Detailed information for compound 1596556

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.527 | Formula: C23H24N4O2S
  • H donors: 2 H acceptors: 3 LogP: 4.39 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc2Sc3cccc(c3)OCCCCNC(=O)c3cc(c(n1)c2)c(C)cc3C
  • InChi: 1S/C23H24N4O2S/c1-14-10-15(2)19-12-18(14)20-13-21(27-23(24)26-20)30-17-7-5-6-16(11-17)29-9-4-3-8-25-22(19)28/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,25,28)(H2,24,26,27)
  • InChiKey: INCKCPRNUKUIPD-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

Species Target name Source Bibliographic reference
Homo sapiens heat shock protein 90kDa 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
Trypanosoma brucei heat shock protein, 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
Leishmania mexicana heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Plasmodium knowlesi endoplasmin, 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
Loa Loa (eye worm) heat shock protein 90 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
Candida albicans hypothetical protein 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 braziliensis 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
Trypanosoma brucei gambiense Heat shock protein 83, 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
Schistosoma mansoni heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus multilocularis endoplasmin 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
Plasmodium berghei 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
Loa Loa (eye worm) endoplasmin 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
Plasmodium falciparum 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
Plasmodium yoelii heat shock protein 90 Get druggable targets OG5_126623 All targets in OG5_126623
Babesia bovis hsp90 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
Trypanosoma brucei gambiense heat shock protein 83,heat shock protein 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 braziliensis heat shock protein 83-1 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
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Cryptosporidium parvum Hsp90 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
Trypanosoma brucei 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
Theileria parva 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
Trichomonas vaginalis heat shock protein, 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
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 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 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 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 multilocularis 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 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
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
Trichomonas vaginalis 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
Giardia lamblia Grp94/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
Treponema pallidum 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
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 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
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
Neospora caninum HSP90-like protein, related 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
Trypanosoma brucei heat shock protein, 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
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
Leishmania donovani 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
Schistosoma japonicum ko:K04079 molecular chaperone HtpG, putative Get druggable targets OG5_126623 All targets in OG5_126623
Schistosoma mansoni endoplasmin 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
Trypanosoma cruzi heat shock protein 85, 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
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 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
Echinococcus multilocularis heat shock protein 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 90 kDa protein homolog 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 granulosus heat shock 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
Trypanosoma brucei heat shock protein, putative Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus 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 yoelii putative heat shock protein 81-2 Get druggable targets OG5_126623 All targets in OG5_126623
Brugia malayi Endoplasmin precursor 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
Cryptosporidium hominis heat shock protein 83 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 83, 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
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
Schistosoma japonicum 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
Neospora caninum HSP90, related 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 braziliensis 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 japonicum Heat shock protein HSP 90-alpha, 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, 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
Plasmodium vivax heat shock protein 86, 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
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
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
Trichomonas vaginalis heat shock protein, putative 0.0039 0.0765 1
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.0765 1
Schistosoma mansoni endoplasmin 0.0039 0.0765 0.0765
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0016 0 0.5
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.0765 1
Trichomonas vaginalis heat shock protein, putative 0.0031 0.0501 0.655
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Echinococcus granulosus heat shock protein 90 0.0039 0.0765 0.0765
Schistosoma mansoni heat shock protein 0.0039 0.0765 0.0765
Trypanosoma brucei heat shock protein 90, putative 0.0039 0.0765 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.0765 1
Loa Loa (eye worm) endoplasmin 0.0039 0.0765 0.0765
Trichomonas vaginalis heat shock protein, putative 0.0024 0.0264 0.345
Trypanosoma brucei heat shock protein, putative 0.0039 0.0765 1
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.0765 1
Echinococcus multilocularis endoplasmin 0.0031 0.0501 0.0501
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Echinococcus multilocularis heat shock protein 0.0039 0.0765 0.0765
Echinococcus multilocularis sphingosine kinase 1 0.0319 1 1
Echinococcus multilocularis heat shock protein 90 0.0031 0.0501 0.0501
Giardia lamblia Heat shock protein HSP 90-alpha 0.0039 0.0765 1
Trichomonas vaginalis endoplasmin, putative 0.0024 0.0264 0.345
Trypanosoma cruzi heat shock protein 90, putative 0.0023 0.0234 0.3058
Entamoeba histolytica hypothetical protein, conserved 0.0319 1 1
Plasmodium vivax heat shock protein 86, putative 0.0039 0.0765 1
Brugia malayi Endoplasmin precursor 0.0039 0.0765 1
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Trichomonas vaginalis heat shock protein, putative 0.0031 0.0501 0.655
Echinococcus granulosus endoplasmin 0.0031 0.0501 0.0501
Echinococcus granulosus heat shock protein 90 0.0031 0.0501 0.0501
Schistosoma mansoni sphingoid long chain base kinase 0.0319 1 1
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.0765 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.0765 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0031 0.0501 0.655
Mycobacterium tuberculosis Conserved protein 0.0319 1 1
Schistosoma mansoni sphingosine kinase A B 0.0319 1 1
Trichomonas vaginalis heat shock protein, putative 0.0031 0.0501 0.655
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.0765 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0031 0.0501 0.5
Schistosoma mansoni heat shock protein 0.0039 0.0765 0.0765
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Entamoeba histolytica heat shock protein 90, putative 0.0039 0.0765 0.0765
Trypanosoma brucei Heat shock protein 83, putative 0.0039 0.0765 1
Trypanosoma cruzi heat shock protein 90, putative 0.0039 0.0765 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0031 0.0501 0.0501
Trypanosoma brucei heat shock protein, putative 0.0039 0.0765 1
Trypanosoma cruzi heat shock protein 90, putative 0.0031 0.0501 0.655
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.0765 1
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Brugia malayi heat shock protein 90 0.0039 0.0765 1
Toxoplasma gondii heat shock protein HSP90 0.0039 0.0765 1
Echinococcus multilocularis heat shock protein 90 0.0039 0.0765 0.0765
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Trypanosoma cruzi Heat shock protein 83, putative 0.0039 0.0765 1
Toxoplasma gondii heat shock protein 90, putative 0.0039 0.0765 1
Entamoeba histolytica heat shock protein 90, putative 0.0039 0.0765 0.0765
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Mycobacterium ulcerans hypothetical protein 0.0319 1 1
Treponema pallidum heat shock protein 90 0.0031 0.0501 0.5
Plasmodium falciparum endoplasmin, putative 0.0024 0.0264 0.345
Echinococcus granulosus heat shock protein 0.0039 0.0765 0.0765
Trypanosoma brucei heat shock protein 90, putative 0.0039 0.0765 1
Schistosoma mansoni endoplasmin 0.0039 0.0765 0.0765
Leishmania major heat shock protein 83-1 0.0039 0.0765 1
Loa Loa (eye worm) heat shock protein 90 0.0039 0.0765 0.0765
Plasmodium vivax endoplasmin, putative 0.0039 0.0765 1
Trypanosoma cruzi heat shock protein 85, putative 0.0031 0.0501 0.655
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0031 0.0501 0.5
Loa Loa (eye worm) hypothetical protein 0.0319 1 1
Trypanosoma brucei heat shock protein, putative 0.0039 0.0765 1
Plasmodium falciparum heat shock protein 90 0.0039 0.0765 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.5 uM Antiproliferative activity against human HCT116 cells ChEMBL. 22192591
IC50 (functional) = 3.3 uM Antiproliferative activity against human NCI-N87 cells overexpressing Her-2 ChEMBL. 22192591
Kd (binding) = 7.4 nM Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay ChEMBL. 22192591

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22192591

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

1 literature reference was collected for this gene.

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