Detailed information for compound 335059

Basic information

Technical information
  • TDR Targets ID: 335059
  • Name: 8-(2-chloro-3,4,5-trimethoxyphenyl)sulfanyl-2 -fluoro-9-pent-4-ynylpurin-6-amine
  • MW: 451.902 | Formula: C19H19ClFN5O3S
  • H donors: 1 H acceptors: 3 LogP: 3.95 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCCCn1c(Sc2cc(OC)c(c(c2Cl)OC)OC)nc2c1nc(F)nc2N
  • InChi: 1S/C19H19ClFN5O3S/c1-5-6-7-8-26-17-13(16(22)24-18(21)25-17)23-19(26)30-11-9-10(27-2)14(28-3)15(29-4)12(11)20/h1,9H,6-8H2,2-4H3,(H2,22,24,25)
  • InChiKey: OENDJQYCPXNUJP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-(2-chloro-3,4,5-trimethoxy-phenyl)sulfanyl-2-fluoro-9-pent-4-ynyl-purin-6-amine
  • 8-[(2-chloro-3,4,5-trimethoxyphenyl)thio]-2-fluoro-9-pent-4-ynyl-6-purinamine
  • [8-[(2-chloro-3,4,5-trimethoxy-phenyl)thio]-2-fluoro-9-pent-4-ynyl-purin-6-yl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens heat shock protein 90kDa alpha (cytosolic), class A member 1 Starlite/ChEMBL References
Homo sapiens heat shock protein 90kDa alpha (cytosolic), class B member 1 Starlite/ChEMBL References
Homo sapiens erb-b2 receptor tyrosine kinase 2 Starlite/ChEMBL References
Mus musculus heat shock protein 90, alpha (cytosolic), class A member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Heat shock protein HSP 90-alpha, putative Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Brugia malayi Furin-like cysteine rich region family protein Get druggable targets OG5_128597 All targets in OG5_128597
Neospora caninum HSP90, related 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 tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Heat shock protein 83, putative 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
Leishmania major heat shock protein 83-1 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
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
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 Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
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
Trichomonas vaginalis heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Trypanosoma brucei heat shock protein, putative 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
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Trypanosoma cruzi heat shock protein 85, putative Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma mansoni endoplasmin Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Leishmania major heat shock protein 83-1 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
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 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 lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, 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
Schistosoma japonicum ko:K09487 heat shock protein 90kDa beta, 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
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
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, putative Get druggable targets OG5_128597 All targets in OG5_128597
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 multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Candida albicans hypothetical protein Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus endoplasmin 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
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
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
Trypanosoma cruzi heat shock protein 90, putative 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
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
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
Echinococcus multilocularis endoplasmin 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
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
Leishmania mexicana heat shock protein 83-1 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
Cryptosporidium parvum Hsp90 Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis heat shock protein 90 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
Schistosoma japonicum expressed protein Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus heat shock protein 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
Trichomonas vaginalis heat shock protein, 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
Plasmodium knowlesi heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Giardia lamblia Heat shock protein HSP 90-alpha 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 cruzi heat shock protein 85, 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
Trypanosoma cruzi heat shock protein 85, 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
Plasmodium knowlesi endoplasmin, putative 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
Treponema pallidum heat shock protein 90 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 congolense heat shock protein 90, 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
Leishmania infantum heat shock protein 83-1 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
Toxoplasma gondii heat shock protein 90, putative 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
Trypanosoma brucei heat shock protein, 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
Trypanosoma brucei heat shock protein, 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
Echinococcus multilocularis heat shock protein 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, 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
Theileria parva 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
Trypanosoma cruzi Heat shock protein 83, putative Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus melanoma receptor tyrosine protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
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
Plasmodium vivax endoplasmin, putative Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Candida albicans heat shock protein 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
Entamoeba histolytica heat shock protein 90, putative Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Giardia lamblia Heat shock protein HSP 90-alpha 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
Schistosoma mansoni endoplasmin 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
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
Schistosoma mansoni heat shock protein 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
Trichomonas vaginalis heat shock protein, 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
Loa Loa (eye worm) TK/EGFR protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128597 All targets in OG5_128597
Leishmania mexicana heat shock protein 83-1 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
Trypanosoma brucei gambiense Heat shock protein 83, 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 brucei gambiense heat shock protein 83,heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Giardia lamblia Grp94/Hsp90 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
Candida albicans heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Leishmania infantum 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
Echinococcus granulosus heat shock protein 90 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 braziliensis heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Leishmania major heat shock protein 83-1 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
Brugia malayi heat shock protein 90 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
Neospora caninum HSP90-like protein, related 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 epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
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 alpha (cytosolic), class B member 1 724 aa 725 aa 35.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis acetylcholinesterase 0.042 0.4916 1
Echinococcus granulosus carboxylesterase 5A 0.042 0.4916 1
Trypanosoma brucei heat shock protein, putative 0.0118 0.092 1
Schistosoma mansoni hypothetical protein 0.0096 0.0628 0.1277
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0094 0.0603 0.5
Echinococcus granulosus epidermal growth factor receptor 0.01 0.069 0.1403
Onchocerca volvulus 0.0096 0.0628 1
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Trypanosoma brucei heat shock protein, putative 0.0118 0.092 1
Trichomonas vaginalis heat shock protein, putative 0.0094 0.0603 0.655
Trypanosoma brucei heat shock protein, putative 0.0118 0.092 1
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Echinococcus granulosus para nitrobenzyl esterase 0.0071 0.03 0.061
Trichomonas vaginalis heat shock protein, putative 0.0094 0.0603 0.655
Loa Loa (eye worm) acetylcholinesterase 1 0.042 0.4916 0.4917
Brugia malayi Protein kinase domain containing protein 0.0061 0.0171 0.0171
Loa Loa (eye worm) hypothetical protein 0.0071 0.03 0.03
Echinococcus multilocularis insulin receptor 0.0061 0.0171 0.0347
Plasmodium vivax heat shock protein 86, putative 0.0118 0.092 1
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0071 0.03 0.061
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0628 0.0628
Onchocerca volvulus 0.0071 0.03 0.4774
Echinococcus multilocularis endoplasmin 0.0094 0.0603 0.1226
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0071 0.03 0.061
Echinococcus granulosus BC026374 protein S09 family 0.0071 0.03 0.061
Schistosoma mansoni tyrosine kinase 0.01 0.069 0.1403
Echinococcus granulosus heat shock protein 90 0.0094 0.0603 0.1226
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0061 0.0171 0.0347
Schistosoma mansoni tyrosine kinase 0.0096 0.0629 0.1279
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0094 0.0603 0.1226
Trypanosoma cruzi Heat shock protein 83, putative 0.0118 0.092 1
Trypanosoma brucei heat shock protein 90, putative 0.0118 0.092 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.03 0.03
Brugia malayi Carboxylesterase family protein 0.0071 0.03 0.03
Trypanosoma brucei heat shock protein, putative 0.0118 0.092 1
Echinococcus multilocularis epidermal growth factor receptor 0.01 0.069 0.1403
Treponema pallidum heat shock protein 90 0.0094 0.0603 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0118 0.092 1
Loa Loa (eye worm) hypothetical protein 0.0703 0.8669 0.8672
Trypanosoma cruzi heat shock protein 85, putative 0.0118 0.092 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0628 0.0628
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Trypanosoma cruzi heat shock protein 90, putative 0.007 0.0281 0.3058
Trypanosoma cruzi heat shock protein 85, putative 0.0118 0.092 1
Entamoeba histolytica heat shock protein 90, putative 0.0118 0.092 1
Loa Loa (eye worm) carboxylesterase 0.042 0.4916 0.4917
Brugia malayi Furin-like cysteine rich region family protein 0.0184 0.1793 0.1793
Onchocerca volvulus 0.0096 0.0628 1
Schistosoma mansoni tyrosine kinase 0.01 0.069 0.1403
Toxoplasma gondii heat shock protein HSP90 0.0118 0.092 1
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.03 0.03
Loa Loa (eye worm) carboxylesterase 0.0071 0.03 0.03
Echinococcus granulosus acetylcholinesterase 0.042 0.4916 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0094 0.0603 1
Brugia malayi hypothetical protein 0.0071 0.03 0.03
Schistosoma mansoni tyrosine kinase 0.0061 0.0171 0.0347
Trypanosoma cruzi heat shock protein 90, putative 0.0118 0.092 1
Toxoplasma gondii heat shock protein 90, putative 0.0118 0.092 1
Onchocerca volvulus 0.0071 0.03 0.4774
Schistosoma mansoni heat shock protein 0.0118 0.092 0.1872
Schistosoma mansoni endoplasmin 0.0118 0.092 0.1872
Loa Loa (eye worm) heat shock protein 90 0.0118 0.092 0.0921
Plasmodium falciparum heat shock protein 90 0.0118 0.092 1
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Trypanosoma cruzi heat shock protein 85, putative 0.0118 0.092 1
Loa Loa (eye worm) hypothetical protein 0.042 0.4916 0.4917
Schistosoma mansoni endoplasmin 0.0118 0.092 0.1872
Brugia malayi hypothetical protein 0.0096 0.0628 0.0628
Loa Loa (eye worm) carboxylesterase 0.0071 0.03 0.03
Trypanosoma cruzi heat shock protein 90, putative 0.0094 0.0603 0.655
Echinococcus multilocularis acetylcholinesterase 0.042 0.4916 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0071 0.03 0.061
Echinococcus granulosus insulin receptor 0.0061 0.0171 0.0347
Echinococcus multilocularis neuroligin 0.0071 0.03 0.061
Trypanosoma brucei heat shock protein, putative 0.0118 0.092 1
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Schistosoma mansoni tyrosine kinase 0.0096 0.0629 0.1279
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0094 0.0603 0.5
Echinococcus granulosus heat shock protein 0.0118 0.092 0.1872
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0071 0.03 0.061
Brugia malayi Carboxylesterase family protein 0.0071 0.03 0.03
Schistosoma mansoni gliotactin 0.0071 0.03 0.061
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Brugia malayi Endoplasmin precursor 0.0118 0.092 0.092
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Trichomonas vaginalis heat shock protein, putative 0.0072 0.0318 0.345
Loa Loa (eye worm) hypothetical protein 0.0071 0.03 0.03
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0071 0.03 0.3257
Onchocerca volvulus 0.0071 0.03 0.4774
Trichomonas vaginalis heat shock protein, putative 0.0094 0.0603 0.655
Plasmodium vivax endoplasmin, putative 0.0118 0.092 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0071 0.03 0.061
Echinococcus multilocularis 0.0056 0.0099 0.0202
Loa Loa (eye worm) endoplasmin 0.0118 0.092 0.0921
Loa Loa (eye worm) TK/EGFR protein kinase 0.0184 0.1793 0.1794
Loa Loa (eye worm) TK/ALK protein kinase 0.0803 0.9996 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.03 0.03
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0071 0.03 0.061
Echinococcus multilocularis epidermal growth factor receptor 0.0184 0.1793 0.3648
Trichomonas vaginalis heat shock protein, putative 0.0118 0.092 1
Trypanosoma cruzi heat shock protein 85, putative 0.0094 0.0603 0.655
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Brugia malayi Carboxylesterase family protein 0.0071 0.03 0.03
Onchocerca volvulus 0.0071 0.03 0.4774
Trichomonas vaginalis spcc417.12 protein, putative 0.0071 0.03 0.3257
Onchocerca volvulus 0.0071 0.03 0.4774
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0061 0.0171 0.0347
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.042 0.4916 1
Loa Loa (eye worm) hypothetical protein 0.042 0.4916 0.4917
Echinococcus granulosus MAM 0.0096 0.0628 0.1277
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.03 0.03
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Trypanosoma brucei Heat shock protein 83, putative 0.0118 0.092 1
Echinococcus multilocularis heat shock protein 90 0.0118 0.092 0.1872
Schistosoma mansoni heat shock protein 0.0118 0.092 0.1872
Echinococcus granulosus endoplasmin 0.0094 0.0603 0.1226
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.01 0.069 0.1403
Echinococcus granulosus heat shock protein 90 0.0118 0.092 0.1872
Brugia malayi Carboxylesterase family protein 0.042 0.4916 0.4916
Schistosoma mansoni tyrosine kinase 0.0061 0.0171 0.0347
Trypanosoma brucei heat shock protein, putative 0.0118 0.092 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0094 0.0603 0.655
Plasmodium falciparum endoplasmin, putative 0.0072 0.0318 0.345
Schistosoma mansoni hypothetical protein 0.0096 0.0628 0.1277
Brugia malayi Carboxylesterase family protein 0.0071 0.03 0.03
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Schistosoma mansoni tyrosine kinase 0.0096 0.0629 0.1279
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Echinococcus multilocularis MAM 0.0096 0.0628 0.1277
Echinococcus multilocularis heat shock protein 0.0118 0.092 0.1872
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0071 0.03 0.061
Echinococcus multilocularis para nitrobenzyl esterase 0.0071 0.03 0.061
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0071 0.03 0.061
Echinococcus granulosus neuroligin 0.0071 0.03 0.061
Echinococcus granulosus acetylcholinesterase 0.042 0.4916 1
Echinococcus granulosus epidermal growth factor receptor 0.0184 0.1793 0.3648
Giardia lamblia Heat shock protein HSP 90-alpha 0.0118 0.092 1
Trypanosoma brucei heat shock protein 90, putative 0.0118 0.092 1
Trypanosoma brucei heat shock protein, putative 0.0118 0.092 1
Echinococcus multilocularis carboxylesterase 5A 0.042 0.4916 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.03 0.03
Trichomonas vaginalis endoplasmin, putative 0.0072 0.0318 0.345
Loa Loa (eye worm) hypothetical protein 0.0096 0.0628 0.0628
Echinococcus multilocularis heat shock protein 90 0.0094 0.0603 0.1226
Mycobacterium ulcerans heat shock protein 90 0.0094 0.0603 1
Brugia malayi heat shock protein 90 0.0118 0.092 0.092
Loa Loa (eye worm) TK/INSR protein kinase 0.0061 0.0171 0.0171
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Leishmania major heat shock protein 83-1 0.0118 0.092 1
Schistosoma mansoni acetylcholinesterase 0.0071 0.03 0.061
Brugia malayi Carboxylesterase family protein 0.042 0.4916 0.4916
Trypanosoma brucei heat shock protein, putative 0.0118 0.092 1
Schistosoma mansoni tyrosine kinase 0.0184 0.1793 0.3648

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.09 uM Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells ChEMBL. 15828828
EC50 (functional) = 0.09 uM Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells ChEMBL. 15828828
EC50 (binding) = 0.12 uM Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha ChEMBL. 15828828
EC50 (binding) = 0.12 uM Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha ChEMBL. 15828828
EC50 (functional) = 0.29 uM Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cells ChEMBL. 15828828
EC50 (functional) = 0.29 uM Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cells ChEMBL. 15828828
EC50 (binding) = 26.9 uM Effective concentration of compound against heat shock protein HSP90 determined in normal brain cells ChEMBL. 15828828
EC50 (binding) = 26.9 uM Effective concentration of compound against heat shock protein HSP90 determined in normal brain cells ChEMBL. 15828828
EC50 (binding) = 53.1 uM Effective concentration of compound against heat shock protein HSP90 determined in normal heart cells ChEMBL. 15828828
EC50 (binding) = 53.1 uM Effective concentration of compound against heat shock protein HSP90 determined in normal heart cells ChEMBL. 15828828
EC50 (binding) = 217 uM Effective concentration of compound against heat shock protein HSP90 determined in normal lung cells ChEMBL. 15828828
EC50 (binding) = 217 uM Effective concentration of compound against heat shock protein HSP90 determined in normal lung cells ChEMBL. 15828828
IC50 (functional) = 1.2 uM Growth inhibition in breast cancer MCF7 cell line by MTS assay ChEMBL. 16420067
IC50 (functional) = 1.2 uM Growth inhibition in breast cancer MCF7 cell line by MTS assay ChEMBL. 16420067
IC50 (functional) = 1.3 uM Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells ChEMBL. 15828828
IC50 (functional) = 1.3 uM Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells ChEMBL. 15828828
IC50 (binding) = 1.7 uM Inhibitory activity against HER2 ChEMBL. 16420067
IC50 (binding) = 1.7 uM Inhibitory activity against HER2 ChEMBL. 16420067
IC50 (functional) = 1.8 uM Inhibitory concentration against SKBr3 cell line ChEMBL. 15828828
IC50 (functional) = 1.8 uM Inhibitory concentration against SKBr3 cell line ChEMBL. 15828828
IC50 (functional) = 28.1 uM Inhibitory concentration of compound against human renal proximal tubular epithelial cells (RPTEC) was determined ChEMBL. 15828828
IC50 (functional) = 28.1 uM Inhibitory concentration of compound against human renal proximal tubular epithelial cells (RPTEC) was determined ChEMBL. 15828828
Selectivity (functional) = 15.6 Selective inhibition for renal proximal tubular epithelial cells (RPTEC) to that of SKBr3 cells ChEMBL. 15828828
Selectivity (functional) = 298 Selective binding towards heat shock protein HSP90 of normal brain cell to that of SKBr3 cells ChEMBL. 15828828
Selectivity (functional) = 590 Selective binding towards heat shock protein HSP90 of normal heart cell to that of SKBr3 cells ChEMBL. 15828828
Selectivity (functional) = 2400 Selective binding towards heat shock protein HSP90 of normal lung cell to that of SKBr3 cells ChEMBL. 15828828

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15828828

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.

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