Detailed information for compound 1069739

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.463 | Formula: C23H25N3O3
  • H donors: 2 H acceptors: 3 LogP: 2.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)c1ccccc1N1CCN(CC1)C
  • InChi: 1S/C23H25N3O3/c1-25-14-16-26(17-15-25)21-5-3-2-4-20(21)22(27)12-10-18-6-8-19(9-7-18)11-13-23(28)24-29/h2-13,29H,14-17H2,1H3,(H,24,28)/b12-10+,13-11+
  • InChiKey: ZKDOOSWOHHDHEP-DCIPZJNNSA-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 8 References
Homo sapiens histone deacetylase 1 References
Homo sapiens histone deacetylase 9 Starlite/ChEMBL References
Homo sapiens histone deacetylase 6 References
Homo sapiens histone deacetylase 3 References
Homo sapiens histone deacetylase 2 References
Homo sapiens histone deacetylase 7 References
Homo sapiens histone deacetylase 10 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_126654 All targets in OG5_126654
Plasmodium knowlesi histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis histone deacetylase, 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
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 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
Plasmodium falciparum histone deacetylase 2 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
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654
Neospora caninum hypothetical protein 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
Schistosoma mansoni histone deacetylase hda2 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
Loa Loa (eye worm) hypothetical protein 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
Plasmodium yoelii Histone deacetylase family, 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
Echinococcus multilocularis histone deacetylase 7 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
Plasmodium yoelii 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
Brugia malayi 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
Trypanosoma brucei histone deacetylase 3 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 donovani 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
Plasmodium berghei 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
Theileria parva hypothetical protein 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 japonicum Histone deacetylase 4, putative Get druggable targets OG5_126654 All targets in OG5_126654
Neospora caninum 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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 mansoni histone deacetylase 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
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
Schistosoma japonicum ko:K01463 Hdac3 [EC:3.5.1.-], 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 mansoni histone deacetylase 4 5 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
Schistosoma japonicum ko:K06067 histone deacetylase 1/2, 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 multilocularis histone deacetylase 3 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
Theileria parva hypothetical protein 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 1 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 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
Plasmodium yoelii histone deacetylase 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
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 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
Brugia malayi Histone deacetylase family protein 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
Trypanosoma brucei histone deacetylase, putative 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
Entamoeba histolytica 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
Leishmania mexicana 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
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei gambiense 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
Loa Loa (eye worm) histone deacetylase 7A 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
Giardia lamblia Histone deacetylase 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
Trypanosoma cruzi 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
Trypanosoma cruzi histone deacetylase 1, putative 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
Plasmodium vivax histone deacetylase, putative 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
Plasmodium falciparum histone deacetylase 1 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
Leishmania major histone deacetylase, putative 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
Leishmania braziliensis histone deacetylase, putative 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
Plasmodium knowlesi histone deacetylase 1, putative 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
Plasmodium knowlesi 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
Schistosoma japonicum IPR000286,Histone deacetylase superfamily;IPR013838,Beta tubulin, autoregulation binding site,domain-containing 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
Echinococcus granulosus histone deacetylase 6 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
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase-like 1 protein, putative 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 japonicum hypothetical protein 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
Trypanosoma brucei histone deacetylase 1 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
Schistosoma japonicum Histone deacetylase 10, 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, 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
Trichomonas vaginalis histone deacetylase, putative 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
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
Toxoplasma gondii histone deacetylase HDAC2 Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei histone deacetylase 4 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 mexicana 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
Trichomonas vaginalis histone deacetylase, putative 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
Cryptosporidium hominis hypothetical protein 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
Trichomonas vaginalis histone deacetylase, putative 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
Toxoplasma gondii histone deacetylase HDAC1 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
Plasmodium berghei histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
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
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0421 0.0624
Trypanosoma cruzi histone deacetylase, putative 0.0146 0.2657 0.3245
Brugia malayi CHE-14 protein 0.0048 0.058 0.0638
Loa Loa (eye worm) hypothetical protein 0.0021 0.0024 0.0028
Schistosoma mansoni phosphoglycerate kinase 0.0166 0.3079 0.4562
Loa Loa (eye worm) hypothetical protein 0.0021 0.0024 0.0028
Schistosoma mansoni patched 1 0.0048 0.058 0.0859
Echinococcus granulosus peregrin 0.003 0.0221 0.0293
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0021 0.0024 0.0036
Loa Loa (eye worm) steroid hormone receptor 0.0021 0.0024 0.0028
Trichomonas vaginalis histone deacetylase, putative 0.0311 0.6126 0.6069
Trypanosoma cruzi histone deacetylase, putative 0.0333 0.6594 1
Schistosoma mansoni hypothetical protein 0.004 0.0421 0.0624
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0183 0.3426 0.3331
Leishmania major histone deacetylase, putative 0.0333 0.6594 1
Echinococcus granulosus Niemann Pick C1 protein 0.0111 0.191 0.2803
Giardia lamblia Fructose-bisphosphate aldolase 0.0282 0.5522 0.8986
Echinococcus granulosus Protein patched homolog 1 0.0048 0.058 0.0826
Toxoplasma gondii histone deacetylase HDAC5 0.0146 0.2657 0.3869
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0056 0.0766 0.0632
Schistosoma mansoni histone deacetylase 1 2 3 0.0146 0.2657 0.3936
Giardia lamblia Histone deacetylase 0.0311 0.6126 1
Brugia malayi hypothetical protein 0.004 0.0421 0.0455
Brugia malayi Heterochromatin protein 1 0.0067 0.0997 0.1116
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0435 0.8735 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0435 0.0411
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0311 0.6126 0.6069
Leishmania major phosphoglycerate kinase C, glycosomal 0.0166 0.3079 0.397
Schistosoma mansoni steroid hormone receptor ad4bp 0.0021 0.0024 0.0036
Loa Loa (eye worm) histone deacetylase 7A 0.0333 0.6594 0.7548
Plasmodium vivax histone deacetylase, putative 0.0146 0.2657 0.3869
Loa Loa (eye worm) hypothetical protein 0.0166 0.3079 0.3525
Schistosoma mansoni coup transcription factor 0.0021 0.0024 0.0036
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0173 0.0221
Schistosoma mansoni hypothetical protein 0.0046 0.0544 0.0806
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0298 0.0407
Echinococcus granulosus histone lysine methyltransferase setb 0.0079 0.124 0.1808
Brugia malayi Niemann-Pick C1 protein precursor 0.0111 0.191 0.2164
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0039 0.0021
Brugia malayi chromobox protein homolog 3 0.0038 0.0374 0.0402
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0166 0.3079 1
Plasmodium falciparum histone deacetylase, putative 0.0333 0.6594 1
Schistosoma mansoni histone deacetylase 4 5 0.0333 0.6594 0.9768
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0183 0.3426 0.5267
Schistosoma mansoni hypothetical protein 0.0046 0.0544 0.0806
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0061 0.0865 0.017
Giardia lamblia Phosphoglycerate kinase 0.0166 0.3079 0.4882
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0062 0.0894 0.1292
Loa Loa (eye worm) hypothetical protein 0.0187 0.3517 0.4026
Loa Loa (eye worm) histone deacetylase 1 0.0311 0.6126 0.7012
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0311 0.0426
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0435 0.0296
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.0794 0.1144
Loa Loa (eye worm) hypothetical protein 0.0058 0.0805 0.0922
Loa Loa (eye worm) hypothetical protein 0.0146 0.2657 0.3042
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0056 0.0766 0.0632
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0166 0.3079 0.4526
Trypanosoma brucei histone deacetylase 3 0.0333 0.6594 1
Schistosoma mansoni histone deacetylase 0.0311 0.6126 0.9074
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0111 0.191 0.261
Trypanosoma brucei phosphoglycerate kinase, putative 0.0061 0.0865 0.017
Plasmodium vivax SET domain protein, putative 0.0062 0.0894 0.1122
Brugia malayi Bromodomain containing protein 0.003 0.0221 0.0226
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0337 0.0386
Plasmodium vivax phosphoglycerate kinase, putative 0.0166 0.3079 0.4526
Trypanosoma brucei phosphoglycerate kinase 0.0061 0.0865 0.017
Echinococcus multilocularis peregrin 0.003 0.0221 0.0293
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.5522 0.5457
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.5522 0.5457
Brugia malayi jmjC domain containing protein 0.0092 0.1522 0.1719
Echinococcus granulosus histone deacetylase 1 0.0311 0.6126 0.9071
Leishmania major histone deacetylase, putative 0.0311 0.6126 0.9197
Brugia malayi Phosphoglycerate kinase 0.0061 0.0865 0.0965
Trypanosoma cruzi histone deacetylase, putative 0.0333 0.6594 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0173 0.0257
Echinococcus multilocularis protein dispatched 1 0.0054 0.0721 0.1036
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0521 0.0738
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0311 0.0426
Loa Loa (eye worm) hypothetical protein 0.0041 0.0448 0.0512
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0173 0.0221
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0166 0.3079 0.2979
Schistosoma mansoni jumonji domain containing protein 0.0073 0.1123 0.1663
Echinococcus multilocularis phosphoglycerate kinase 1 0.0166 0.3079 0.4542
Mycobacterium ulcerans phosphoglycerate kinase 0.0166 0.3079 0.6325
Plasmodium vivax histone deacetylase, putative 0.0333 0.6594 1
Schistosoma mansoni RAR-like nuclear receptor 0.0021 0.0024 0.0036
Trichomonas vaginalis conserved hypothetical protein 0.0048 0.058 0.0444
Trypanosoma brucei histone deacetylase 1 0.0311 0.6126 0.9197
Trichomonas vaginalis histone deacetylase, putative 0.0311 0.6126 0.6069
Echinococcus granulosus histone deacetylase 0.0333 0.6594 0.9767
Echinococcus multilocularis Niemann Pick C1 protein 0.0111 0.191 0.2803
Plasmodium falciparum phosphoglycerate kinase 0.0166 0.3079 0.4526
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0039 0.0021
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0311 0.6126 0.6069
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.2483 0.2892
Echinococcus multilocularis histone deacetylase 8 0.0146 0.2657 0.3914
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0166 0.3079 1
Trichomonas vaginalis chromobox protein, putative 0.0067 0.0997 0.0867
Brugia malayi Histone deacetylase 1 0.0311 0.6126 0.7004
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0039 0.0058
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.5522 0.5457
Loa Loa (eye worm) hypothetical protein 0.0021 0.0024 0.0028
Treponema pallidum fructose-bisphosphate aldolase 0.0282 0.5522 1
Schistosoma mansoni hypothetical protein 0.0046 0.0544 0.0806
Loa Loa (eye worm) hypothetical protein 0.0048 0.058 0.0664
Trichomonas vaginalis histone deacetylase, putative 0.0311 0.6126 0.6069
Brugia malayi Pre-SET motif family protein 0.0435 0.8735 1
Echinococcus granulosus histone deacetylase 6 0.0333 0.6594 0.9767
Loa Loa (eye worm) hypothetical protein 0.0037 0.0361 0.0413
Trypanosoma brucei phosphoglycerate kinase 0.0166 0.3079 0.397
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.0865 0.017
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0405 0.0566
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.0865 0.017
Echinococcus granulosus histone deacetylase 6 0.0333 0.6594 0.9767
Brugia malayi Bromodomain containing protein 0.0037 0.0359 0.0384
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0079 0.124 0.1837
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0183 0.3426 0.3331
Schistosoma mansoni phosphoglycerate kinase 0.0166 0.3079 0.4562
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0183 0.3426 1
Trypanosoma brucei histone deacetylase 2 0.0146 0.2657 0.3245
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0421 0.059
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.5522 0.5457
Echinococcus multilocularis histone deacetylase 0.0333 0.6594 0.9767
Trypanosoma cruzi histone deacetylase, putative 0.0333 0.6594 1
Trichomonas vaginalis histone deacetylase, putative 0.0311 0.6126 0.6069
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0521 0.0772
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0166 0.3079 0.397
Plasmodium falciparum histone deacetylase 1 0.0311 0.6126 0.9271
Entamoeba histolytica phosphoglycerate kinase, putative 0.0166 0.3079 0.466
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0421 0.059
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0521 0.0596
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0405 0.0566
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0183 0.3426 0.5464
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0.0024 0.0028
Entamoeba histolytica histone deacetylase, putative 0.0311 0.6126 1
Schistosoma mansoni histone deacetylase 0.0311 0.6126 0.9074
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0.0024 0.0028
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0374 0.0351
Schistosoma mansoni thyroid hormone receptor 0.0021 0.0024 0.0036
Toxoplasma gondii histone deacetylase HDAC2 0.0311 0.6126 0.9271
Echinococcus multilocularis histone deacetylase 6 0.0341 0.675 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0521 0.0772
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0.0024 0.0028
Loa Loa (eye worm) hypothetical protein 0.0021 0.0024 0.0028
Trypanosoma cruzi histone deacetylase 1, putative 0.0311 0.6126 0.9197
Echinococcus granulosus phosphoglycerate kinase 1 0.0166 0.3079 0.4542
Plasmodium vivax histone deacetylase 2, putative 0.0333 0.6594 1
Onchocerca volvulus Alhambra homolog 0.0028 0.0173 0.0149
Brugia malayi histone deacetylase 1 (HD1) 0.0311 0.6126 0.7004
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0521 0.0738
Echinococcus granulosus expressed conserved protein 0.0104 0.1769 0.2593
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0061 0.0865 0.017
Echinococcus multilocularis histone deacetylase 6 0.0333 0.6594 0.9767
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.5522 0.5457
Brugia malayi Phosphoglycerate kinase 0.0166 0.3079 0.3507
Plasmodium falciparum histone deacetylase 2 0.0333 0.6594 1
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0166 0.3079 0.4526
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0.0024 0.0028
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0521 0.0738
Trichomonas vaginalis chromobox protein, putative 0.0067 0.0997 0.0867
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.006 0.0845 0.122
Schistosoma mansoni thyroid hormone receptor 0.0021 0.0024 0.0036
Trichomonas vaginalis histone deacetylase, putative 0.0311 0.6126 0.6069
Trypanosoma cruzi histone deacetylase, putative 0.0146 0.2657 0.3245
Schistosoma mansoni histone deacetylase 4 5 0.0333 0.6594 0.9768
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0112 0.1946 0.2883
Loa Loa (eye worm) hypothetical protein 0.0039 0.0409 0.0468
Schistosoma mansoni histone deacetylase hda2 0.0341 0.675 1
Toxoplasma gondii histone deacetylase HDAC1 0.0333 0.6594 1
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0374 0.0235
Toxoplasma gondii histone deacetylase HDAC3 0.0311 0.6126 0.9271
Brugia malayi Bromodomain containing protein 0.0072 0.1105 0.1241
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0021 0.0024 0.0036
Brugia malayi histone deacetylase 3 (HD3) 0.0311 0.6126 0.7004
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0166 0.3079 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0024 0.0028
Onchocerca volvulus 0.0073 0.1125 0.1104
Loa Loa (eye worm) histone deacetylase 3 0.0311 0.6126 0.7012
Plasmodium vivax histone deacetylase 1, putative 0.0311 0.6126 0.9271
Schistosoma mansoni nuclear hormone receptor 0.0021 0.0024 0.0036
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0311 0.6126 0.6069
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.1522 0.2226
Loa Loa (eye worm) histone deacetylase 0.0333 0.6594 0.7548
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0021 0.0024 0.0036
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0374 0.0235
Loa Loa (eye worm) hypothetical protein 0.0079 0.124 0.142
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0048 0.058 0.0664
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0435 0.0296
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.5522 0.5457
Loa Loa (eye worm) hypothetical protein 0.0021 0.0024 0.0028
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0521 0.0738
Echinococcus granulosus chromobox protein 1 0.0067 0.0997 0.1446
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0079 0.124 0.1837
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0183 0.3426 0.3331
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0183 0.3426 0.3905
Loa Loa (eye worm) heterochromatin protein 1 0.0067 0.0997 0.1141
Brugia malayi Histone deacetylase family protein 0.0333 0.6594 0.7541
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0521 0.057
Brugia malayi PHD-finger family protein 0.0028 0.0173 0.0171
Loa Loa (eye worm) hypothetical protein 0.0021 0.0024 0.0028
Echinococcus multilocularis histone deacetylase 6 0.0333 0.6594 0.9767
Loa Loa (eye worm) hypothetical protein 0.0021 0.0024 0.0028
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.5522 0.5457
Loa Loa (eye worm) hypothetical protein 0.0028 0.0173 0.0198
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0.0024 0.0028
Echinococcus multilocularis histone deacetylase 7 0.0333 0.6594 0.9767
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0073 0.1125 0.1667
Loa Loa (eye worm) hypothetical protein 0.0111 0.191 0.2186
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.5522 0.5457
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0804 0.0921
Schistosoma mansoni chromobox protein 0.0067 0.0997 0.1477
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.0794 0.1144
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0337 0.0464
Brugia malayi jmjC domain containing protein 0.0036 0.0337 0.0359
Leishmania major phosphoglycerate kinase B, cytosolic 0.0166 0.3079 0.397
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0021 0.0024 0.0036
Toxoplasma gondii histone deacetylase HDAC4 0.0146 0.2657 0.3869
Schistosoma mansoni hypothetical protein 0.0028 0.0173 0.0257
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0183 0.3426 0.3331
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0061 0.0865 0.017
Chlamydia trachomatis phosphoglycerate kinase 0.0166 0.3079 0.5
Echinococcus multilocularis chromobox protein 1 0.0067 0.0997 0.1446
Schistosoma mansoni hypothetical protein 0.0046 0.0544 0.0806
Onchocerca volvulus 0.003 0.0203 0.0179
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0021 0.0024 0.0036
Echinococcus multilocularis sterol regulatory element binding protein 0.0048 0.058 0.0826
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0.0024 0.0028
Loa Loa (eye worm) hypothetical protein 0.0311 0.6126 0.7012
Brugia malayi Histone deacetylase family protein 0.0333 0.6594 0.7541
Echinococcus multilocularis histone deacetylase 3 0.0311 0.6126 0.9071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0.0024 0.0028
Schistosoma mansoni histone deacetylase hda2 0.0146 0.2657 0.3936
Loa Loa (eye worm) hypothetical protein 0.0195 0.3674 0.4206
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.5522 0.8942
Echinococcus multilocularis histone deacetylase 1 0.0311 0.6126 0.9071
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0166 0.3079 0.397
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.5522 0.8942
Echinococcus multilocularis Niemann Pick C1 protein 0.0158 0.2909 0.4289
Loa Loa (eye worm) hypothetical protein 0.0038 0.0374 0.0429
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0183 0.3426 0.3331
Echinococcus granulosus histone deacetylase 8 0.0146 0.2657 0.3914
Trypanosoma brucei histone deacetylase 4 0.0333 0.6594 1
Onchocerca volvulus 0.0183 0.3426 0.341
Trichomonas vaginalis histone deacetylase, putative 0.0311 0.6126 0.6069
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0183 0.3426 0.3331
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0337 0.0499
Brugia malayi histone deacetylase 11 0.0146 0.2657 0.3022
Echinococcus granulosus sterol regulatory element binding protein 0.0048 0.058 0.0826
Onchocerca volvulus Histone deacetylase 10 homolog 0.0146 0.2657 0.2639
Brugia malayi PHD-finger family protein 0.0024 0.0087 0.0072
Echinococcus granulosus histone deacetylase 3 0.0311 0.6126 0.9071
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0173 0.0198
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0079 0.124 0.1808
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0183 0.3426 0.3922
Schistosoma mansoni bromodomain containing protein 0.0061 0.0867 0.1284
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0062 0.0894 0.1324
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0166 0.3079 0.2979
Trypanosoma cruzi histone deacetylase 1, putative 0.0311 0.6126 0.9197
Leishmania major histone deacetylase, putative 0.0311 0.6126 0.9197
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.1522 0.2226
Loa Loa (eye worm) histone deacetylase 11 0.0146 0.2657 0.3042
Echinococcus granulosus chromobox protein 1 0.0067 0.0997 0.1446
Echinococcus multilocularis protein patched 0.0048 0.058 0.0826
Trypanosoma brucei phosphoglycerate kinase 0.0166 0.3079 0.397
Trypanosoma brucei histone deacetylase, putative 0.0333 0.6594 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1018 0.1166
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0062 0.0894 0.1122
Brugia malayi Pre-SET motif family protein 0.0062 0.0894 0.0998
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0337 0.0499
Schistosoma mansoni chromobox protein 0.0067 0.0997 0.1477
Echinococcus multilocularis chromobox protein 1 0.0067 0.0997 0.1446
Leishmania major histone deacetylase, putative 0.0333 0.6594 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0183 0.3426 0.5267
Echinococcus granulosus histone deacetylase 6 0.0341 0.675 1
Echinococcus granulosus Niemann Pick C1 protein 0.0158 0.2909 0.4289
Schistosoma mansoni retinoic acid receptor RXR 0.0021 0.0024 0.0036
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0021 0.0024 0.0036
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0061 0.0865 0.017
Loa Loa (eye worm) hypothetical protein 0.0048 0.0597 0.0683
Loa Loa (eye worm) hypothetical protein 0.003 0.0203 0.0232
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0521 0.0772
Echinococcus multilocularis expressed conserved protein 0.0104 0.1769 0.2593
Echinococcus granulosus histone deacetylase 7 0.0333 0.6594 0.9767

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 698 ng.hr/ml AUC (0 to infinity) in CD1 mouse at 5 mg/kg, iv ChEMBL. 20017493
CL (ADMET) = 7.14 L/hr/kg Clearance in CD1 mouse at 15 mg/kg, po ChEMBL. 20017493
F (ADMET) = 18.1 % Oral bioavailability in CD1 mouse at 15 mg/kg ChEMBL. 20017493
IC50 (binding) = 0.186 uM Inhibition of human HDAC extracted from human HeLa cells ChEMBL. 20017493
IC50 (functional) = 1.6 uM Antiproliferative activity against human K562 cells after 72 hrs by MTT assay ChEMBL. 20017493
T1/2 (ADMET) = 2 hr Half life in CD1 mouse at 15 mg/kg, po ChEMBL. 20017493
Vdss (ADMET) = 5.4 L/Kg Volume of distribution at steady state in CD1 mouse at 15 mg/kg, po ChEMBL. 20017493

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20017493

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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