Detailed information for compound 1462728

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.592 | Formula: C26H28N4OS
  • H donors: 1 H acceptors: 2 LogP: 6.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1SC1CCCCC1)c1nc2n(c1NCc1ccccc1)ccnc2
  • InChi: 1S/C26H28N4OS/c1-31-22-13-12-20(16-23(22)32-21-10-6-3-7-11-21)25-26(28-17-19-8-4-2-5-9-19)30-15-14-27-18-24(30)29-25/h2,4-5,8-9,12-16,18,21,28H,3,6-7,10-11,17H2,1H3
  • InChiKey: DIDFVADCMSHWGM-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 oxidoreductase, aldo/keto reductase family protein 0.0098 0.0479 0.0312
Echinococcus multilocularis aldo keto reductase 0.0098 0.0479 0.0479
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0098 0.0479 0.0487
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0098 0.0479 0.0479
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0454 0.6472 1
Echinococcus multilocularis aldo keto reductase 0.0098 0.0479 0.0479
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0098 0.0479 0.0479
Loa Loa (eye worm) oxidoreductase 0.0098 0.0479 0.0312
Onchocerca volvulus 0.0098 0.0479 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0454 0.6472 1
Schistosoma mansoni amidase 0.0664 1 1
Onchocerca volvulus 0.0098 0.0479 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0664 1 1
Plasmodium falciparum esterase, putative 0.0454 0.6472 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0098 0.0479 0.0479
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0454 0.6472 1
Echinococcus granulosus hypothetical protein 0.0098 0.0479 0.0479
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0098 0.0479 0.0479
Plasmodium vivax PST-A protein 0.0454 0.6472 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0098 0.0479 0.0479
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0098 0.0479 0.0479
Leishmania major prostaglandin f synthase, putative 0.0098 0.0479 0.0487
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0098 0.0479 0.0487
Echinococcus multilocularis aldo keto reductase 0.0098 0.0479 0.0479
Onchocerca volvulus 0.0098 0.0479 0.5
Schistosoma mansoni aldo-keto reductase 0.0098 0.0479 0.0312
Leishmania major aldo-keto reductase-like protein 0.0098 0.0479 0.0487
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0098 0.0479 0.0312
Echinococcus granulosus fatty acid amide hydrolase 1 0.0664 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0098 0.0479 0.0312
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0098 0.0479 0.0479
Loa Loa (eye worm) oxidoreductase 0.0098 0.0479 0.0312
Giardia lamblia Aldose reductase 0.0098 0.0479 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0098 0.0479 0.0479
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0454 0.6472 1
Toxoplasma gondii aldose reductase, putative 0.0098 0.0479 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0454 0.6472 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0098 0.0479 0.0479
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0098 0.0479 0.0479
Onchocerca volvulus 0.0098 0.0479 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0098 0.0479 0.0312
Trichomonas vaginalis conserved hypothetical protein 0.0454 0.6472 1
Echinococcus granulosus aldo keto reductase 0.0098 0.0479 0.0479
Plasmodium falciparum lysophospholipase, putative 0.0454 0.6472 1
Loa Loa (eye worm) hypothetical protein 0.0664 1 1
Mycobacterium ulcerans oxidoreductase 0.0098 0.0479 0.0487
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0454 0.6472 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0664 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0098 0.0479 0.074
Onchocerca volvulus 0.0098 0.0479 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0454 0.6472 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0098 0.0479 0.0479
Mycobacterium tuberculosis Probable oxidoreductase 0.0098 0.0479 0.0487
Schistosoma mansoni pol-related 0.0098 0.0479 0.0312
Onchocerca volvulus 0.0098 0.0479 0.5
Echinococcus granulosus aldo keto reductase 0.0098 0.0479 0.0479
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0098 0.0479 0.0479
Trypanosoma cruzi aldo-keto reductase 0.0098 0.0479 0.0487
Trypanosoma brucei aldo-keto reductase, putative 0.0098 0.0479 0.0487
Echinococcus granulosus fatty acid amide hydrolase 1 0.0664 1 1
Loa Loa (eye worm) oxidoreductase 0.0098 0.0479 0.0312
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0454 0.6472 1
Schistosoma mansoni aldo-keto reductase 0.0098 0.0479 0.0312
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.008 0.0173 0.0267
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0098 0.0479 0.0479
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0098 0.0479 0.0479
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0098 0.0479 0.0479
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0664 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0098 0.0479 0.0479
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0454 0.6472 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0479 0.0312
Trypanosoma cruzi monoglyceride lipase, putative 0.0454 0.6472 1
Echinococcus granulosus aldo keto reductase 0.0098 0.0479 0.0479
Giardia lamblia Aldose reductase 0.0098 0.0479 0.5
Plasmodium falciparum lysophospholipase, putative 0.0454 0.6472 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0098 0.0479 0.0487
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.008 0.0173 0.5
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.008 0.0173 0.0173
Leishmania major monoglyceride lipase, putative 0.0454 0.6472 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.008 0.0173 0.0173
Trypanosoma brucei monoglyceride lipase, putative 0.0454 0.6472 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0098 0.0479 0.0479
Mycobacterium ulcerans lysophospholipase 0.0454 0.6472 1
Trypanosoma brucei prostaglandin f synthase 0.0098 0.0479 0.0487
Mycobacterium ulcerans hypothetical protein 0.0454 0.6472 1
Echinococcus multilocularis aldo keto reductase 0.0098 0.0479 0.0479
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.008 0.0173 0.5
Plasmodium falciparum lysophospholipase, putative 0.0454 0.6472 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.008 0.0173 0.0173
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.008 0.0173 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0098 0.0479 0.0479
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.008 0.0173 0.0267
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0098 0.0479 0.0479
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0454 0.6472 1
Trypanosoma brucei monoglyceride lipase, putative 0.0454 0.6472 1
Loa Loa (eye worm) oxidoreductase 0.0098 0.0479 0.0312
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.008 0.0173 0.0173
Loa Loa (eye worm) oxidoreductase 0.0098 0.0479 0.0312
Trichomonas vaginalis conserved hypothetical protein 0.0454 0.6472 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0098 0.0479 0.0479

Activities

No activities found for this compound.

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

No literature references available for this target.

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