Detailed information for compound 1654266

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.449 | Formula: C24H22FN3O2
  • H donors: 2 H acceptors: 3 LogP: 5.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)Cc1n[nH]c2c1cc(c(c2)O)C(=O)N(Cc1cccc(c1)F)C
  • InChi: 1S/C24H22FN3O2/c1-15-5-3-6-16(9-15)11-21-19-12-20(23(29)13-22(19)27-26-21)24(30)28(2)14-17-7-4-8-18(25)10-17/h3-10,12-13,29H,11,14H2,1-2H3,(H,26,27)
  • InChiKey: WXAGYZOBOISWRD-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 B member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii heat shock protein 90 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
Plasmodium vivax heat shock protein 86, 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
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
Cryptosporidium hominis heat shock protein 83 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 brucei heat shock protein 90, 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
Entamoeba histolytica 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
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 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
Echinococcus granulosus heat shock protein 90 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 congolense Heat shock protein 83, 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 yoelii heat shock 90 kDa protein homolog 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 83, 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
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 multilocularis 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 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
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
Trichomonas vaginalis heat shock protein, 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 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
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 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 japonicum Heat shock protein HSP 90-alpha, 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
Echinococcus granulosus heat shock protein Get druggable targets OG5_126623 All targets in OG5_126623
Brugia malayi Endoplasmin precursor 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
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
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
Plasmodium knowlesi 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
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
Leishmania infantum 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 cruzi heat shock protein 90, putative 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
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
Leishmania mexicana heat shock protein 83-1 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 endoplasmin 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 mansoni heat shock protein 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
Trypanosoma brucei gambiense Heat shock protein 83, 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
Trypanosoma cruzi heat shock protein 90, 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
Plasmodium falciparum 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
Loa Loa (eye worm) heat shock protein 90 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
Loa Loa (eye worm) endoplasmin 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
Treponema pallidum 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
Giardia lamblia Heat shock protein HSP 90-alpha Get druggable targets OG5_126623 All targets in OG5_126623
Cryptosporidium parvum Hsp90 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 major heat shock protein 83-1 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 brucei heat shock protein, 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
Echinococcus multilocularis heat shock protein 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
Leishmania braziliensis heat shock protein 83-1 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, 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
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
Trypanosoma cruzi heat shock protein 85, 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 japonicum Heat shock protein 83, 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
Trichomonas vaginalis 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
Leishmania major heat shock protein 83-1 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
Leishmania major heat shock protein 83-1 Get druggable targets OG5_126623 All targets in OG5_126623
Echinococcus granulosus endoplasmin 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
Schistosoma japonicum Heat shock protein HSP 90-beta, 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
Brugia malayi 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
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
Entamoeba histolytica 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
Plasmodium knowlesi endoplasmin, putative 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 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
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0385 0.0327
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0663 0.2328
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Toxoplasma gondii heat shock protein HSP90 0.0039 0.0164 0.5
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Brugia malayi Endoplasmin precursor 0.0039 0.0164 0.0174
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0663 0.2162
Brugia malayi Phospholipase A2 family protein 0.0182 0.3086 0.5077
Plasmodium falciparum heat shock protein 90 0.0039 0.0164 0.5
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.0164 0.0273
Brugia malayi heat shock protein 90 0.0039 0.0164 0.0174
Loa Loa (eye worm) hypothetical protein 0.0182 0.3086 0.3044
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Schistosoma mansoni endoplasmin 0.0039 0.0164 0.0372
Entamoeba histolytica hypothetical protein 0.0099 0.1396 0.2019
Loa Loa (eye worm) heat shock protein 90 0.0039 0.0164 0.0104
Trypanosoma cruzi heat shock protein 90, putative 0.0039 0.0164 0.0273
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.01 0.0349
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0385 0.0545
Trypanosoma cruzi Heat shock protein 83, putative 0.0039 0.0164 0.0273
Loa Loa (eye worm) endoplasmin 0.0039 0.0164 0.0104
Trypanosoma cruzi phospholipase A1, putative 0.0325 0.6021 1
Onchocerca volvulus Phospholipase A2 homolog 0.0518 1 1
Trichomonas vaginalis heat shock protein, putative 0.0039 0.0164 1
Schistosoma mansoni hypothetical protein 0.017 0.2849 1
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0031 0 0.5
Leishmania major phospholipase A1, putative 0.0325 0.6021 1
Echinococcus granulosus heat shock protein 0.0039 0.0164 0.0576
Plasmodium vivax endoplasmin, putative 0.0039 0.0164 0.5
Brugia malayi hypothetical protein 0.0036 0.01 0.0066
Brugia malayi RNA binding protein 0.0064 0.0663 0.1012
Schistosoma mansoni heat shock protein 0.0039 0.0164 0.0372
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0099 0.1396 0.2019
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.01 0.0349
Trypanosoma cruzi phospholipase A2-like protein, putative 0.0149 0.2413 0.4009
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0663 0.0607
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Plasmodium vivax heat shock protein 86, putative 0.0039 0.0164 0.5
Echinococcus granulosus heat shock protein 90 0.0039 0.0164 0.0576
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Treponema pallidum heat shock protein 90 0.0031 0 0.5
Onchocerca volvulus 0.0325 0.6021 0.4244
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Echinococcus granulosus geminin 0.017 0.2849 1
Entamoeba histolytica heat shock protein 90, putative 0.0039 0.0164 0.0101
Toxoplasma gondii heat shock protein 90, putative 0.0039 0.0164 0.5
Trypanosoma cruzi phospholipase A2-like protein, putative 0.0149 0.2413 0.4009
Onchocerca volvulus 0.0325 0.6021 0.4244
Echinococcus granulosus tar DNA binding protein 0.0064 0.0663 0.2328
Giardia lamblia DNA repair protein RAD52 0.0349 0.652 1
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0663 0.1012
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.0164 0.0273
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0031 0 0.5
Onchocerca volvulus 0.0325 0.6021 0.4244
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0663 0.0607
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.0164 0.0273
Trypanosoma brucei phospholipase A1, putative 0.0325 0.6021 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.01 0.014
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0663 0.2162
Echinococcus multilocularis heat shock protein 0.0039 0.0164 0.0576
Echinococcus multilocularis geminin 0.017 0.2849 1
Schistosoma mansoni heat shock protein 0.0039 0.0164 0.0372
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0663 0.2162
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Loa Loa (eye worm) hypothetical protein 0.005 0.0385 0.0327
Loa Loa (eye worm) platelet-activating factor acetylhydrolase 0.0325 0.6021 0.5996
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Brugia malayi TAR-binding protein 0.0064 0.0663 0.1012
Entamoeba histolytica heat shock protein 90, putative 0.0039 0.0164 0.0101
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Schistosoma mansoni hypothetical protein 0.017 0.2849 1
Leishmania major heat shock protein 83-1 0.0039 0.0164 0.0273
Echinococcus multilocularis heat shock protein 90 0.0039 0.0164 0.0576
Loa Loa (eye worm) RNA binding protein 0.0064 0.0663 0.0607
Mycobacterium ulcerans heat shock protein 90 0.0031 0 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.01 0.014
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0031 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0663 0.2162
Brugia malayi Platelet-activating factor acetylhydrolase, plasma/intracellular isoform II family protein 0.0325 0.6021 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0385 0.0545
Giardia lamblia Heat shock protein HSP 90-alpha 0.0039 0.0164 0.0252
Trypanosoma cruzi phospholipase A1, putative 0.0325 0.6021 1
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0349 0.652 1
Schistosoma mansoni endoplasmin 0.0039 0.0164 0.0372
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0663 0.2162

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.37 uM Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting ChEMBL. 22632933
IC50 (functional) = 0.44 uM Antiproliferative activity against human A2780 cells after 72 hrs by alamar blue assay ChEMBL. 22632933

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22632933

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.

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