Detailed information for compound 1643061

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 803.851 | Formula: C42H49N3O13
  • H donors: 8 H acceptors: 10 LogP: 2.99 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 3
  • SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)CN[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C
  • InChi: 1S/C42H49N3O13/c1-21-37(49)27(43-20-23-13-15-24(16-14-23)44-30(47)11-6-4-5-7-12-31(48)45-55)17-32(57-21)58-29-19-42(54,22(2)46)18-26-34(29)41(53)36-35(39(26)51)38(50)25-9-8-10-28(56-3)33(25)40(36)52/h8-10,13-16,21,27,29,32,37,43,49,51,53-55H,4-7,11-12,17-20H2,1-3H3,(H,44,47)(H,45,48)/t21-,27-,29-,32-,37+,42-/m0/s1
  • InChiKey: WGLAPUDCSHXKJZ-BLQQQYGCSA-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 histone deacetylase 8 Starlite/ChEMBL References
Homo sapiens histone deacetylase 6 Starlite/ChEMBL References
Homo sapiens histone deacetylase 1 Starlite/ChEMBL References
Homo sapiens histone deacetylase 2 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum ko:K06067 histone deacetylase 1/2, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania major histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 6, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma mansoni histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Babesia bovis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium falciparum histone deacetylase 2 Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei gambiense histone deacetylase 1,histone deacetylase-like 1 protein, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Entamoeba histolytica histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum IPR000286,Histone deacetylase superfamily;IPR013838,Beta tubulin, autoregulation binding site,domain-containing Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii Histone deacetylase family, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Toxoplasma gondii histone deacetylase HDAC1 Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium parvum histone deactylase of possible bacterial origin with ankyrin repeats at the N-terminus Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase 4 5 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 7 Get druggable targets OG5_126654 All targets in OG5_126654
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) histone deacetylase 7A Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma congolense histone deacetylase-like 1 protein, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum ko:K01463 Hdac3 [EC:3.5.1.-], putative Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma mansoni histone deacetylase 4 5 Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum Histone deacetylase 4, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase hda2 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654
Babesia bovis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi histone deacetylase 1 (HD1) Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 7 Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Giardia lamblia Histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium yoelii histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania major histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei histone deacetylase 3 Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei gambiense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma congolense histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Neospora caninum hypothetical protein Get druggable targets OG5_126742 All targets in OG5_126742
Toxoplasma gondii histone deacetylase HDAC3 Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum Histone deacetylase 6, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum Histone deacetylase 4, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium berghei histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania major histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi Histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium berghei histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium falciparum histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium parvum histone deacetylase HDA2/Rpd3p Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania major histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium berghei histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Toxoplasma gondii histone deacetylase HDAC2 Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium falciparum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium knowlesi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium vivax histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium knowlesi histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi histone deacetylase 3 (HD3) Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium parvum RPD3/HD1 histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium vivax histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium knowlesi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium vivax histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum histone deacetylase 1 histone deacetylase 8 286 aa 241 aa 44.8 %
Trypanosoma brucei histone deacetylase 2 histone deacetylase 2 488 aa 427 aa 29.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0435 0.9322 0.9322
Loa Loa (eye worm) hypothetical protein 0.008 0.0923 0.0923
Trichomonas vaginalis AGC family protein kinase 0.0149 0.2548 0.0101
Echinococcus granulosus histone deacetylase 3 0.019 0.3529 0.4635
Brugia malayi Histone deacetylase 1 0.019 0.3529 0.2871
Trypanosoma cruzi histone deacetylase 1, putative 0.019 0.3529 0.4635
Schistosoma mansoni serine/threonine protein kinase 0.0149 0.2548 0.2891
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0289 0.5867 0.8794
Schistosoma mansoni serine/threonine protein kinase 0.0149 0.2548 0.2891
Echinococcus granulosus protein kinase c epsilon type 0.0149 0.2548 0.2891
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0289 0.5867 1
Trypanosoma cruzi histone deacetylase, putative 0.0114 0.173 0.1435
Plasmodium falciparum histone deacetylase 1 0.019 0.3529 0.4349
Trichomonas vaginalis AGC family protein kinase 0.0149 0.2548 0.0101
Echinococcus multilocularis serine threonine protein kinase 0.0149 0.2548 0.2891
Loa Loa (eye worm) histone deacetylase 7A 0.0114 0.173 0.173
Trichomonas vaginalis histone deacetylase, putative 0.019 0.3529 0.1404
Trichomonas vaginalis histone deacetylase, putative 0.019 0.3529 0.1404
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0149 0.2548 0.2548
Trypanosoma cruzi histone deacetylase, putative 0.0114 0.173 0.1435
Trichomonas vaginalis histone deacetylase, putative 0.019 0.3529 0.1404
Leishmania major histone deacetylase, putative 0.019 0.3529 1
Entamoeba histolytica histone deacetylase, putative 0.019 0.3529 0.1316
Trypanosoma brucei histone deacetylase 1 0.019 0.3529 0.2871
Plasmodium vivax histone deacetylase 1, putative 0.019 0.3529 0.5271
Echinococcus multilocularis nervana 2 0.0286 0.5791 0.8658
Trichomonas vaginalis AGC family protein kinase 0.0463 1 1
Loa Loa (eye worm) histone deacetylase 0.0114 0.173 0.173
Schistosoma mansoni serine/threonine kinase 0.0149 0.2548 0.2891
Schistosoma mansoni serine/threonine-protein kinase 0.0317 0.6545 1
Trypanosoma cruzi histone deacetylase, putative 0.0114 0.173 0.1435
Loa Loa (eye worm) AGC/PKN protein kinase 0.0149 0.2548 0.2548
Echinococcus granulosus Glutaredoxin protein 5 0.0286 0.5791 0.8658
Echinococcus multilocularis serine:threonine protein kinase 38 0.0149 0.2548 0.2891
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0286 0.5791 0.8658
Trichomonas vaginalis AGC family protein kinase 0.0463 1 1
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0149 0.2548 0.2891
Echinococcus multilocularis protein kinase c iota type 0.0149 0.2548 0.2891
Trichomonas vaginalis AGC family protein kinase 0.0463 1 1
Echinococcus multilocularis histone deacetylase 3 0.019 0.3529 0.4635
Echinococcus granulosus Protein kinase C brain isozyme 0.0149 0.2548 0.2891
Echinococcus granulosus serine threonine protein kinase nrc 0.0289 0.5867 0.8794
Echinococcus granulosus histone deacetylase 1 0.019 0.3529 0.4635
Trypanosoma brucei histone deacetylase, putative 0.0114 0.173 0.0889
Entamoeba histolytica protein kinase, putative 0.0463 1 1
Loa Loa (eye worm) AGC/NDR protein kinase 0.0149 0.2548 0.2548
Trichomonas vaginalis histone deacetylase, putative 0.019 0.3529 0.1404
Trichomonas vaginalis AGC family protein kinase 0.0178 0.3226 0.1002
Trypanosoma brucei histone deacetylase 3 0.0114 0.173 0.0889
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0289 0.5867 1
Giardia lamblia Kinase, AGC PKA 0.0289 0.5867 1
Echinococcus multilocularis Glutaredoxin protein 5 0.0286 0.5791 0.8658
Toxoplasma gondii histone deacetylase HDAC1 0.0114 0.173 0.096
Entamoeba histolytica PH domain containing protein kinase, putative 0.0317 0.6545 0.5363
Brugia malayi histone deacetylase 1 (HD1) 0.019 0.3529 0.2871
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0149 0.2548 0.2548
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0149 0.2548 0.2548
Echinococcus granulosus histone deacetylase 6 0.0114 0.173 0.1435
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0317 0.6545 1
Brugia malayi protein kinase C II. 0.0149 0.2548 0.179
Schistosoma mansoni serine/threonine protein kinase 0.0149 0.2548 0.2891
Echinococcus granulosus nervana 2 0.0286 0.5791 0.8658
Brugia malayi Histone deacetylase family protein 0.0114 0.173 0.0889
Loa Loa (eye worm) histone deacetylase 3 0.019 0.3529 0.3529
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0149 0.2548 0.2891
Echinococcus granulosus histone deacetylase 7 0.0114 0.173 0.1435
Echinococcus granulosus serine:threonine protein kinase N2 0.0149 0.2548 0.2891
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.019 0.3529 0.1404
Brugia malayi Protein kinase domain containing protein 0.0149 0.2548 0.179
Echinococcus multilocularis histone deacetylase 7 0.0114 0.173 0.1435
Echinococcus multilocularis protein kinase c epsilon type 0.0149 0.2548 0.2891
Loa Loa (eye worm) histone deacetylase 11 0.008 0.0923 0.0923
Entamoeba histolytica protein kinase, putative 0.0463 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0149 0.2548 0.2891
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0289 0.5867 0.8794
Schistosoma mansoni histone deacetylase 4 5 0.0114 0.173 0.1435
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0149 0.2548 0.2548
Echinococcus granulosus nervana 2 0.0286 0.5791 0.8658
Echinococcus multilocularis histone deacetylase 1 0.019 0.3529 0.4635
Trichomonas vaginalis histone deacetylase, putative 0.019 0.3529 0.1404
Echinococcus granulosus histone deacetylase 0.0114 0.173 0.1435
Echinococcus multilocularis histone deacetylase 6 0.0122 0.1907 0.1749
Toxoplasma gondii AGC kinase 0.0435 0.9322 1
Toxoplasma gondii histone deacetylase HDAC2 0.019 0.3529 0.3102
Loa Loa (eye worm) hypothetical protein 0.0149 0.2548 0.2548
Schistosoma mansoni histone deacetylase hda2 0.0122 0.1907 0.1749
Trichomonas vaginalis AGC family protein kinase 0.0463 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0317 0.6545 0.5363
Loa Loa (eye worm) hypothetical protein 0.019 0.3529 0.3529
Trypanosoma brucei rac serine-threonine kinase, putative 0.0463 1 1
Trypanosoma brucei histone deacetylase 4 0.0114 0.173 0.0889
Schistosoma mansoni histone deacetylase 0.019 0.3529 0.4635
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.019 0.3529 0.1404
Schistosoma mansoni serine/threonine protein kinase 0.0149 0.2548 0.2891
Echinococcus granulosus protein kinase c iota type 0.0149 0.2548 0.2891
Loa Loa (eye worm) histone deacetylase 1 0.019 0.3529 0.3529
Echinococcus multilocularis nervana 2 0.0286 0.5791 0.8658
Echinococcus granulosus histone deacetylase 6 0.0122 0.1907 0.1749
Brugia malayi Protein kinase domain containing protein 0.0149 0.2548 0.179
Echinococcus granulosus protein kinase C gamma type 0.0149 0.2548 0.2891
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0149 0.2548 0.2891
Schistosoma mansoni histone deacetylase 4 5 0.0114 0.173 0.1435
Echinococcus multilocularis serine:threonine protein kinase N2 0.0149 0.2548 0.2891
Brugia malayi histone deacetylase 3 (HD3) 0.019 0.3529 0.2871
Schistosoma mansoni serine/threonine-protein kinase 0.0317 0.6545 1
Schistosoma mansoni serine/threonine protein kinase 0.0149 0.2548 0.2891
Echinococcus multilocularis histone deacetylase 6 0.0114 0.173 0.1435
Trypanosoma cruzi Protein kinase B 0.0317 0.6545 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.008 0.0923 0.5
Brugia malayi Hr1 repeat family protein 0.0149 0.2548 0.179
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0149 0.2548 0.2891
Echinococcus granulosus serine/threonine protein kinase 0.0317 0.6545 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0463 1 1
Schistosoma mansoni histone deacetylase 0.019 0.3529 0.4635
Trichomonas vaginalis AGC family protein kinase 0.0149 0.2548 0.0101
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0149 0.2548 0.2891
Entamoeba histolytica protein kinase 2, putative 0.0289 0.5867 0.4453
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0289 0.5867 0.8794
Trichomonas vaginalis histone deacetylase, putative 0.019 0.3529 0.1404
Echinococcus granulosus NDR protein kinase 0.0149 0.2548 0.2891
Entamoeba histolytica protein kinase, putative 0.0435 0.9322 0.909
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.019 0.3529 0.1404
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0149 0.2548 0.2891
Echinococcus multilocularis rac serine:threonine kinase 0.0317 0.6545 1
Plasmodium vivax histone deacetylase, putative 0.0114 0.173 0.1631
Toxoplasma gondii histone deacetylase HDAC3 0.019 0.3529 0.3102
Echinococcus granulosus histone deacetylase 6 0.0114 0.173 0.1435
Leishmania major histone deacetylase, putative 0.019 0.3529 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0149 0.2548 0.2891
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0149 0.2548 0.2891
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0286 0.5791 0.8658
Brugia malayi p70 ribosomal S6 kinase beta 0.0435 0.9322 0.9253
Trichomonas vaginalis AGC family protein kinase 0.0463 1 1
Trichomonas vaginalis AGC family protein kinase 0.0463 1 1
Echinococcus multilocularis histone deacetylase 0.0114 0.173 0.1435
Trypanosoma cruzi histone deacetylase 1, putative 0.019 0.3529 0.4635
Schistosoma mansoni serine/threonine protein kinase 0.0149 0.2548 0.2891
Plasmodium vivax histone deacetylase 2, putative 0.0114 0.173 0.1631
Echinococcus multilocularis histone deacetylase 6 0.0114 0.173 0.1435
Trichomonas vaginalis AGC family protein kinase 0.0463 1 1
Schistosoma mansoni atypical protein kinase C 0.0149 0.2548 0.2891
Brugia malayi Histone deacetylase family protein 0.0114 0.173 0.0889

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of HDAC in human DU145 cells assessed as upregulation of p21 expression at IC50 concentration after 4 hrs by Western blot analysis relative to control ChEMBL. 22260166
Activity (binding) Inhibition of HDAC in human DU145 cells assessed as upregulation of p21 expression at 5 times IC50 concentration after 4 hrs by Western blot analysis relative to control ChEMBL. 22260166
IC50 (binding) = 20 nM Inhibition of HDAC6 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis ChEMBL. 22260166
IC50 (binding) = 47 nM Inhibition of HDAC1 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis ChEMBL. 22260166
IC50 (binding) = 64.7 nM Inhibition of HDAC1/2 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis ChEMBL. 22260166
IC50 (binding) = 220 nM Inhibition of HDAC8 in human HeLa cell nuclear extract using Fluor de Lys as substrate after 15 mins by fluorometric analysis ChEMBL. 22260166
IC50 (functional) = 0.99 uM Antiproliferative activity against human MCF7 cells after 72 hrs by MTS assay ChEMBL. 22260166
Inhibition (binding) Inhibition of HDAC6-mediated tubulin acetylation in human DU145 cells at 90 nM after 4 hrs by Western blot analysis ChEMBL. 22260166
Inhibition (binding) Inhibition of HDAC in human DU145 cells assessed as histone H3 hyperacetylation at 0.5 to 1 uM after 24 hrs by Western blot analysis ChEMBL. 22260166
Inhibition (binding) Inhibition of HDAC in human DU145 cells assessed as histone H4 acetylation after 24 hrs by Western blot analysis ChEMBL. 22260166
Inhibition (binding) Inhibition of HDAC in human DU145 cells assessed as upregulation of p21waf1 protein expression at 0.5 to 1 uM after 24 hrs by Western blot analysis ChEMBL. 22260166
Inhibition (binding) Inhibition of topoisomerase 2 in human DU145 cells assessed as stabilization of enzyme-DNA cleavage complex at 130 nM after 72 hrs by immunoblot analysis ChEMBL. 22260166
Inhibition (binding) Inhibition of HDAC6-mediated tubulin acetylation in human DU145 cells at 130 nM after 4 hrs by Western blot analysis ChEMBL. 22260166

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22260166

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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