Detailed information for compound 440317

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 739.701 | Formula: C39H43BrN6O4
  • H donors: 1 H acceptors: 4 LogP: 5.57 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCCNc1cc2c3c4c1c1ccc5c6c1c(c4ccc3c(=O)n(c2=O)CCCN(C)C)c(Br)cc6c(=O)n(c5=O)CCCN(C)C)C
  • InChi: 1S/C39H43BrN6O4/c1-42(2)15-7-14-41-29-21-27-31-25(37(48)46(39(27)50)19-9-17-44(5)6)12-10-22-32-28(40)20-26-30-24(13-11-23(34(30)32)33(29)35(22)31)36(47)45(38(26)49)18-8-16-43(3)4/h10-13,20-21,41H,7-9,14-19H2,1-6H3
  • InChiKey: ZRZIYOQRSUSFAB-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
Brugia malayi hypothetical protein 0.011 0.2322 0.213
Brugia malayi Peptidase family M1 containing protein 0.0039 0.0245 0.0002
Schistosoma mansoni chromobox protein 0.0069 0.1125 0.4237
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.2322 0.2129
Onchocerca volvulus 0.011 0.2322 0.2322
Brugia malayi Peptidase family M1 containing protein 0.011 0.2322 0.213
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0039 0.0245 0.5
Toxoplasma gondii aminopeptidase N protein 0.0039 0.0245 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.011 0.2322 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.2322 0.2129
Loa Loa (eye worm) hypothetical protein 0.0263 0.6797 0.7659
Loa Loa (eye worm) hypothetical protein 0.0039 0.0245 0.0276
Toxoplasma gondii aminopeptidase N, putative 0.0039 0.0245 0.5
Brugia malayi TATA binding protein associated factor 0.0039 0.0245 0.0002
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.1125 0.1267
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.2322 0.2129
Loa Loa (eye worm) hypothetical protein 0.0039 0.0245 0.0276
Trypanosoma cruzi aminopeptidase, putative 0.011 0.2322 1
Loa Loa (eye worm) TATA binding protein associated factor 0.0039 0.0245 0.0276
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.011 0.2322 1
Brugia malayi Heterochromatin protein 1 0.0069 0.1125 0.0904
Echinococcus granulosus chromobox protein 1 0.0069 0.1125 0.0902
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2322 0.2129
Loa Loa (eye worm) hypothetical protein 0.0039 0.0245 0.0276
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0071 0.1195 0.0975
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0039 0.0245 0.0276
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0039 0.0245 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.011 0.2322 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.011 0.2322 1
Echinococcus multilocularis chromobox protein 1 0.0069 0.1125 0.0902
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.011 0.2322 1
Onchocerca volvulus 0.0039 0.0245 0.0245
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0071 0.1195 0.4578
Echinococcus multilocularis aminopeptidase N 0.0373 1 1
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1125 0.4242
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.011 0.2322 1
Echinococcus multilocularis chromobox protein 1 0.0069 0.1125 0.0902
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.011 0.2322 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.011 0.2322 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2322 0.2129
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0328 0.0411
Loa Loa (eye worm) aminopeptidase N 0.011 0.2322 0.2616
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0328 0.0328
Trypanosoma brucei Aminopeptidase M1, putative 0.011 0.2322 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2322 0.2129
Loa Loa (eye worm) hypothetical protein 0.0039 0.0243 0.0274
Brugia malayi hypothetical protein 0.0039 0.0245 0.0002
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1125 0.4242
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2322 0.2129
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0039 0.0245 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.011 0.2322 0.2129
Echinococcus granulosus aminopeptidase N 0.0373 1 1
Loa Loa (eye worm) hypothetical protein 0.0335 0.8874 1
Toxoplasma gondii aminopeptidase n, putative 0.0039 0.0245 0.5
Entamoeba histolytica aminopeptidase, putative 0.011 0.2322 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.011 0.2322 1
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0328 0.0411
Echinococcus granulosus puromycin sensitive aminopeptidase 0.011 0.2322 0.2129
Mycobacterium ulcerans aminopeptidase N PepN 0.011 0.2322 1
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0071 0.1195 0.4578
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0039 0.0245 0.0008
Loa Loa (eye worm) hypothetical protein 0.0071 0.1195 0.1347
Loa Loa (eye worm) peptidase family M1 containing protein 0.0302 0.7923 0.8929
Echinococcus granulosus chromobox protein 1 0.0069 0.1125 0.0902
Onchocerca volvulus 0.0373 1 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.011 0.2322 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1195 0.1347
Schistosoma mansoni chromobox protein 0.0069 0.1125 0.4237
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0039 0.0245 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0243 0.0243
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.011 0.2322 0.2129

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 18 % Inhibition of human telomerase at 2 uM after 2 hrs by TRAP assay ChEMBL. 17317176
Inhibition (binding) = 49 % Inhibition of human telomerase at 5 uM after 2 hrs by TRAP assay ChEMBL. 17317176
Inhibition (binding) = 55 % Inhibition of human telomerase at 10 uM after 2 hrs by TRAP assay ChEMBL. 17317176
Inhibition (binding) = 59 % Inhibition of human telomerase at 20 uM after 2 hrs by TRAP assay ChEMBL. 17317176

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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