Detailed information for compound 995344

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.554 | Formula: C23H33N7O2
  • H donors: 1 H acceptors: 5 LogP: 4.36 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)c1c(NCC(C)C)c2cccnc2n2c1nnc2C(=O)N(CC)CC)CC
  • InChi: 1S/C23H33N7O2/c1-7-28(8-2)22(31)17-18(25-14-15(5)6)16-12-11-13-24-19(16)30-20(17)26-27-21(30)23(32)29(9-3)10-4/h11-13,15,25H,7-10,14H2,1-6H3
  • InChiKey: INHDFDXTIOKHNH-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 alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0075 0.0273 0.0127
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0112 0.0489 0.0706
Loa Loa (eye worm) hypothetical protein 0.0075 0.0273 0.0404
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0553 0.3047 0.4347
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0466 0.2543 0.4509
Echinococcus granulosus histone acetyltransferase KAT2B 0.0153 0.0726 0.1145
Loa Loa (eye worm) hypothetical protein 0.0087 0.0345 0.051
Trypanosoma cruzi transcription factor btf3, putative 0.0074 0.0272 0.154
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0112 0.0489 0.0305
Brugia malayi hypothetical protein 0.0163 0.0783 0.1158
Entamoeba histolytica hypothetical protein 0.0074 0.0272 0.0537
Leishmania major basic transcription factor 3a, putative 0.0074 0.0272 0.154
Trypanosoma brucei GPI ethanolamine phosphate transferase 3, putative 0.0087 0.0345 0.1951
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0553 0.3047 0.5444
Echinococcus multilocularis neuropeptide s receptor 0.0977 0.5507 0.542
Echinococcus granulosus transcription factor btf3 0.0074 0.0272 0.0303
Plasmodium vivax basic transcription factor 3b, putative 0.0074 0.0272 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0201 0.0017
Schistosoma mansoni hypothetical protein 0.0198 0.0986 0.1211
Trypanosoma cruzi transcription factor btf3, putative 0.0074 0.0272 0.154
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0332 0.1767 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0313 0.1654 1
Echinococcus granulosus geminin 0.0198 0.0986 0.1625
Schistosoma mansoni hypothetical protein 0.0198 0.0986 0.1211
Echinococcus multilocularis ectonucleotide 0.0466 0.2543 0.2399
Treponema pallidum fructose-bisphosphate aldolase 0.064 0.3553 0.5
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0553 0.3047 0.5444
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0332 0.1767 1
Onchocerca volvulus 0.0163 0.0783 0.0683
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.1194 0.6763 1
Trypanosoma brucei endonuclease G, putative 0.0332 0.1767 1
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.019 0.0281
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0466 0.2543 0.2399
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0553 0.3047 0.2913
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0553 0.3047 0.2913
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0553 0.3047 0.4347
Echinococcus multilocularis geminin 0.0198 0.0986 0.0811
Brugia malayi AEL166Cp 0.0087 0.0345 0.051
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.064 0.3553 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0112 0.0489 0.0456
Schistosoma mansoni endonuclease related 0.0332 0.1767 0.2399
Loa Loa (eye worm) ICD-1 protein 0.0074 0.0272 0.0402
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.064 0.3553 1
Onchocerca volvulus 0.0553 0.3047 0.4211
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0201 0.0017
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.064 0.3553 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0553 0.3047 0.4347
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0332 0.1767 1
Loa Loa (eye worm) type I phosphodiesterase/nucleotide pyrophosphatase 0.0087 0.0345 0.051
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0075 0.0273 0.0479
Echinococcus multilocularis transcription factor btf3 0.0074 0.0272 0.0084
Brugia malayi Thrombospondin type 1 domain containing protein 0.1194 0.6763 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0313 0.1654 1
Echinococcus multilocularis neuropeptide receptor A26 0.0977 0.5507 0.542
Schistosoma mansoni hypothetical protein 0.1194 0.6763 1
Brugia malayi Melibiase family protein 0.0075 0.0273 0.0404
Giardia lamblia Fructose-bisphosphate aldolase 0.064 0.3553 1
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0087 0.0345 0.0746
Entamoeba histolytica transcription factor BTF3, putative 0.0074 0.0272 0.0537
Trypanosoma brucei transcription factor BTF3, putative 0.0074 0.0272 0.154
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.064 0.3553 1
Echinococcus multilocularis transferase 0.0087 0.0345 0.0158
Echinococcus granulosus neuropeptide s receptor 0.0977 0.5507 1
Loa Loa (eye worm) hypothetical protein 0.0466 0.2543 0.376
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0553 0.3047 0.4347
Leishmania major ethanolamine phosphotransferase, putative 0.0087 0.0345 0.1951
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0313 0.1654 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0553 0.3047 0.5444
Loa Loa (eye worm) hypothetical protein 0.0087 0.0345 0.051
Trypanosoma brucei endonuclease G, putative 0.0332 0.1767 1
Echinococcus granulosus ectonucleotide 0.0466 0.2543 0.4509
Onchocerca volvulus 0.1194 0.6763 1
Loa Loa (eye worm) hypothetical protein 0.0553 0.3047 0.4506
Brugia malayi hypothetical protein 0.0087 0.0345 0.051
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0553 0.3047 0.2913
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0087 0.0345 0.0236
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.006 0.019 0.0151
Loa Loa (eye worm) acetyltransferase 0.0157 0.0752 0.1112
Trypanosoma cruzi endonuclease G, putative 0.0332 0.1767 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0108 0.398
Loa Loa (eye worm) hypothetical protein 0.0553 0.3047 0.4506
Schistosoma mansoni hypothetical protein 0.0087 0.0345 0.0236
Loa Loa (eye worm) hypothetical protein 0.0087 0.0345 0.051
Schistosoma mansoni transcription factor btf3 0.0074 0.0272 0.0125
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.064 0.3553 1
Echinococcus multilocularis Alkaline phosphatase, core domain 0.0087 0.0345 0.0158
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0553 0.3047 0.5444
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0087 0.0345 0.0158
Loa Loa (eye worm) hypothetical protein 0.0087 0.0345 0.051
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.064 0.3553 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0112 0.0489 0.0456
Trypanosoma brucei endonuclease G, putative 0.0332 0.1767 1
Brugia malayi hypothetical protein 0.0087 0.0345 0.051
Schistosoma mansoni hypothetical protein 0.0087 0.0345 0.0236
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.064 0.3553 1
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.0272 0.0476
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0553 0.3047 0.2913
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0087 0.0345 0.051
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0075 0.0273 0.0127
Plasmodium falciparum basic transcription factor 3b, putative 0.0074 0.0272 0.7896
Toxoplasma gondii NAC domain-containing protein 0.0074 0.0272 0.154
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.064 0.3553 1
Echinococcus granulosus gpi ethanolamine phosphate transferase 3 0.0087 0.0345 0.0438
Brugia malayi beta-NAC-like protein 0.0074 0.0272 0.0402
Echinococcus granulosus lysine specific demethylase 5A 0.006 0.019 0.0151
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0553 0.3047 0.2913
Plasmodium falciparum GPI ethanolamine phosphate transferase 3, putative 0.0087 0.0345 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.0108 0.0613
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0112 0.0489 0.0456
Loa Loa (eye worm) hypothetical protein 0.0553 0.3047 0.4506
Echinococcus multilocularis Endonuclease G 0.0332 0.1767 0.1608
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0087 0.0345 0.0158
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0553 0.3047 0.5444
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0157 0.0752 0.0573
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0201 0.0012
Mycobacterium ulcerans hypothetical protein 0.0087 0.0345 0.0988
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.0108 0.0613
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0087 0.0345 0.0438
Toxoplasma gondii melibiase subfamily protein 0.0112 0.0489 0.277
Echinococcus multilocularis gpi ethanolamine phosphate transferase 1 0.0087 0.0345 0.0158
Echinococcus granulosus neuropeptide receptor A26 0.0977 0.5507 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.064 0.3553 1
Schistosoma mansoni hypothetical protein 0.0087 0.0345 0.0236
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0332 0.1767 1
Brugia malayi jmjC domain containing protein 0.006 0.019 0.0281
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0201 0.0172
Entamoeba histolytica phosphatidylinositol-glycan biosynthesis class O protein, putative 0.0087 0.0345 0.0746
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.0086 0.2495
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0553 0.3047 0.2913
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0112 0.0489 0.0456
Brugia malayi acetyltransferase, GNAT family protein 0.0157 0.0752 0.1112
Leishmania major endonuclease G, putative 0.0332 0.1767 1
Echinococcus granulosus Endonuclease G 0.0332 0.1767 0.3072
Brugia malayi endonuclease G, mitochondrial precursor 0.0332 0.1767 0.2612
Brugia malayi jmjC domain containing protein 0.006 0.019 0.0281
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0157 0.0752 0.0855
Schistosoma mansoni hypothetical protein 0.0087 0.0345 0.0236
Trypanosoma cruzi endonuclease G, putative 0.0332 0.1767 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.064 0.3553 1
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.0272 0.0476
Onchocerca volvulus 0.0553 0.3047 0.4211
Giardia lamblia Phosphatidylinositol-glycan biosynthesis, class O protein 0.0087 0.0345 0.0746
Echinococcus multilocularis gpi ethanolamine phosphate transferase 3 0.0087 0.0345 0.0158
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0553 0.3047 0.4506
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0201 0.1138
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.0272 0.0476
Loa Loa (eye worm) hypothetical protein 0.0163 0.0783 0.1158
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0112 0.0489 0.0305
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0201 0.1138
Echinococcus granulosus transferase 0.0087 0.0345 0.0438

Activities

No activities found for this compound.

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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