Detailed information for compound 1085630

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 505.657 | Formula: C31H35N7
  • H donors: 1 H acceptors: 3 LogP: 3.95 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1cncc(c1)c1nc2c(n1CCNCc1ccccc1)cccc2N1CCC(CC1)N1CCCC1
  • InChi: 1S/C31H35N7/c32-20-25-19-26(23-34-22-25)31-35-30-28(37-16-11-27(12-17-37)36-14-4-5-15-36)9-6-10-29(30)38(31)18-13-33-21-24-7-2-1-3-8-24/h1-3,6-10,19,22-23,27,33H,4-5,11-18,21H2
  • InChiKey: NFFZVPRCVDXVDO-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
Onchocerca volvulus 0.0104 0.1994 0.2648
Echinococcus multilocularis survival motor neuron protein 1 0.0241 0.6407 0.6407
Brugia malayi hexokinase 0.0166 0.3982 0.5776
Echinococcus granulosus hexokinase 0.0166 0.3982 0.3982
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0141 0.3196 1
Brugia malayi AMP-binding enzyme family protein 0.0051 0.0289 0.042
Onchocerca volvulus 0.0166 0.3982 0.5631
Schistosoma mansoni tar DNA-binding protein 0.0075 0.1053 0.1053
Loa Loa (eye worm) hypothetical protein 0.0241 0.6407 0.9293
Schistosoma mansoni tar DNA-binding protein 0.0075 0.1053 0.1053
Loa Loa (eye worm) hypothetical protein 0.0051 0.0289 0.042
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.4749 0.4749
Loa Loa (eye worm) hexokinase 0.0166 0.3982 0.5776
Brugia malayi RNA recognition motif domain containing protein 0.0075 0.1053 0.1528
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0178 0.0178
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.019 0.4749 0.6889
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0178 0.0178
Schistosoma mansoni lipoxygenase 0.0055 0.0405 0.0405
Echinococcus multilocularis hexokinase type 2 0.0166 0.3982 0.3982
Entamoeba histolytica acyl-CoA synthetase, putative 0.0051 0.0289 0.0364
Schistosoma mansoni thyroid hormone receptor 0.0155 0.3634 0.3634
Leishmania major 4-coumarate:coa ligase-like protein 0.0051 0.0289 0.0727
Brugia malayi TAR-binding protein 0.0075 0.1053 0.1528
Onchocerca volvulus 0.0051 0.0289 0.0091
Treponema pallidum fructose-bisphosphate aldolase 0.0289 0.7961 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0289 0.042
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.7961 1
Echinococcus multilocularis hexokinase 0.0166 0.3982 0.3982
Loa Loa (eye worm) TAR-binding protein 0.0075 0.1053 0.1528
Schistosoma mansoni alpha-glucosidase 0.0163 0.3899 0.3899
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0178 0.0178
Echinococcus multilocularis thyroid hormone receptor alpha 0.0155 0.3634 0.3634
Echinococcus multilocularis hexokinase 0.0166 0.3982 0.3982
Loa Loa (eye worm) hypothetical protein 0.0053 0.0342 0.0497
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0055 0.0405 0.0405
Trypanosoma cruzi hexokinase, putative 0.0166 0.3982 1
Schistosoma mansoni tar DNA-binding protein 0.0075 0.1053 0.1053
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0075 0.1053 0.1528
Trypanosoma brucei hexokinase 0.0166 0.3982 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0051 0.0289 0.0364
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0125 0.2658 0.2658
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0178 0.0178
Echinococcus granulosus hexokinase 0.0166 0.3982 0.3982
Echinococcus granulosus hexokinase 0.0166 0.3982 0.3982
Brugia malayi hexokinase type II 0.0053 0.0342 0.0497
Schistosoma mansoni hypothetical protein 0.0125 0.2658 0.2658
Entamoeba histolytica hexokinase 2 0.0166 0.3982 0.5002
Loa Loa (eye worm) hypothetical protein 0.0051 0.0289 0.042
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.7961 1
Echinococcus multilocularis geminin 0.0353 1 1
Onchocerca volvulus 0.011 0.2176 0.2921
Echinococcus multilocularis hexokinase 0.0166 0.3982 0.3982
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.4749 0.4749
Schistosoma mansoni hypothetical protein 0.0353 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.7961 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.2286 0.3315
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.7961 1
Onchocerca volvulus Hexokinase homolog 0.0104 0.1994 0.2648
Brugia malayi Hexokinase family protein 0.0166 0.3982 0.5776
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0229 0.0332
Echinococcus multilocularis tar DNA binding protein 0.0075 0.1053 0.1053
Schistosoma mansoni survival motor neuron protein 0.0049 0.0229 0.0229
Brugia malayi hypothetical protein 0.0256 0.6894 1
Brugia malayi Hexokinase family protein 0.0051 0.0297 0.0431
Loa Loa (eye worm) hypothetical protein 0.0256 0.6894 1
Brugia malayi hypothetical protein 0.0241 0.6407 0.9293
Brugia malayi Hexokinase family protein 0.0104 0.1994 0.2892
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0125 0.2658 0.2658
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0234 0.034
Trypanosoma cruzi hexokinase, putative 0.0166 0.3982 1
Loa Loa (eye worm) hexokinase 0.0166 0.3982 0.5776
Onchocerca volvulus Huntingtin homolog 0.0256 0.6894 1
Schistosoma mansoni hexokinase 0.0166 0.3982 0.3982
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0141 0.3196 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0178 0.0178
Loa Loa (eye worm) hexokinase 0.0104 0.1994 0.2892
Entamoeba histolytica hexokinase 1 0.0166 0.3982 0.5002
Giardia lamblia Fructose-bisphosphate aldolase 0.0289 0.7961 0.5
Echinococcus granulosus hexokinase type 2 0.0166 0.3982 0.3982
Loa Loa (eye worm) hypothetical protein 0.0256 0.6894 1
Brugia malayi AMP-binding enzyme family protein 0.0051 0.0289 0.042
Brugia malayi RNA binding protein 0.0075 0.1053 0.1528
Entamoeba histolytica acyl-coA synthetase, putative 0.0051 0.0289 0.0364
Schistosoma mansoni tar DNA-binding protein 0.0075 0.1053 0.1053
Loa Loa (eye worm) hypothetical protein 0.0049 0.0234 0.034
Onchocerca volvulus 0.0166 0.3982 0.5631
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.7961 1
Schistosoma mansoni hypothetical protein 0.0049 0.0229 0.0229
Loa Loa (eye worm) hexokinase 0.0051 0.0297 0.0431
Onchocerca volvulus 0.0166 0.3982 0.5631
Echinococcus granulosus tar DNA binding protein 0.0075 0.1053 0.1053
Schistosoma mansoni tar DNA-binding protein 0.0075 0.1053 0.1053
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0055 0.0405 0.0405
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0178 0.0178
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0234 0.034
Leishmania major hexokinase, putative 0.0166 0.3982 1
Trypanosoma brucei hexokinase, putative 0.0166 0.3982 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.7961 1
Loa Loa (eye worm) hexokinase type II 0.0166 0.3982 0.5776
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0141 0.3196 1
Plasmodium vivax hexokinase, putative 0.0166 0.3982 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0178 0.0258
Loa Loa (eye worm) hypothetical protein 0.0053 0.0342 0.0497
Leishmania major hexokinase, putative 0.0166 0.3982 1
Plasmodium falciparum hexokinase 0.0166 0.3982 0.5
Brugia malayi AMP-binding enzyme family protein 0.0051 0.0289 0.042
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0234 0.034
Toxoplasma gondii hexokinase 0.0166 0.3982 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.7961 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0289 0.7961 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.019 0.4749 0.6889
Schistosoma mansoni hypothetical protein 0.0353 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0289 0.7961 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0178 0.0258
Loa Loa (eye worm) RNA binding protein 0.0075 0.1053 0.1528
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0178 0.0178
Leishmania major 4-coumarate:coa ligase-like protein 0.0051 0.0289 0.0727
Echinococcus granulosus lysosomal alpha glucosidase 0.019 0.4749 0.4749
Schistosoma mansoni alpha-glucosidase 0.0163 0.3899 0.3899
Onchocerca volvulus Huntingtin homolog 0.0256 0.6894 1
Trypanosoma brucei hexokinase 0.0166 0.3982 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.7961 1
Echinococcus granulosus survival motor neuron protein 1 0.0241 0.6407 0.6407
Leishmania major 4-coumarate:coa ligase-like protein 0.0051 0.0289 0.0727
Schistosoma mansoni thyroid hormone receptor 0.0155 0.3634 0.3634

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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