Detailed information for compound 336736

Basic information

Technical information
  • TDR Targets ID: 336736
  • Name: 8-(4-chlorophenyl)sulfanyl-9-pent-4-ynylpurin -6-amine
  • MW: 343.834 | Formula: C16H14ClN5S
  • H donors: 1 H acceptors: 3 LogP: 3.6 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCCCn1c(Sc2ccc(cc2)Cl)nc2c1ncnc2N
  • InChi: 1S/C16H14ClN5S/c1-2-3-4-9-22-15-13(14(18)19-10-20-15)21-16(22)23-12-7-5-11(17)6-8-12/h1,5-8,10H,3-4,9H2,(H2,18,19,20)
  • InChiKey: ZBGJAJZKWFRSPU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-(4-chlorophenyl)sulfanyl-9-pent-4-ynyl-purin-6-amine
  • 8-[(4-chlorophenyl)thio]-9-pent-4-ynyl-6-purinamine
  • [8-[(4-chlorophenyl)thio]-9-pent-4-ynyl-purin-6-yl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus heat shock protein 90, alpha (cytosolic), class A member 1 Starlite/ChEMBL References
Homo sapiens heat shock protein 90kDa beta (Grp94), member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Theileria parva heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma mansoni heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium yoelii heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus multilocularis heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Candida albicans hypothetical protein Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania braziliensis heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania braziliensis heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium yoelii heat shock 90 kDa protein homolog Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 85, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Loa Loa (eye worm) heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Giardia lamblia Heat shock protein HSP 90-alpha Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus endoplasmin Get druggable targets OG5_126623 All targets in OG5_126623
Toxoplasma gondii heat shock protein HSP90 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei gambiense Heat shock protein 83, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum ko:K04079 molecular chaperone HtpG, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania infantum heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma mansoni endoplasmin Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium berghei heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Loa Loa (eye worm) endoplasmin Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium knowlesi endoplasmin, putative Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma mansoni heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum IPR003367,Thrombospondin type 3 repeat;IPR002048,Calcium-binding EF-hand,domain-containing Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus multilocularis heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium knowlesi heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania mexicana lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus multilocularis heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium yoelii putative heat shock protein 81-2 Get druggable targets OG5_126623 All targets in OG5_126623
Neospora caninum HSP90, related Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei Heat shock protein 83, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 85, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania infantum lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative Get druggable targets OG5_126623 All targets in OG5_126623
Candida albicans heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum Heat shock protein 83, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei gambiense heat shock protein 83,heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Candida albicans heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma mansoni endoplasmin Get druggable targets OG5_126623 All targets in OG5_126623
Giardia lamblia Heat shock protein HSP 90-alpha Get druggable targets OG5_126623 All targets in OG5_126623
Trichomonas vaginalis heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei gambiense Heat shock protein 83, putative Get druggable targets OG5_126623 All targets in OG5_126623
Babesia bovis hsp90 protein Get druggable targets OG5_126623 All targets in OG5_126623
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania mexicana heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Cryptosporidium hominis heat shock protein 83 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania braziliensis heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum ko:K09487 heat shock protein 90kDa beta, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma congolense heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma congolense Heat shock protein 83, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Entamoeba histolytica heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania mexicana heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi Heat shock protein 83, putative Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum Heat shock protein HSP 90-alpha, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma congolense heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Brugia malayi heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Trichomonas vaginalis heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania infantum heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium vivax endoplasmin, putative Get druggable targets OG5_126623 All targets in OG5_126623
Toxoplasma gondii heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum Heat shock protein HSP 90-beta, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trichomonas vaginalis heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Entamoeba histolytica heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania donovani heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Neospora caninum HSP90-like protein, related Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus multilocularis endoplasmin Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania braziliensis lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trichomonas vaginalis heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 85, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus heat shock protein heat shock protein 90 alpha Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei gambiense lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative Get druggable targets OG5_126623 All targets in OG5_126623
Cryptosporidium parvum Hsp90 Get druggable targets OG5_126623 All targets in OG5_126623
Giardia lamblia Grp94/Hsp90 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium falciparum heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania infantum heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma cruzi heat shock protein 85, putative Get druggable targets OG5_126623 All targets in OG5_126623
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania donovani heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Treponema pallidum heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Mycobacterium ulcerans heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium vivax heat shock protein 86, putative Get druggable targets OG5_126623 All targets in OG5_126623
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative Get druggable targets OG5_126623 All targets in OG5_126623
Brugia malayi Endoplasmin precursor Get druggable targets OG5_126623 All targets in OG5_126623
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum heat shock protein 90, putative heat shock protein 90, alpha (cytosolic), class A member 1 733 aa 745 aa 35.0 %
Plasmodium falciparum heat shock protein 90, putative heat shock protein 90kDa beta (Grp94), member 1 803 aa 727 aa 37.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis heat shock protein, putative 0.0063 0.655 0.655
Trypanosoma brucei heat shock protein, putative 0.0078 1 1
Trichomonas vaginalis heat shock protein, putative 0.0078 1 1
Trichomonas vaginalis endoplasmin, putative 0.0048 0.345 0.345
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0063 0.655 0.655
Loa Loa (eye worm) endoplasmin 0.0078 1 1
Echinococcus granulosus heat shock protein 90 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Trypanosoma cruzi Heat shock protein 83, putative 0.0078 1 1
Loa Loa (eye worm) heat shock protein 90 0.0078 1 1
Plasmodium vivax heat shock protein 86, putative 0.0078 1 1
Plasmodium vivax endoplasmin, putative 0.0078 1 1
Trypanosoma brucei heat shock protein 90, putative 0.0078 1 1
Trichomonas vaginalis heat shock protein, putative 0.0048 0.345 0.345
Leishmania major heat shock protein 83-1 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0063 0.655 0.655
Trichomonas vaginalis heat shock protein, putative 0.0063 0.655 0.655
Leishmania major heat shock protein 83-1 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Trypanosoma brucei heat shock protein, putative 0.0078 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Toxoplasma gondii heat shock protein 90, putative 0.0078 1 1
Schistosoma mansoni heat shock protein 0.0078 1 1
Entamoeba histolytica heat shock protein 90, putative 0.0078 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0063 0.655 0.655
Leishmania major heat shock protein 83-1 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Toxoplasma gondii heat shock protein HSP90 0.0078 1 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0063 0.655 0.5
Echinococcus multilocularis heat shock protein 90 0.0063 0.655 0.655
Treponema pallidum heat shock protein 90 0.0063 0.655 0.5
Echinococcus multilocularis endoplasmin 0.0063 0.655 0.655
Trypanosoma brucei heat shock protein, putative 0.0078 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0046 0.3058 0.3058
Trypanosoma brucei heat shock protein, putative 0.0078 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Trichomonas vaginalis heat shock protein, putative 0.0063 0.655 0.655
Plasmodium falciparum heat shock protein 90 0.0078 1 1
Trypanosoma brucei Heat shock protein 83, putative 0.0078 1 1
Entamoeba histolytica heat shock protein 90, putative 0.0078 1 1
Brugia malayi heat shock protein 90 0.0078 1 1
Schistosoma mansoni endoplasmin 0.0078 1 1
Echinococcus multilocularis heat shock protein 90 0.0078 1 1
Echinococcus granulosus heat shock protein 90 0.0063 0.655 0.655
Trypanosoma cruzi heat shock protein 85, putative 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Echinococcus granulosus endoplasmin 0.0063 0.655 0.655
Trypanosoma brucei heat shock protein, putative 0.0078 1 1
Trypanosoma brucei heat shock protein, putative 0.0078 1 1
Echinococcus granulosus heat shock protein 0.0078 1 1
Trypanosoma brucei heat shock protein 90, putative 0.0078 1 1
Schistosoma mansoni heat shock protein 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Mycobacterium ulcerans heat shock protein 90 0.0063 0.655 0.5
Echinococcus multilocularis heat shock protein 0.0078 1 1
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0032 0 0.5
Trypanosoma brucei heat shock protein, putative 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Schistosoma mansoni endoplasmin 0.0078 1 1
Plasmodium falciparum endoplasmin, putative 0.0048 0.345 0.345
Trypanosoma cruzi heat shock protein 85, putative 0.0078 1 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0078 1 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0063 0.655 0.655
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0063 0.655 0.5
Trypanosoma brucei heat shock protein, putative 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Leishmania major heat shock protein 83-1 0.0078 1 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0063 0.655 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 3.4 uM Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha ChEMBL. 15828828
EC50 (binding) = 3.4 uM Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha ChEMBL. 15828828
IC50 (binding) Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay ChEMBL. 25901531
IC50 (binding) Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay ChEMBL. 25901531
IC50 (binding) = 1.5 uM Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay ChEMBL. 25901531
IC50 (functional) = 30.2 uM Inhibitory concentration against SKBr3 cell line ChEMBL. 15828828
IC50 (functional) = 30.2 uM Inhibitory concentration against SKBr3 cell line ChEMBL. 15828828
IC50 (functional) = 44.7 uM Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells ChEMBL. 15828828
IC50 (functional) = 44.7 uM Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells ChEMBL. 15828828
IC50 (binding) > 100 uM Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay ChEMBL. 25901531

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

2 literature references were collected for this gene.

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