 0.0308
Schistosoma mansoni amine oxidase 0.0015 0.0046 0.0133
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0104 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0021 0.0103 0.0106
Brugia malayi Myb-like DNA-binding domain containing protein 0.0031 0.0194 0.02
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0104 1
Echinococcus multilocularis geminin 0.0378 0.3449 0.5468
Loa Loa (eye worm) hypothetical protein 0.1047 0.9713 0.9713
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0104 1
Echinococcus granulosus hypothetical protein 0.0693 0.6399 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0104 0.0104
Schistosoma mansoni rest corepressor (corest) protein 0.0031 0.0194 0.0564
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.0864 0.137
Schistosoma mansoni hypothetical protein 0.0378 0.3449 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.0864 0.137
Echinococcus granulosus zinc finger protein 541 0.0031 0.0194 0.0304
Echinococcus multilocularis conserved hypothetical protein 0.0683 0.6307 1
Brugia malayi ELM2 domain containing protein 0.0031 0.0194 0.02
Echinococcus granulosus REST corepressor 3 0.0031 0.0195 0.0304
Echinococcus multilocularis protoporphyrinogen oxidase 0.0015 0.0046 0.0073
Echinococcus multilocularis mesoderm induction early response protein 1 0.0031 0.0194 0.0308
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0104 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0104 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0104 1
Echinococcus multilocularis rest corepressor (corest) protein 0.0031 0.0195 0.0309
Loa Loa (eye worm) hypothetical protein 0.0015 0.0046 0.0046
Brugia malayi Myb-like DNA-binding domain containing protein 0.1047 0.9713 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0072 0.0587 0.0917
Echinococcus multilocularis zinc finger protein 541 0.0031 0.0194 0.0308
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0104 0.5
Schistosoma mansoni zinc finger protein 0.0031 0.0195 0.0564
Brugia malayi ELM2 domain containing protein 0.0031 0.0194 0.02
Echinococcus multilocularis 0.0015 0.0046 0.0073
Echinococcus granulosus metastasis associated protein 1 mta1 0.0031 0.0194 0.0304
Schistosoma mansoni ap endonuclease 0.0021 0.0104 0.0303
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0104 0.0163
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0104 0.0108
Echinococcus granulosus lysine specific histone demethylase 1A 0.0015 0.0046 0.0072
Loa Loa (eye worm) hypothetical protein 0.0021 0.0103 0.0103
Echinococcus multilocularis metastasis associated protein MTA1 0.0031 0.0194 0.0308
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0864 0.2505
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0072 0.0587 0.093
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0015 0.0046 0.0133
Onchocerca volvulus 0.0012 0.0024 0.0024
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0102 0.0864 0.0864
Echinococcus multilocularis metastasis associated protein 1 (mta1) 0.0031 0.0194 0.0308
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0104 0.0166
Brugia malayi Serotonin receptor 0.0465 0.4266 0.4392
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0015 0.0046 0.5
Schistosoma mansoni ap endonuclease 0.0021 0.0104 0.0303
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0864 0.2505
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0104 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0104 1
Toxoplasma gondii exonuclease III APE 0.0021 0.0104 1
Loa Loa (eye worm) GATA zinc finger family protein 0.0031 0.0194 0.0194
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0104 0.3941
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0072 0.0587 0.1702
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0104 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0864 0.2505
Schistosoma mansoni rest corepressor (corest) protein 0.0031 0.0194 0.0564
Schistosoma mansoni metastasis-associated protein 1 (mta1) 0.0031 0.0194 0.0564
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0102 0.0864 0.0889
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0104 0.5
Onchocerca volvulus Mesoderm induction early response 1 related homolog 0.0031 0.0194 0.0194
Onchocerca volvulus CoRest homolog 0.1078 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0194 0.0194
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0104 1
Echinococcus granulosus mesoderm induction early response protein 1 0.0031 0.0194 0.0304
Brugia malayi hypothetical protein 0.0015 0.0046 0.0047
Brugia malayi SWIRM domain containing protein 0.0079 0.0644 0.0663
Loa Loa (eye worm) hypothetical protein 0.0079 0.0644 0.0644
Echinococcus granulosus metastasis associated protein MTA1 0.0031 0.0194 0.0304
Loa Loa (eye worm) hypothetical protein 0.0072 0.0587 0.0587
Chlamydia trachomatis protoporphyrinogen oxidase 0.0015 0.0046 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.6 nM Antagonist activity at human TLR9 transfected in HEK293 cells after 6 hrs by NF-kappaB luciferase reporter assay ChEMBL. 25408837

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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