Detailed information for compound 173319

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 734.885 | Formula: C36H42N6O7S2
  • H donors: 2 H acceptors: 6 LogP: 4.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: N=C(N1CCCC1)N/N=C/c1ccc(cc1)OCc1n(C)c2c([n+]1C)cccc2.Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)O
  • InChi: 1S/C22H27N6O.2C7H8O3S/c1-26-19-7-3-4-8-20(19)27(2)21(26)16-29-18-11-9-17(10-12-18)15-24-25-22(23)28-13-5-6-14-28;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-4,7-12,15H,5-6,13-14,16H2,1-2H3,(H2,23,25);2*2-5H,1H3,(H,8,9,10)/q+1;;/p-1/b24-15+;;
  • InChiKey: FNLVIKLNMBWCNI-PCLWTAJYSA-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
Plasmodium falciparum nitric oxide synthase, putative 0.0016 0 0.5
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.08 0.9071 1
Trichomonas vaginalis glucosylceramidase, putative 0.08 0.9071 1
Trypanosoma cruzi p450 reductase, putative 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0045 0.0338 0.0565
Trichomonas vaginalis glucosylceramidase, putative 0.0525 0.5887 0.649
Echinococcus multilocularis survival motor neuron protein 1 0.0222 0.2386 0.2386
Trichomonas vaginalis glucosylceramidase, putative 0.0553 0.6214 0.6851
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0034 0.0204 0.0204
Trichomonas vaginalis glucosylceramidase, putative 0.0525 0.5887 0.649
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0234 0.2515 0.2773
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0016 0 0.5
Schistosoma mansoni survival motor neuron protein 0.0045 0.0338 0.0565
Trichomonas vaginalis glucosylceramidase, putative 0.0525 0.5887 0.649
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.08 0.9071 1
Brugia malayi hypothetical protein 0.0222 0.2386 0.263
Trichomonas vaginalis glucosylceramidase, putative 0.08 0.9071 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0016 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0525 0.5887 0.649
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0016 0 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0016 0 0.5
Entamoeba histolytica hypothetical protein 0.0034 0.0204 0.5
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0881 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0034 0.0204 0.0342
Trichomonas vaginalis glucosylceramidase, putative 0.08 0.9071 1
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0234 0.2515 0.2773
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0016 0 0.5
Schistosoma mansoni alpha-l-fucosidase 0.0533 0.5972 1
Entamoeba histolytica hypothetical protein 0.0034 0.0204 0.5
Mycobacterium ulcerans alpha-L-fucosidase 0.0881 1 1
Brugia malayi Alpha-L-fucosidase family protein 0.0533 0.5972 0.6584
Echinococcus granulosus survival motor neuron protein 1 0.0222 0.2386 0.2386
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0016 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.08 0.9071 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0016 0 0.5
Entamoeba histolytica hypothetical protein 0.0034 0.0204 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0525 0.5887 0.649
Trichomonas vaginalis glucosylceramidase, putative 0.08 0.9071 1
Entamoeba histolytica hypothetical protein 0.0034 0.0204 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0034 0.0204 0.0204
Brugia malayi hypothetical protein 0.0034 0.0204 0.0225
Leishmania major p450 reductase, putative 0.0016 0 0.5
Loa Loa (eye worm) alpha-L-fucosidase 0.0533 0.5972 0.6584
Trichomonas vaginalis glucosylceramidase, putative 0.0553 0.6214 0.6851
Trichomonas vaginalis glucosylceramidase, putative 0.08 0.9071 1
Onchocerca volvulus Glucosylceramidase homolog 0.0525 0.5887 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.2386 0.263
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0204 0.0342
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0016 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0525 0.5887 0.649
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0045 0.0338 0.0372
Trichomonas vaginalis glucosylceramidase, putative 0.0525 0.5887 0.649

Activities

Activity type Activity value Assay description Source Reference
CD50 (functional) = 0.8 mg kg-1 Trypanocidal Activity at I.C.E. value 0.33 when administered subcutaneously. ChEMBL. 2296025
CD50 (functional) = 0.8 mg kg-1 Trypanocidal Activity at I.C.E. value 0.33 when administered subcutaneously. ChEMBL. 2296025
CD50 (functional) = 6.6 mg kg-1 Trypanocidal Activity at I.C.E. value 0.57 when administered perorally. ChEMBL. 2296025
CD50 (functional) = 6.6 mg kg-1 Trypanocidal Activity at I.C.E. value 0.57 when administered perorally. 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

Bibliographic References

1 literature reference was collected for this gene.

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