Detailed information for compound 1781167

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.436 | Formula: C22H23N3O4
  • H donors: 3 H acceptors: 3 LogP: 2.16 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)/C=C/c1ccc2c(c1)C(=O)NC1(O2)CCN(CC1)Cc1ccccc1
  • InChi: 1S/C22H23N3O4/c26-20(24-28)9-7-16-6-8-19-18(14-16)21(27)23-22(29-19)10-12-25(13-11-22)15-17-4-2-1-3-5-17/h1-9,14,28H,10-13,15H2,(H,23,27)(H,24,26)/b9-7+
  • InChiKey: QNKGHYKEYDAGTJ-VQHVLOKHSA-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 histone deacetylase 2 Starlite/ChEMBL References
Homo sapiens histone deacetylase 6 Starlite/ChEMBL References
Homo sapiens histone deacetylase 3 Starlite/ChEMBL References
Homo sapiens histone deacetylase 1 References
Homo sapiens histone deacetylase 10 References
Homo sapiens histone deacetylase 8 References
Homo sapiens histone deacetylase 9 Starlite/ChEMBL References
Homo sapiens histone deacetylase 7 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
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
Echinococcus multilocularis histone deacetylase 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
Trichomonas vaginalis 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
Schistosoma japonicum Histone deacetylase 10, putative 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
Echinococcus multilocularis histone deacetylase 6 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
Loa Loa (eye worm) 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
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
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, putative 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
Loa Loa (eye worm) histone deacetylase 7A 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
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
Trypanosoma congolense histone deacetylase, putative 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
Trypanosoma congolense histone deacetylase-like 1 protein, 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
Echinococcus granulosus histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase 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
Plasmodium yoelii histone deacetylase 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
Echinococcus multilocularis histone deacetylase 6 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
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
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
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
Schistosoma japonicum hypothetical protein 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
Theileria parva histone deacetylase, putative 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
Trypanosoma brucei gambiense 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
Schistosoma mansoni histone deacetylase 4 5 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
Plasmodium knowlesi histone deacetylase 2, 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
Babesia bovis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 4, putative 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
Trypanosoma brucei gambiense histone deacetylase 1,histone deacetylase-like 1 protein, putative 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
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) hypothetical protein 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
Giardia lamblia Histone deacetylase 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
Leishmania donovani 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
Leishmania major histone deacetylase, 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
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Entamoeba histolytica histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium hominis hypothetical protein 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 histone deacetylase 1 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
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium berghei histone deacetylase 1, 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
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654
Neospora caninum 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
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania mexicana histone deacetylase, putative 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
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi histone deacetylase 1 (HD1) Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma mansoni histone deacetylase hda2 Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) histone deacetylase 1 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
Trypanosoma brucei histone deacetylase 3 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium falciparum histone deacetylase, putative 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 berghei histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein 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
Leishmania donovani 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 1, 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
Echinococcus granulosus histone deacetylase 3 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 deacetylase HDA2/Rpd3p Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum hypothetical protein 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
Trichomonas vaginalis 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
Brugia malayi histone deacetylase 3 (HD3) Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 7 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
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi Histone deacetylase family protein 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
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 knowlesi histone deacetylase, putative 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
Echinococcus granulosus histone deacetylase 6 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 multilocularis histone deacetylase 3 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
Loa Loa (eye worm) hypothetical protein 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 7 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
Trypanosoma cruzi 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
Leishmania donovani histone deacetylase, putative 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
Toxoplasma gondii histone deacetylase HDAC3 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
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase 1, 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
Leishmania braziliensis 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
Trypanosoma cruzi histone deacetylase, putative histone deacetylase 3 428 aa 374 aa 30.5 %
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
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0113 0.2983 0.238
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0045 0.0863 0.0198
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.3859 0.3859
Plasmodium falciparum SUMO-activating enzyme subunit 1 0.0047 0.0935 0.0833
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0068 0.1591 0.5
Plasmodium vivax ubiquitin activating enzyme, putative 0.0047 0.0935 0.0833
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0068 0.1591 0.1065
Loa Loa (eye worm) hypothetical protein 0.0036 0.0592 0.0477
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0261 0.7545 0.769
Trichomonas vaginalis histone deacetylase, putative 0.0311 0.9084 1
Toxoplasma gondii histone deacetylase HDAC2 0.0311 0.9084 0.9229
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0068 0.1591 0.151
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0261 0.7545 0.7502
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.0863 0.0735
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0266 0.7683 0.7834
Schistosoma mansoni histone deacetylase hda2 0.0341 1 1
Brugia malayi histone deacetylase 11 0.0146 0.3996 0.4009
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0148 0.4041 0.3961
Toxoplasma gondii hypothetical protein 0.0047 0.0935 0.0081
Echinococcus multilocularis histone deacetylase 7 0.0333 0.977 0.977
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0113 0.2983 0.2954
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0068 0.1591 0.1065
Echinococcus multilocularis histone deacetylase 3 0.0311 0.9084 0.9084
Toxoplasma gondii histone deacetylase HDAC1 0.0333 0.977 1
Plasmodium falciparum histone deacetylase, putative 0.0333 0.977 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0266 0.7683 0.7657
Echinococcus multilocularis SUMO activating enzyme subunit 1 0.0047 0.0935 0.0935
Schistosoma mansoni lipoxygenase 0.0126 0.3362 0.3274
Loa Loa (eye worm) histone deacetylase 11 0.0146 0.3996 0.4009
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0068 0.1591 0.1478
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0266 0.7683 0.7683
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0068 0.1591 0.0817
Brugia malayi Histone deacetylase family protein 0.0333 0.977 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0592 0.0477
Brugia malayi TAZ zinc finger family protein 0.0106 0.2742 0.2708
Schistosoma mansoni histone deacetylase 0.0311 0.9084 0.9071
Plasmodium vivax histone deacetylase 1, putative 0.0311 0.9084 0.9288
Trichomonas vaginalis histone deacetylase, putative 0.0311 0.9084 1
Toxoplasma gondii histone deacetylase HDAC4 0.0146 0.3996 0.3518
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0047 0.0938 0.0836
Echinococcus granulosus histone deacetylase 6 0.0333 0.977 0.977
Brugia malayi Histone deacetylase 1 0.0311 0.9084 0.9288
Plasmodium falciparum histone deacetylase 1 0.0311 0.9084 0.9288
Trypanosoma cruzi histone deacetylase, putative 0.0333 0.977 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0542 0.0425
Mycobacterium ulcerans hypothetical protein 0.0157 0.4323 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0935 0.0833
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0148 0.4041 0.4041
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0132 0.0132
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0045 0.0864 0.0737
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0047 0.0938 0.0836
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0068 0.1591 0.0817
Echinococcus multilocularis histone deacetylase 6 0.0333 0.977 0.977
Echinococcus granulosus RUN 0.0021 0.0132 0.0132
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0068 0.1591 0.1065
Trichomonas vaginalis histone deacetylase, putative 0.0311 0.9084 1
Echinococcus multilocularis histone deacetylase 0.0333 0.977 0.977
Plasmodium vivax histone deacetylase, putative 0.0146 0.3996 0.4009
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0068 0.1591 0.1513
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0068 0.1591 0.1478
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0068 0.1591 0.0817
Loa Loa (eye worm) hypothetical protein 0.005 0.1032 0.0934
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0068 0.1591 0.151
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0045 0.0864 0.076
Giardia lamblia Hypothetical protein 0.0157 0.4323 0.4323
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1032 0.0934
Brugia malayi Histone deacetylase family protein 0.0333 0.977 1
Echinococcus granulosus CREB binding protein 0.0106 0.2742 0.2742
Trypanosoma cruzi histone deacetylase 1, putative 0.0311 0.9084 0.9287
Schistosoma mansoni sumo-1-activating enzyme E1a 0.0044 0.0844 0.0721
Loa Loa (eye worm) hypothetical protein 0.0311 0.9084 0.9288
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0126 0.3362 0.3362
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0024 0.021 0.0081
Schistosoma mansoni sumo-1-activating enzyme E1a 0.0047 0.0935 0.0814
Plasmodium falciparum histone deacetylase 2 0.0333 0.977 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0962 0.0861
Plasmodium vivax histone deacetylase, putative 0.0333 0.977 1
Loa Loa (eye worm) histone deacetylase 7A 0.0333 0.977 1
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0026 0.0296 0.0166
Loa Loa (eye worm) Plcb4 protein 0.0035 0.0564 0.0448
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0068 0.1591 0.1591
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0068 0.1591 0.0817
Toxoplasma gondii histone deacetylase HDAC5 0.0146 0.3996 0.3518
Trypanosoma cruzi histone deacetylase, putative 0.0333 0.977 1
Trichomonas vaginalis histone deacetylase, putative 0.0311 0.9084 1
Schistosoma mansoni histone deacetylase 0.0311 0.9084 0.9071
Brugia malayi histone deacetylase 3 (HD3) 0.0311 0.9084 0.9288
Echinococcus granulosus CREB binding protein 0.0066 0.1536 0.1536
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0024 0.0212 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0864 0.076
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0266 0.7683 0.7657
Brugia malayi 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4 0.0035 0.0564 0.0448
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0157 0.4323 1
Echinococcus multilocularis CREB binding protein 0.0074 0.1753 0.1753
Echinococcus granulosus histone deacetylase 1 0.0311 0.9084 0.9084
Loa Loa (eye worm) hypothetical protein 0.0266 0.7683 0.7835
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0261 0.7545 0.7502
Echinococcus multilocularis histone deacetylase 6 0.0341 1 1
Schistosoma mansoni lipoxygenase 0.0088 0.2195 0.2091
Trypanosoma brucei histone deacetylase 4 0.0333 0.977 1
Loa Loa (eye worm) acetyltransferase 0.0148 0.4041 0.4055
Echinococcus granulosus histone deacetylase 3 0.0311 0.9084 0.9084
Trichomonas vaginalis histone deacetylase, putative 0.0311 0.9084 1
Schistosoma mansoni phospholipase C beta 0.0035 0.0564 0.0438
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0157 0.4323 0.4323
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0311 0.9084 1
Echinococcus multilocularis 1 phosphatidylinositol 4,5 bisphosphate 0.0036 0.0592 0.0592
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0068 0.1591 0.5
Leishmania major histone deacetylase, putative 0.0333 0.977 1
Schistosoma mansoni 6-phosphofructokinase 0.0266 0.7683 0.7652
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0068 0.1591 0.0817
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1032 0.0934
Schistosoma mansoni histone deacetylase 4 5 0.0333 0.977 0.9767
Giardia lamblia Histone deacetylase 0.0311 0.9084 1
Onchocerca volvulus 0.0036 0.0592 0.0609
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.0863 0.0758
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0068 0.1591 0.0817
Trypanosoma brucei histone deacetylase 1 0.0311 0.9084 0.9229
Echinococcus granulosus SUMO activating enzyme subunit 1 0.0047 0.0935 0.0935
Onchocerca volvulus 0.0266 0.7683 1
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0045 0.0863 0.0754
Leishmania major histone deacetylase, putative 0.0311 0.9084 0.9229
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0106 0.2742 0.2645
Giardia lamblia Hypothetical protein 0.0157 0.4323 0.4323
Schistosoma mansoni histone deacetylase 4 5 0.0333 0.977 0.9767
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0132 0.0132
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0024 0.0212 0.5
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0068 0.1591 0.0817
Brugia malayi histone deacetylase 1 (HD1) 0.0311 0.9084 0.9288
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1032 0.0934
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0068 0.1591 0.1556
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0045 0.0863 0.0754
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0068 0.1591 0.1513
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0068 0.1591 0.151
Loa Loa (eye worm) CBP-B 0.0074 0.178 0.171
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0045 0.0864 0.076
Toxoplasma gondii histone deacetylase HDAC3 0.0311 0.9084 0.9229
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0266 0.7683 0.7683
Loa Loa (eye worm) hypothetical protein 0.0195 0.5488 0.5557
Trichomonas vaginalis histone deacetylase, putative 0.0311 0.9084 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0045 0.0864 0.0864
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0068 0.1591 0.1556
Echinococcus granulosus histone deacetylase 0.0333 0.977 0.977
Echinococcus granulosus 1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4 0.0036 0.0592 0.0592
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0126 0.3362 0.3362
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0045 0.0864 0.0737
Loa Loa (eye worm) histone deacetylase 0.0333 0.977 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0045 0.0864 0.0864
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0068 0.1591 0.5
Schistosoma mansoni histone deacetylase 1 2 3 0.0146 0.3996 0.3916
Loa Loa (eye worm) hypothetical protein 0.0261 0.7545 0.7691
Loa Loa (eye worm) histone deacetylase 3 0.0311 0.9084 0.9288
Trypanosoma brucei histone deacetylase, putative 0.0333 0.977 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0068 0.1591 0.1591
Echinococcus multilocularis histone deacetylase 6 0.0333 0.977 0.977
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0068 0.1591 0.1591
Echinococcus multilocularis histone deacetylase 8 0.0146 0.3996 0.3996
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0068 0.1591 0.151
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0068 0.1591 0.1478
Brugia malayi Variant SH3 domain containing protein 0.011 0.2868 0.2838
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0113 0.2983 0.238
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0697 0.0586
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0068 0.1591 0.151
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0132 0.0132
Brugia malayi ThiF family protein 0.0047 0.0935 0.0833
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0068 0.1591 0.1065
Brugia malayi phospholipase C homolog 0.0026 0.0296 0.017
Trypanosoma cruzi histone deacetylase, putative 0.0333 0.977 1
Trypanosoma cruzi histone deacetylase, putative 0.0146 0.3996 0.4006
Schistosoma mansoni CREB-binding protein 2 0.0106 0.2742 0.2645
Trypanosoma cruzi histone deacetylase 1, putative 0.0311 0.9084 0.9287
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.0863 0.0863
Echinococcus granulosus Polycystic kidney disease protein 0.0021 0.0132 0.0132
Echinococcus granulosus histone deacetylase 8 0.0146 0.3996 0.3996
Entamoeba histolytica histone deacetylase, putative 0.0311 0.9084 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0068 0.1591 0.1556
Brugia malayi acetyltransferase, GNAT family protein 0.0148 0.4041 0.4055
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0068 0.1591 0.1556
Loa Loa (eye worm) variant SH3 domain-containing protein 0.011 0.2868 0.2838
Onchocerca volvulus 0.0036 0.0592 0.0609
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0068 0.1591 0.1556
Trypanosoma brucei histone deacetylase 2 0.0146 0.3996 0.3518
Loa Loa (eye worm) hypothetical protein 0.0034 0.0542 0.0425
Loa Loa (eye worm) histone deacetylase 1 0.0311 0.9084 0.9288
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0311 0.9084 1
Trypanosoma brucei histone deacetylase 3 0.0333 0.977 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0266 0.7683 0.7834
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0311 0.9084 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.5258 0.5318
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0132 0.0132
Plasmodium vivax histone deacetylase 2, putative 0.0333 0.977 1
Echinococcus multilocularis histone deacetylase 1 0.0311 0.9084 0.9084
Leishmania major histone deacetylase, putative 0.0311 0.9084 0.9229
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0068 0.1591 0.151
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0068 0.1591 0.151
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0068 0.1591 0.1591
Echinococcus multilocularis Polycystic kidney disease protein 0.0021 0.0132 0.0132
Echinococcus granulosus histone deacetylase 7 0.0333 0.977 0.977
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0261 0.7545 0.769
Trypanosoma cruzi histone deacetylase, putative 0.0146 0.3996 0.4006
Loa Loa (eye worm) hypothetical protein 0.0146 0.3996 0.4009
Echinococcus granulosus histone deacetylase 6 0.0333 0.977 0.977
Schistosoma mansoni histone deacetylase hda2 0.0146 0.3996 0.3916
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0068 0.1591 0.1478
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0068 0.1591 0.1513
Onchocerca volvulus Histone deacetylase 10 homolog 0.0146 0.3996 0.5117
Brugia malayi glyceraldehyde 3-phosphate dehydrogenase 0.0021 0.0137 0.0004
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.0863 0.0735
Schistosoma mansoni hypothetical protein 0.0034 0.0542 0.0416
Leishmania major histone deacetylase, putative 0.0333 0.977 1
Echinococcus multilocularis RUN 0.0021 0.0132 0.0132
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0113 0.2983 0.2954
Loa Loa (eye worm) hypothetical protein 0.0152 0.4185 0.4205

Activities

Activity type Activity value Assay description Source Reference
F (ADMET) = 42.8 % Oral bioavailability in CD1 mouse at 5 mg/kg ChEMBL. 23644210
IC50 (binding) = 0.083 uM Inhibition of HDAC in human Hela cell nuclear extract after 15 mins ChEMBL. 23644210
IC50 (binding) = 0.087 uM Inhibition of HDAC3 (unknown origin) ChEMBL. 23644210
IC50 (binding) = 0.11 uM Inhibition of HDAC6 (unknown origin) ChEMBL. 23644210
IC50 (binding) = 0.192 uM Inhibition of HDAC2 (unknown origin) ChEMBL. 23644210
IC50 (functional) = 0.515 uM Cytotoxicity against human HCT116 cells ChEMBL. 23644210
Inhibition (binding) Inhibition of HDAC in human K562 cells assessed as increase in histone acetylation level after 2 to 8 hrs by flow cytometry ChEMBL. 23644210
Inhibition (binding) = 54 % Inhibition of human ERG channel ChEMBL. 23644210
permeability (ADMET) = 4 nm/s Permeability from apical to basolateral side across human Caco2 cells after 2 hrs by LC-MS analysis ChEMBL. 23644210

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23644210

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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