Detailed information for compound 68137

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 750.818 | Formula: C37H74Br2N4O
  • H donors: 0 H acceptors: 0 LogP: 11.62 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCCCCCCCCOC(CN1CC[N+]2(CC1)CCCC2)CN1CC[N+]2(CC1)CCCC2.[Br-].[Br-]
  • InChi: 1S/C37H74N4O.2BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-34-42-37(35-38-22-30-40(31-23-38)26-17-18-27-40)36-39-24-32-41(33-25-39)28-19-20-29-41;;/h37H,2-36H2,1H3;2*1H/q+2;;/p-2
  • InChiKey: XGZFBDULGWNHGF-UHFFFAOYSA-L  


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
Plasmodium vivax glutathione reductase, putative 0.0879 1 1
Treponema pallidum NADH oxidase 0.0304 0.1234 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0304 0.1234 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0304 0.1234 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0304 0.1234 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0304 0.1234 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0365 0.2165 0.1062
Trypanosoma cruzi trypanothione reductase, putative 0.0879 1 1
Loa Loa (eye worm) glutathione reductase 0.0879 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0365 0.2165 0.1062
Toxoplasma gondii thioredoxin reductase 0.0879 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0304 0.1234 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0304 0.1234 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0879 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0304 0.1234 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0879 1 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0304 0.1234 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0879 1 1
Leishmania major trypanothione reductase 0.0879 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0879 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0879 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0304 0.1234 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0304 0.1234 0.5
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0304 0.1234 0.1234
Plasmodium falciparum glutathione reductase 0.0879 1 1
Trypanosoma brucei trypanothione reductase 0.0879 1 1
Brugia malayi Thioredoxin reductase 0.0879 1 1
Plasmodium falciparum thioredoxin reductase 0.0879 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0365 0.2165 0.1062
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0365 0.2165 0.2165

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 24 % In vivo sedative activity of the compound evaluated by using acetic acid writhing test in mice administered subcutaneously at a dose of 20 mg/kg ChEMBL. 12729652
Inhibition (functional) = 24 % In vivo sedative activity of the compound evaluated by using acetic acid writhing test in mice administered subcutaneously at a dose of 20 mg/kg ChEMBL. 12729652

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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