Detailed information for compound 1527468

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 505.405 | Formula: C23H29BrN4O4
  • H donors: 4 H acceptors: 3 LogP: 2.75 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(COc1ccccc1)CNCCC(=O)Nc1ccc(cc1)C1=NNC(=O)CC1C.Br
  • InChi: 1S/C23H28N4O4.BrH/c1-16-13-22(30)26-27-23(16)17-7-9-18(10-8-17)25-21(29)11-12-24-14-19(28)15-31-20-5-3-2-4-6-20;/h2-10,16,19,24,28H,11-15H2,1H3,(H,25,29)(H,26,30);1H
  • InChiKey: BKRQQYFIEJWWMQ-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
Loa Loa (eye worm) hypothetical protein 0.0085 0.0081 0.0081
Brugia malayi Trehalase family protein 0.0085 0.0081 0.0081
Schistosoma mansoni alpha-glucosidase 0.0191 0.1304 0.2811
Brugia malayi hypothetical protein 0.0085 0.0081 0.0081
Plasmodium vivax hypothetical protein, conserved 0.0147 0.0792 0.5
Onchocerca volvulus 0.0246 0.1934 0.2386
Treponema pallidum hypothetical protein 0.0085 0.0081 0.5
Mycobacterium leprae Possible hydrolase 0.0119 0.0473 0.5
Loa Loa (eye worm) trehalase 0.0085 0.0081 0.0081
Onchocerca volvulus 0.0246 0.1934 0.2386
Trichomonas vaginalis glucosylceramidase, putative 0.0653 0.6637 0.6637
Trichomonas vaginalis conserved hypothetical protein 0.0246 0.1934 0.1934
Trichomonas vaginalis glucosylceramidase, putative 0.0945 1 1
Loa Loa (eye worm) hypothetical protein 0.048 0.4637 0.4637
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0147 0.0792 0.5
Echinococcus granulosus beta galactosidase 0.048 0.4637 1
Loa Loa (eye worm) trehalase 0.0085 0.0081 0.0081
Brugia malayi hypothetical protein 0.0246 0.1934 0.1934
Loa Loa (eye worm) hypothetical protein 0.0246 0.1934 0.1934
Loa Loa (eye worm) hypothetical protein 0.0161 0.0952 0.0952
Trichomonas vaginalis trehalase, putative 0.0246 0.1934 0.1934
Trichomonas vaginalis glucosylceramidase, putative 0.062 0.6252 0.6252
Mycobacterium tuberculosis Conserved protein 0.0119 0.0473 0.5
Brugia malayi hypothetical protein 0.0085 0.0081 0.0081
Echinococcus multilocularis lysosomal alpha glucosidase 0.0191 0.1304 0.2811
Trichomonas vaginalis glucosylceramidase, putative 0.062 0.6252 0.6252
Loa Loa (eye worm) hypothetical protein 0.0085 0.0081 0.0081
Echinococcus granulosus lysosomal alpha glucosidase 0.0191 0.1304 0.2811
Loa Loa (eye worm) TRE-2 protein 0.0246 0.1934 0.1934
Onchocerca volvulus Trehalase homolog 0.0246 0.1934 0.2386
Trichomonas vaginalis glucosylceramidase, putative 0.0945 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.062 0.6252 0.6252
Brugia malayi trehalase I 0.0085 0.0081 0.0081
Trichomonas vaginalis glucosylceramidase, putative 0.062 0.6252 0.6252
Brugia malayi Trehalase family protein 0.0246 0.1934 0.1934
Loa Loa (eye worm) TRE-1 protein 0.0246 0.1934 0.1934
Trichomonas vaginalis glucosylceramidase, putative 0.0945 1 1
Onchocerca volvulus Glucosylceramidase homolog 0.062 0.6252 1
Echinococcus multilocularis beta galactosidase 0.048 0.4637 1
Loa Loa (eye worm) hypothetical protein 0.0246 0.1934 0.1934
Onchocerca volvulus 0.0246 0.1934 0.2386
Trichomonas vaginalis glucosylceramidase, putative 0.062 0.6252 0.6252
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0191 0.1304 0.1304
Leishmania major glycosyl hydrolase, putative 0.0119 0.0473 0.5
Brugia malayi hypothetical protein 0.0085 0.0081 0.0081
Brugia malayi Trehalase family protein 0.0246 0.1934 0.1934
Brugia malayi trehalase 0.0085 0.0081 0.0081
Schistosoma mansoni alpha-glucosidase 0.0191 0.1304 0.2811
Onchocerca volvulus 0.0246 0.1934 0.2386
Mycobacterium ulcerans glycosyl hydrolase 0.0119 0.0473 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.062 0.6252 0.6252
Trichomonas vaginalis glucosylceramidase, putative 0.0945 1 1
Loa Loa (eye worm) trehalase 0.0246 0.1934 0.1934
Brugia malayi Trehalase protein 5 0.0085 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0246 0.1934 0.1934
Loa Loa (eye worm) hypothetical protein 0.0867 0.9107 0.9107
Onchocerca volvulus 0.0246 0.1934 0.2386
Loa Loa (eye worm) trehalase 0.0246 0.1934 0.1934
Trichomonas vaginalis glucosylceramidase, putative 0.0653 0.6637 0.6637
Brugia malayi Trehalase family protein 0.0085 0.0081 0.0081
Toxoplasma gondii melibiase subfamily protein 0.0078 0 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0191 0.1304 0.1304
Echinococcus multilocularis lysosomal alpha glucosidase 0.0191 0.1304 0.2811
Loa Loa (eye worm) trehalase 0.0246 0.1934 0.1934
Trypanosoma brucei glycosyl hydrolase, putative 0.0119 0.0473 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0085 0.0081 0.0081
Trypanosoma cruzi glycosyl hydrolase, putative 0.0119 0.0473 0.5
Schistosoma mansoni beta-galactosidase 0.048 0.4637 1
Trichomonas vaginalis glucosylceramidase, putative 0.062 0.6252 0.6252
Brugia malayi Trehalase family protein 0.0246 0.1934 0.1934
Brugia malayi Trehalase family protein 0.0246 0.1934 0.1934
Trichomonas vaginalis glucosylceramidase, putative 0.0945 1 1
Loa Loa (eye worm) hypothetical protein 0.0246 0.1934 0.1934
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0945 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0945 1 1
Loa Loa (eye worm) hypothetical protein 0.0246 0.1934 0.1934

Activities

Activity type Activity value Assay description Source Reference
ISA (functional) = 0.86 Intrinsic Sympathomimetic Activity (ISA) determined from the ratio of the maximal compound and isoprenaline induced tachycardia in anesthetized ganglion blocked cats following intravenous administration ChEMBL. 2892934

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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