Detailed information for compound 814217

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 383.507 | Formula: C21H25N3O2S
  • H donors: 1 H acceptors: 3 LogP: 2.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1csc2c1CCCC2
  • InChi: 1S/C21H25N3O2S/c1-13-18(10-23-14(2)25)16-7-8-24(11-15(16)9-22-13)21(26)19-12-27-20-6-4-3-5-17(19)20/h9,12H,3-8,10-11H2,1-2H3,(H,23,25)
  • InChiKey: PJSXGOVXAQIKLZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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) heat shock protein 90 0.0034 0.9897 1
Trypanosoma brucei heat shock protein, putative 0.0034 0.9897 0.9897
Echinococcus granulosus endoplasmin 0.0027 0.6482 0.655
Mycobacterium ulcerans heat shock protein 90 0.0027 0.6482 0.5
Trypanosoma cruzi trans-sialidase, putative 0.0034 0.9998 0.9998
Trypanosoma brucei trans-sialidase, putative 0.0034 1 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0034 1 1
Trypanosoma brucei heat shock protein, putative 0.0034 0.9897 0.9897
Trypanosoma cruzi trans-sialidase, putative 0.0034 0.9998 0.9998
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Trypanosoma brucei heat shock protein 90, putative 0.0034 0.9897 0.9897
Trypanosoma brucei heat shock protein, putative 0.0034 0.9897 0.9897
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0034 1 1
Schistosoma mansoni endoplasmin 0.0034 0.9897 1
Plasmodium vivax heat shock protein 86, putative 0.0034 0.9897 1
Plasmodium falciparum endoplasmin, putative 0.0021 0.3415 0.345
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Echinococcus granulosus heat shock protein 90 0.0034 0.9897 1
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Trichomonas vaginalis heat shock protein, putative 0.0034 0.9897 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0034 1 1
Trypanosoma brucei trans-sialidase, putative 0.0034 1 1
Trypanosoma cruzi trans-sialidase, putative 0.0034 0.9998 0.9998
Trichomonas vaginalis heat shock protein, putative 0.0027 0.6482 0.655
Trypanosoma cruzi heat shock protein 85, putative 0.0034 0.9897 0.9897
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0027 0.6482 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0034 0.9897 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0027 0.6482 0.655
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0034 1 1
Trypanosoma brucei heat shock protein, putative 0.0034 0.9897 0.9897
Trichomonas vaginalis heat shock protein, putative 0.0021 0.3415 0.345
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Schistosoma mansoni heat shock protein 0.0034 0.9897 1
Trypanosoma cruzi heat shock protein 85, putative 0.0034 0.9897 0.9897
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0034 1 1
Brugia malayi Endoplasmin precursor 0.0034 0.9897 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0027 0.6482 0.5
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0027 0.6482 0.655
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Trypanosoma cruzi trans-sialidase, putative 0.0034 1 1
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Trypanosoma cruzi heat shock protein 90, putative 0.002 0.3026 0.3026
Brugia malayi heat shock protein 90 0.0034 0.9897 1
Echinococcus multilocularis heat shock protein 90 0.0034 0.9897 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0034 1 1
Toxoplasma gondii heat shock protein 90, putative 0.0034 0.9897 1
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Schistosoma mansoni heat shock protein 0.0034 0.9897 1
Trypanosoma cruzi heat shock protein 85, putative 0.0027 0.6482 0.6482
Trichomonas vaginalis heat shock protein, putative 0.0027 0.6482 0.655
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0027 0.6482 0.5
Trypanosoma brucei heat shock protein, putative 0.0034 0.9897 0.9897
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Plasmodium vivax endoplasmin, putative 0.0034 0.9897 1
Echinococcus granulosus heat shock protein 0.0034 0.9897 1
Trypanosoma cruzi trans-sialidase, putative 0.0034 0.9998 0.9998
Trypanosoma brucei Heat shock protein 83, putative 0.0034 0.9897 0.9897
Trichomonas vaginalis endoplasmin, putative 0.0021 0.3415 0.345
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Echinococcus multilocularis heat shock protein 0.0034 0.9897 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0034 1 1
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Trypanosoma brucei trans-sialidase, putative 0.0034 1 1
Trypanosoma cruzi trans-sialidase, putative 0.0034 1 1
Echinococcus granulosus heat shock protein 90 0.0027 0.6482 0.655
Trypanosoma cruzi heat shock protein 90, putative 0.0027 0.6482 0.6482
Loa Loa (eye worm) endoplasmin 0.0034 0.9897 1
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Trypanosoma brucei heat shock protein, putative 0.0034 0.9897 0.9897
Trypanosoma brucei heat shock protein, putative 0.0034 0.9897 0.9897
Echinococcus multilocularis heat shock protein 90 0.0027 0.6482 0.655
Trypanosoma cruzi heat shock protein 85, putative 0.0034 0.9897 0.9897
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Trypanosoma brucei heat shock protein 90, putative 0.0034 0.9897 0.9897
Trypanosoma brucei trans-sialidase, putative 0.0034 1 1
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0014 0 0.5
Trypanosoma cruzi Heat shock protein 83, putative 0.0034 0.9897 0.9897
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0034 1 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0034 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0034 0.9897 0.9897
Toxoplasma gondii heat shock protein HSP90 0.0034 0.9897 1
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Trichomonas vaginalis heat shock protein, putative 0.0027 0.6482 0.655
Trypanosoma cruzi trans-sialidase, putative 0.0034 1 1
Entamoeba histolytica heat shock protein 90, putative 0.0034 0.9897 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0034 0.9897 1
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0034 1 1
Plasmodium falciparum heat shock protein 90 0.0034 0.9897 1
Treponema pallidum heat shock protein 90 0.0027 0.6482 0.5
Leishmania major heat shock protein 83-1 0.0034 0.9897 1
Trypanosoma brucei trans-sialidase, putative 0.0034 1 1
Trypanosoma brucei heat shock protein, putative 0.0034 0.9897 0.9897
Trypanosoma cruzi trans-sialidase, Group I, putative 0.0034 1 1
Schistosoma mansoni endoplasmin 0.0034 0.9897 1
Echinococcus multilocularis endoplasmin 0.0027 0.6482 0.655

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.