Detailed information for compound 171374

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.231 | Formula: C18H24Br2N6
  • H donors: 2 H acceptors: 0 LogP: 3.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[n+]1c(cn2c1CCCC2)c1ccc(cc1)/C=N/NC1=NCCN1.[Br-].Br
  • InChi: 1S/C18H23N6.2BrH/c1-23-16(13-24-11-3-2-4-17(23)24)15-7-5-14(6-8-15)12-21-22-18-19-9-10-20-18;;/h5-8,12-13H,2-4,9-11H2,1H3,(H2,19,20,22);2*1H/q+1;;/p-1/b21-12+;;
  • InChiKey: OQYCWFIUHJWXDJ-VNFMCAGGSA-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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0195 0.463 0.463
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0195 0.463 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0195 0.463 0.463
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0195 0.463 0.7204
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0195 0.463 0.6893
Trichomonas vaginalis D-aminoacylase, putative 0.004 0 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0195 0.463 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0255 0.6427 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0446 0.0663
Mycobacterium leprae Probable lipase LipE 0.004 0 0.5
Onchocerca volvulus 0.0055 0.0446 1
Toxoplasma gondii isocitrate dehydrogenase 0.0195 0.463 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0195 0.463 1
Mycobacterium leprae conserved hypothetical protein 0.004 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0265 0.6717 1
Schistosoma mansoni cellular tumor antigen P53 0.0055 0.0446 0.0962
Mycobacterium ulcerans hypothetical protein 0.004 0 0.5
Brugia malayi isocitrate dehydrogenase 0.0195 0.463 0.6893
Trichomonas vaginalis esterase, putative 0.004 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0195 0.463 0.463
Trichomonas vaginalis D-aminoacylase, putative 0.004 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0265 0.6717 1
Brugia malayi Isocitrate dehydrogenase 0.0195 0.463 0.6893
Brugia malayi MH2 domain containing protein 0.0265 0.6717 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0195 0.463 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0195 0.463 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0195 0.463 1
Echinococcus multilocularis tumor protein p63 0.0375 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0195 0.463 0.463
Mycobacterium ulcerans esterase/lipase LipP 0.004 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0195 0.463 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0195 0.463 1
Toxoplasma gondii isocitrate dehydrogenase 0.0195 0.463 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0195 0.463 0.463
Trichomonas vaginalis D-aminoacylase, putative 0.004 0 0.5
Mycobacterium ulcerans lipase LipD 0.004 0 0.5
Mycobacterium ulcerans beta-lactamase 0.004 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0195 0.463 0.463

Activities

Activity type Activity value Assay description Source Reference
CD50 (functional) = 0.4 mg kg-1 Trypanocidal Activity at I.C.E. value 0.44 when administered subcutaneously. ChEMBL. 2296025
CD50 (functional) = 0.4 mg kg-1 Trypanocidal Activity at I.C.E. value 0.44 when administered subcutaneously. ChEMBL. 2296025

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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