Detailed information for compound 1995716

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.58 | Formula: C31H28N4O2
  • H donors: 3 H acceptors: 4 LogP: 5.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CCC(CC1)Nc1cc(ccc1C(=O)N)c1nccc2c1cccc2c1cnc2c(c1)cccc2
  • InChi: 1S/C31H28N4O2/c32-31(37)27-13-8-20(17-29(27)35-22-9-11-23(36)12-10-22)30-26-6-3-5-24(25(26)14-15-33-30)21-16-19-4-1-2-7-28(19)34-18-21/h1-8,13-18,22-23,35-36H,9-12H2,(H2,32,37)
  • InChiKey: OTRZYGWFYVXQGT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi heat shock protein 85, 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
Plasmodium knowlesi endoplasmin, 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 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
Trypanosoma cruzi heat shock protein 85, putative 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
Giardia lamblia Grp94/Hsp90 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 gambiense Heat shock protein 83, 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
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 major 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
Entamoeba histolytica heat shock protein 90, 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 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
Leishmania major heat shock protein 83-1 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 heat shock protein, putative 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
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
Candida albicans 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
Echinococcus granulosus 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
Leishmania major 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
Plasmodium yoelii 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
Trichomonas vaginalis heat shock protein, 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
Leishmania donovani heat shock protein 90, putative 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 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 Heat shock protein 83, putative 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
Plasmodium berghei 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
Leishmania infantum heat shock protein 83-1 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
Cryptosporidium parvum 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
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
Toxoplasma gondii heat shock protein 90, putative 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
Plasmodium falciparum heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Neospora caninum HSP90, related 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
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
Trypanosoma cruzi heat shock protein 85, putative 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
Leishmania major heat shock protein 83-1 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
Candida albicans 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
Leishmania braziliensis 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
Leishmania braziliensis heat shock protein 83-1 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
Trypanosoma congolense heat shock protein 90, 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
Schistosoma japonicum IPR003367,Thrombospondin type 3 repeat;IPR002048,Calcium-binding EF-hand,domain-containing 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
Brugia malayi heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus endoplasmin 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 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
Trypanosoma cruzi 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
Treponema pallidum 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 multilocularis heat shock protein 90 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
Mycobacterium ulcerans heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Brugia malayi Endoplasmin precursor Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus multilocularis endoplasmin 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
Leishmania mexicana heat shock protein 83-1 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 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 Heat shock protein HSP 90-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
Loa Loa (eye worm) 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
Leishmania braziliensis heat shock protein 83-1 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 donovani 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
Schistosoma japonicum Heat shock protein HSP 90-alpha, putative 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
Trypanosoma congolense Heat shock protein 83, 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
Schistosoma mansoni endoplasmin 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 90, 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
Plasmodium vivax endoplasmin, 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 brucei heat shock protein, 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 brucei gambiense heat shock protein 83,heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
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
Entamoeba histolytica heat shock protein 90, putative 0.0039 0.1409 0.5
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0031 0.0709 0.5
Schistosoma mansoni heat shock protein 0.0039 0.1409 0.1407
Onchocerca volvulus 0.0023 0.0003 0.5
Brugia malayi Endoplasmin precursor 0.0039 0.1409 0.1407
Trichomonas vaginalis heat shock protein, putative 0.0031 0.0709 0.5021
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.1409 0.5
Onchocerca volvulus 0.0023 0.0003 0.5
Echinococcus multilocularis acetylcholinesterase 0.0137 1 1
Trypanosoma brucei heat shock protein 90, putative 0.0039 0.1409 0.5
Toxoplasma gondii heat shock protein 90, putative 0.0039 0.1409 0.5
Schistosoma mansoni endoplasmin 0.0039 0.1409 0.1407
Trypanosoma brucei Heat shock protein 83, putative 0.0039 0.1409 0.5
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Echinococcus multilocularis heat shock protein 90 0.0031 0.0709 0.0707
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0031 0.0709 0.5
Onchocerca volvulus 0.0023 0.0003 0.5
Onchocerca volvulus 0.0023 0.0003 0.5
Treponema pallidum heat shock protein 90 0.0031 0.0709 0.5
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Loa Loa (eye worm) endoplasmin 0.0039 0.1409 0.1407
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Echinococcus granulosus heat shock protein 90 0.0039 0.1409 0.1407
Echinococcus multilocularis acetylcholinesterase 0.0137 1 1
Brugia malayi Carboxylesterase family protein 0.0137 1 1
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0039 0.1409 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0137 1 1
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Brugia malayi heat shock protein 90 0.0039 0.1409 0.1407
Echinococcus granulosus endoplasmin 0.0031 0.0709 0.0707
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.1409 1
Schistosoma mansoni endoplasmin 0.0039 0.1409 0.1407
Echinococcus granulosus acetylcholinesterase 0.0137 1 1
Plasmodium vivax heat shock protein 86, putative 0.0039 0.1409 0.5
Echinococcus granulosus heat shock protein 0.0039 0.1409 0.1407
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0137 1 1
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.1409 0.5
Echinococcus multilocularis heat shock protein 90 0.0039 0.1409 0.1407
Trichomonas vaginalis heat shock protein, putative 0.0031 0.0709 0.5021
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Trypanosoma cruzi heat shock protein 85, putative 0.0031 0.0709 0.503
Trichomonas vaginalis heat shock protein, putative 0.0024 0.008 0.0548
Plasmodium vivax endoplasmin, putative 0.0039 0.1409 0.5
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Trichomonas vaginalis heat shock protein, putative 0.0039 0.1409 1
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.1409 0.5
Trichomonas vaginalis endoplasmin, putative 0.0024 0.008 0.0548
Trypanosoma brucei heat shock protein 90, putative 0.0039 0.1409 0.5
Trypanosoma brucei heat shock protein, putative 0.0039 0.1409 0.5
Mycobacterium ulcerans heat shock protein 90 0.0031 0.0709 1
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.1409 1
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Trypanosoma cruzi heat shock protein 90, putative 0.0039 0.1409 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0031 0.0709 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0031 0.0709 0.0707
Loa Loa (eye worm) hypothetical protein 0.0137 1 1
Echinococcus granulosus carboxylesterase 5A 0.0137 1 1
Echinococcus multilocularis endoplasmin 0.0031 0.0709 0.0707
Echinococcus multilocularis heat shock protein 0.0039 0.1409 0.1407
Trypanosoma cruzi Heat shock protein 83, putative 0.0039 0.1409 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.1409 0.5
Loa Loa (eye worm) heat shock protein 90 0.0039 0.1409 0.1407
Echinococcus multilocularis carboxylesterase 5A 0.0137 1 1
Schistosoma mansoni heat shock protein 0.0039 0.1409 0.1407
Loa Loa (eye worm) carboxylesterase 0.0137 1 1
Echinococcus granulosus heat shock protein 90 0.0031 0.0709 0.0707
Trypanosoma brucei heat shock protein, putative 0.0039 0.1409 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.1409 1
Echinococcus granulosus acetylcholinesterase 0.0137 1 1
Plasmodium falciparum heat shock protein 90 0.0039 0.1409 1
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Trypanosoma cruzi heat shock protein 90, putative 0.0031 0.0709 0.503
Loa Loa (eye worm) hypothetical protein 0.0137 1 1
Onchocerca volvulus 0.0023 0.0003 0.5
Leishmania major heat shock protein 83-1 0.0039 0.1409 1
Toxoplasma gondii heat shock protein HSP90 0.0039 0.1409 0.5
Trypanosoma brucei heat shock protein, putative 0.0039 0.1409 0.5
Trypanosoma brucei heat shock protein, putative 0.0039 0.1409 0.5
Trichomonas vaginalis heat shock protein, putative 0.0031 0.0709 0.5021
Entamoeba histolytica heat shock protein 90, putative 0.0039 0.1409 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 170 nM BindingDB_Patents: AlphaScreen Competitive Assay. HSP90-binding activity was determined by an AlphaScreen competitive assay system. The purified HSP90 solution was diluted with a binding buffer (50 mM Tris-HCl (pH 7.5), 150 mM NaCl, 0.1% Triton-X 100, 1 mM DTT, 0.1% BSA) and added to a 384-well plate (#3673, Corning Inc.) containing test substances. After reaction at room temperature for 2 hours, biotinylated geldanamycin was added thereto at a concentration of 40 nM/well and further reacted for 1 hour. Detection mix (20 mM HEPES-KOH (pH 7.5), 0.5% BSA, 0.04 mg/mL Nickel Chelate Acceptor beads, 0.04 mg/mL Streptavidin-coated Donor beads) (#6760619C, PerkinElmer, Inc.) was added to each well in an amount equal to the amount of the reaction solution and reacted at room temperature for 1 hour in the dark. Then, fluorescence intensity was measured using Multilabel Plate Reader EnVision (PerkinElmer, Inc.). ChEMBL. No reference

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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