Detailed information for compound 1761371

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.536 | Formula: C23H47BrN2O
  • H donors: 0 H acceptors: 1 LogP: 7.99 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCCC(=O)N(CCC[N+](CC=C)(C)C)C.[Br-]
  • InChi: 1S/C23H47N2O.BrH/c1-6-8-9-10-11-12-13-14-15-16-17-19-23(26)24(3)20-18-22-25(4,5)21-7-2;/h7H,2,6,8-22H2,1,3-5H3;1H/q+1;/p-1
  • InChiKey: RBRAMVWCFHWFIR-UHFFFAOYSA-M  


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
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 0.1051 0.5
Echinococcus multilocularis aldo keto reductase 0.0367 0.1051 0.1051
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.1272 1 1
Onchocerca volvulus 0.0367 0.1051 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 0.1051 0.1051
Brugia malayi Isocitrate dehydrogenase 0.1272 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.1272 1 1
Onchocerca volvulus 0.0367 0.1051 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 0.1051 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0367 0.1051 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 0.1051 0.1051
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 0.1051 0.1051
Entamoeba histolytica aldose reductase, putative 0.0367 0.1051 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.1272 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.1272 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 0.1051 0.1051
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 0.1051 0.1051
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 0.1051 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.1272 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.1272 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 0.1051 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 0.1051 0.5
Echinococcus granulosus hypothetical protein 0.0367 0.1051 0.1051
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 0.1051 0.1051
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 0.1051 0.1051
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0367 0.1051 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 0.1051 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1272 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 0.1051 0.1051
Toxoplasma gondii isocitrate dehydrogenase 0.1272 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 0.1051 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 0.1051 0.1051
Mycobacterium ulcerans oxidoreductase 0.0367 0.1051 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 0.1051 0.1051
Echinococcus granulosus aldo keto reductase 0.0367 0.1051 0.1051
Trichomonas vaginalis aldo/keto reductase, putative 0.0367 0.1051 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.1272 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 0.1051 0.1051
Echinococcus granulosus aldo keto reductase 0.0367 0.1051 0.1051
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 0.1051 0.1051
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.1272 1 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1272 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1272 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 0.1051 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 0.1051 0.5
Echinococcus multilocularis aldo keto reductase 0.0367 0.1051 0.1051
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1272 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 0.1051 0.1051
Giardia lamblia Aldose reductase 0.0367 0.1051 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 0.1051 0.1051
Echinococcus multilocularis aldo keto reductase 0.0367 0.1051 0.1051
Entamoeba histolytica aldose reductase, putative 0.0367 0.1051 0.5
Onchocerca volvulus 0.0367 0.1051 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 0.1051 0.1051
Entamoeba histolytica aldose reductase, putative 0.0367 0.1051 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0367 0.1051 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1272 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 0.1051 0.1051
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 0.1051 0.1051
Onchocerca volvulus 0.0367 0.1051 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.1272 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0367 0.1051 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 0.1051 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 0.1051 0.1051
Giardia lamblia Aldose reductase 0.0367 0.1051 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0367 0.1051 0.5
Echinococcus multilocularis aldo keto reductase 0.0367 0.1051 0.1051
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 0.1051 0.5
Onchocerca volvulus 0.0367 0.1051 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.1272 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.1272 1 1
Onchocerca volvulus 0.0367 0.1051 0.5
Echinococcus granulosus aldo keto reductase 0.0367 0.1051 0.1051
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1272 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0367 0.1051 0.1051
Trichomonas vaginalis aldo/keto reductase, putative 0.0367 0.1051 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0367 0.1051 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0367 0.1051 0.1051

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 80.09 % 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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