Detailed information for compound 20050

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 702.703 | Formula: C36H40BrN5O3S
  • H donors: 3 H acceptors: 3 LogP: 5.1 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)CCC(=O)Nc1cc(Br)ccc1Sc1cccc(c1)NC(=O)CCCC(=O)NCc1ccc2c(c1)cccc2
  • InChi: 1S/C36H40BrN5O3S/c1-41-18-20-42(21-19-41)17-16-36(45)40-32-23-29(37)14-15-33(32)46-31-9-4-8-30(24-31)39-35(44)11-5-10-34(43)38-25-26-12-13-27-6-2-3-7-28(27)22-26/h2-4,6-9,12-15,22-24H,5,10-11,16-21,25H2,1H3,(H,38,43)(H,39,44)(H,40,45)
  • InChiKey: NLKHDWGHJGIYPF-UHFFFAOYSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0393 0.0635 0.0632
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0086 0.006 0.0054
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0086 0.006 0.0054
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0086 0.006 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0608 0.1036 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0086 0.006 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0086 0.006 0.5
Leishmania major mitochondrial DNA polymerase beta 0.0334 0.0524 0.0335
Toxoplasma gondii serine carboxypeptidase s28 protein 0.0086 0.006 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0086 0.006 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0086 0.006 0.5
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0086 0.006 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0086 0.006 0.0952
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0565 0.0956 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0086 0.006 0.5
Loa Loa (eye worm) hypothetical protein 0.0393 0.0635 0.0632
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0086 0.006 0.5
Loa Loa (eye worm) hypothetical protein 0.0393 0.0635 0.0632
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0086 0.006 0.5
Onchocerca volvulus 0.0086 0.006 0.5
Brugia malayi NNMT/PNMT/TEMT family protein 0.2247 0.4101 0.4099
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0086 0.006 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0393 0.0635 1
Brugia malayi Serine protease Z688.6 precursor 0.0086 0.006 0.0057
Trichomonas vaginalis conserved hypothetical protein 0.0086 0.006 0.5
Brugia malayi Serine carboxypeptidase S28 family protein 0.0393 0.0635 0.0632
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.2247 0.4101 0.4099
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.0393 0.0635 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0086 0.006 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.5402 1 1
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0086 0.006 0.5
Loa Loa (eye worm) hypothetical protein 0.2247 0.4101 0.4099
Loa Loa (eye worm) hypothetical protein 0.5402 1 1
Loa Loa (eye worm) hypothetical protein 0.2247 0.4101 0.4099
Trichomonas vaginalis lysosomal pro-X carboxypeptidase, putative 0.0086 0.006 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0086 0.006 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0158 0.0195 0.0189
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0086 0.006 0.0952
Leishmania major C-8 sterol isomerase-like protein 0.5402 1 1
Brugia malayi Serine protease Z688.6 precursor 0.0086 0.006 0.0057
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0334 0.0524 0.0518
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0334 0.0524 0.0335
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0086 0.006 0.5
Trypanosoma cruzi putative prolyl carboxypeptidase, putative 0.0086 0.006 0.0054
Trypanosoma cruzi C-8 sterol isomerase, putative 0.5402 1 1
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0086 0.006 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.006 0.0057
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0608 0.1036 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0334 0.0524 0.0518
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0086 0.006 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0393 0.0635 1
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0086 0.006 0.5
Giardia lamblia Thymus-specific serine protease precursor 0.0086 0.006 0.5
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0086 0.006 0.5
Giardia lamblia Serine peptidase, putative 0.0086 0.006 0.5
Loa Loa (eye worm) hypothetical protein 0.2761 0.5062 0.5061

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 25 uM Inhibition of trypanothione reductase from T. cruzi, in the presence 57 microM of trypanothione T(SH)2 ChEMBL. 9871730
IC50 (binding) = 25 uM Inhibition of trypanothione reductase from T. cruzi, in the presence 57 microM of trypanothione T(SH)2 ChEMBL. 9871730

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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