Detailed information for compound 1761381

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.648 | Formula: C29H53BrN2O
  • H donors: 0 H acceptors: 1 LogP: 9.93 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCCCC(=O)N(CCC[N+](Cc1ccccc1)(C)C)C.[Br-]
  • InChi: 1S/C29H53N2O.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-24-29(32)30(2)25-21-26-31(3,4)27-28-22-18-17-19-23-28;/h17-19,22-23H,5-16,20-21,24-27H2,1-4H3;1H/q+1;/p-1
  • InChiKey: XBRQVFFSFHLVMN-UHFFFAOYSA-M  

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
Entamoeba histolytica aldose reductase, putative 0.027 1 1
Loa Loa (eye worm) oxidoreductase 0.027 1 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0078 0.1259 0.1193
Leishmania major prostaglandin f synthase, putative 0.027 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.027 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0078 0.1259 0.1193
Echinococcus multilocularis insulin receptor 0.0052 0.0075 0.0075
Echinococcus granulosus voltage gated potassium channel subunit 0.0078 0.1259 0.1193
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.027 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.027 1 1
Plasmodium vivax aldehyde reductase, putative 0.0078 0.1259 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0052 0.0075 0.0075
Trichomonas vaginalis aldo-keto reductase, putative 0.027 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.027 1 1
Trypanosoma cruzi aldo-keto reductase 0.027 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.027 1 1
Toxoplasma gondii aldose reductase, putative 0.027 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.027 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.027 1 1
Echinococcus multilocularis aldo keto reductase 0.027 1 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0078 0.1259 0.1193
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.027 1 1
Mycobacterium ulcerans oxidoreductase 0.027 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0078 0.1259 0.1259
Schistosoma mansoni tyrosine kinase 0.0164 0.5142 0.5106
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.027 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.027 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.027 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0078 0.1259 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.027 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.027 1 1
Onchocerca volvulus 0.027 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.027 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.027 1 1
Echinococcus multilocularis aldehyde reductase 0.0192 0.6436 0.6436
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.027 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.027 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.027 1 1
Loa Loa (eye worm) oxidoreductase 0.027 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.027 1 1
Onchocerca volvulus 0.027 1 1
Echinococcus granulosus aldo keto reductase 0.027 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.027 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.027 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.027 1 1
Entamoeba histolytica aldose reductase, putative 0.027 1 1
Echinococcus granulosus hypothetical protein 0.027 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.0164 0.5142 0.5106
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.027 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.027 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.027 1 1
Echinococcus granulosus aldehyde reductase 0.0192 0.6436 0.6409
Echinococcus multilocularis aldo keto reductase 0.027 1 1
Schistosoma mansoni potassium channel beta 0.0078 0.1259 0.1193
Mycobacterium leprae Conserved hypothetical protein 0.0192 0.6436 0.5922
Trichomonas vaginalis aldo-keto reductase, putative 0.027 1 1
Onchocerca volvulus 0.027 1 1
Schistosoma mansoni tyrosine kinase 0.0088 0.1696 0.1634
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.027 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0078 0.1259 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.027 1 1
Onchocerca volvulus 0.027 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.027 1 1
Loa Loa (eye worm) oxidoreductase 0.027 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.027 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.027 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0088 0.1696 0.1696
Entamoeba histolytica aldose reductase, putative 0.027 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0164 0.5142 0.5106
Trichomonas vaginalis aldo-keto reductase, putative 0.027 1 1
Giardia lamblia Aldose reductase 0.027 1 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0088 0.1696 0.1634
Echinococcus multilocularis epidermal growth factor receptor 0.0164 0.5142 0.5142
Schistosoma mansoni aldo-keto reductase 0.027 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.027 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0078 0.1259 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.027 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.027 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.027 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.027 1 1
Brugia malayi NADH-dependent xylose reductase 0.0078 0.1259 0.1193
Echinococcus multilocularis aldo keto reductase 0.027 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0164 0.5142 0.5106
Loa Loa (eye worm) oxidoreductase 0.027 1 1
Echinococcus granulosus aldo keto reductase 0.027 1 1
Schistosoma mansoni tyrosine kinase 0.0087 0.1654 0.1591
Schistosoma mansoni tyrosine kinase 0.0087 0.1654 0.1591
Echinococcus granulosus aldo keto reductase family 1 member B4 0.027 1 1
Giardia lamblia Aldose reductase 0.027 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.027 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0088 0.1696 0.1634
Schistosoma mansoni tyrosine kinase 0.0087 0.1654 0.1591
Leishmania major aldo-keto reductase-like protein 0.027 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.027 1 1
Schistosoma mansoni aldo-keto reductase 0.027 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.027 1 1
Onchocerca volvulus 0.027 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.027 1 1
Schistosoma mansoni pol-related 0.027 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.027 1 1
Schistosoma mansoni tyrosine kinase 0.0088 0.1696 0.1634
Trichomonas vaginalis aldo-keto reductase, putative 0.027 1 1
Loa Loa (eye worm) hypothetical protein 0.027 1 1
Echinococcus multilocularis aldo keto reductase 0.027 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.027 1 1
Onchocerca volvulus 0.027 1 1
Trypanosoma brucei prostaglandin f synthase 0.027 1 1
Echinococcus granulosus aldo keto reductase 0.027 1 1
Loa Loa (eye worm) oxidoreductase 0.027 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.027 1 1

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 109.86 % Antiproliferative activity against human NUGC3 cells at 0.1 uM by SRB assay ChEMBL. 23567950

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

No literature references available for this target.

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