Detailed information for compound 991988

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.488 | Formula: C20H27N9O
  • H donors: 2 H acceptors: 5 LogP: 0.9 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1nc(NCCc2ccncc2)ncc1c1nnc(o1)CN1CCN(CC1)C
  • InChi: 1S/C20H27N9O/c1-21-18-16(13-24-20(25-18)23-8-5-15-3-6-22-7-4-15)19-27-26-17(30-19)14-29-11-9-28(2)10-12-29/h3-4,6-7,13H,5,8-12,14H2,1-2H3,(H2,21,23,24,25)
  • InChiKey: SWAXROVYJJFEOC-UHFFFAOYSA-N  

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 granulosus voltage gated potassium channel 0.001 0.0019 0.0234
Schistosoma mansoni NAD dehydrogenase 0.0148 0.0797 0.0797
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.178 1 1
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0148 0.0797 1
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0148 0.0797 1
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.1632 0.9163 1
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0148 0.0797 1
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase 0.0148 0.0797 0.0738
Loa Loa (eye worm) hypothetical protein 0.0031 0.0136 0.0136
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0148 0.0797 0.0797
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.015 1
Mycobacterium tuberculosis Possible thiamine biosynthesis oxidoreductase ThiO 0.0148 0.0797 0.0806
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0063 0.0796
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0148 0.0797 1
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0148 0.0797 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0148 0.0797 1
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0148 0.0797 1
Toxoplasma gondii hypothetical protein 0.0148 0.0797 1
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0148 0.0797 1
Schistosoma mansoni fad oxidoreductase 0.0148 0.0797 0.0797
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0148 0.0797 1
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0148 0.0797 1
Schistosoma mansoni voltage-gated potassium channel 0.001 0.0019 0.0019
Brugia malayi cDNA sequence BC016226 0.0148 0.0797 1
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0148 0.0797 1
Chlamydia trachomatis D-amino acid dehydrogenase 0.0148 0.0797 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0063 0.4237
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0163 0.2046
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0148 0.0797 0.0797
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0182 0.0182
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0163 0.0163
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0148 0.0797 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.0163 0.2046
Schistosoma mansoni d-amino acid oxidase 0.178 1 1
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0148 0.0797 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0148 0.0797 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0063 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.0797 0.0797
Echinococcus multilocularis voltage gated potassium channel 0.001 0.0019 0.0234
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0063 0.4237
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0148 0.0797 1
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0148 0.0797 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0019 0.0019
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0148 0.0797 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0063 0.5
Schistosoma mansoni fad oxidoreductase 0.0148 0.0797 0.0797
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.001 0.0019 0.0234
Loa Loa (eye worm) hypothetical protein 0.0148 0.0797 0.0797
Mycobacterium ulcerans thiamine biosynthesis oxidoreductase ThiO 0.0148 0.0797 0.0738
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0148 0.0797 0.5
Schistosoma mansoni ap endonuclease 0.0018 0.0063 0.0063
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0148 0.0797 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.001 0.0019 0.0234
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0148 0.0797 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0063 0.0063
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0148 0.0797 0.0797
Leishmania major hypothetical protein, conserved 0.0148 0.0797 1
Mycobacterium ulcerans D-amino acid oxidase Aao 0.178 1 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0148 0.0797 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0148 0.0797 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0148 0.0797 1
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0148 0.0797 1
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0148 0.0797 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.015 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.001 0.0019 0.0234
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0063 0.0796
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0163 0.2046
Loa Loa (eye worm) hypothetical protein 0.0148 0.0797 0.0797
Brugia malayi RE18450p 0.0148 0.0797 1
Mycobacterium ulcerans glycerol-3-phosphate dehydrogenase GlpD2 0.0148 0.0797 0.0738
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0148 0.0797 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0063 0.0796
Onchocerca volvulus Putative fad oxidoreductase 0.0148 0.0797 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0148 0.0797 1
Schistosoma mansoni voltage-gated potassium channel 0.001 0.0019 0.0019
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0148 0.0797 0.0738
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0182 0.0182
Leishmania major hypothetical protein, conserved 0.0148 0.0797 1
Schistosoma mansoni ap endonuclease 0.0018 0.0063 0.0063

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 262 nmol/L Antiproliferative activity against human MOLM13 cells after 72 hrs by WST-1 assay ChEMBL. 18835166

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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