Detailed information for compound 1921464

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.589 | Formula: C18H23N3O3S3
  • H donors: 1 H acceptors: 4 LogP: 4.04 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: SCC/C=C/COC(=O)[C@H](C(C)C)NC(=O)c1csc(n1)c1csc(n1)C
  • InChi: 1S/C18H23N3O3S3/c1-11(2)15(18(23)24-7-5-4-6-8-25)21-16(22)13-9-27-17(20-13)14-10-26-12(3)19-14/h4-5,9-11,15,25H,6-8H2,1-3H3,(H,21,22)/b5-4+/t15-/m0/s1
  • InChiKey: WXGHNRYGLKBLCX-RGDDUWESSA-N  

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 3 Starlite/ChEMBL References
Homo sapiens histone deacetylase 1 Starlite/ChEMBL References
Homo sapiens histone deacetylase 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Neospora caninum 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
Plasmodium yoelii histone deacetylase 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
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_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 3 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
Leishmania major histone deacetylase, 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
Trypanosoma brucei histone deacetylase 3 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
Trypanosoma cruzi 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
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 Histone deacetylase family, putative 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
Leishmania mexicana histone deacetylase, 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
Plasmodium knowlesi 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
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
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
Loa Loa (eye worm) hypothetical protein 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
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium yoelii hypothetical protein 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
Leishmania major histone deacetylase, putative 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
Trypanosoma brucei histone deacetylase 1 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
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 1 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
Schistosoma mansoni histone deacetylase 4 5 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
Loa Loa (eye worm) histone deacetylase 1 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
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-like 1 protein, 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
Theileria parva histone deacetylase, 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
Cryptosporidium parvum histone deacetylase HDA2/Rpd3p Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum 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 3 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
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
Babesia bovis 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
Cryptosporidium parvum RPD3/HD1 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
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 berghei histone deacetylase 1, 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
Plasmodium vivax histone deacetylase 1, 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
Schistosoma japonicum hypothetical protein 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, 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
Leishmania braziliensis histone deacetylase, 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
Trypanosoma congolense histone deacetylase 4 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
Leishmania infantum histone deacetylase, putative 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
Entamoeba histolytica histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 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 mexicana histone deacetylase, putative 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
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Giardia lamblia 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
Trichomonas vaginalis histone deacetylase, putative 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
Schistosoma japonicum Histone deacetylase 6, putative Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium hominis 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
Toxoplasma gondii histone deacetylase HDAC3 Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma mansoni histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 7 Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical protein 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
Brugia malayi Histone deacetylase family 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
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Toxoplasma gondii histone deacetylase HDAC1 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
Leishmania donovani 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
Loa Loa (eye worm) histone deacetylase 7A 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 ko:K01463 Hdac3 [EC:3.5.1.-], 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
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
Babesia bovis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum ko:K06067 histone deacetylase 1/2, 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
Trichomonas vaginalis histone deacetylase, 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 cruzi 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
Trypanosoma cruzi 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
Trypanosoma brucei gambiense 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
Schistosoma mansoni histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 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
Neospora caninum hypothetical protein Get druggable targets OG5_126742 All targets in OG5_126742
Theileria parva hypothetical protein 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, 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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus histone deacetylase 3 0.0168 0.2741 0.2741
Echinococcus multilocularis histone deacetylase 3 0.0168 0.2741 0.2741
Trypanosoma cruzi histone deacetylase, putative 0.0092 0.0848 0.3095
Plasmodium vivax histone deacetylase 1, putative 0.0168 0.2741 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0168 0.2741 1
Schistosoma mansoni histone deacetylase hda2 0.01 0.1034 0.1317
Leishmania major histone deacetylase, putative 0.0168 0.2741 1
Trypanosoma brucei histone deacetylase 1 0.0168 0.2741 1
Trypanosoma brucei histone deacetylase 3 0.0092 0.0848 0.3095
Loa Loa (eye worm) histone deacetylase 7A 0.0092 0.0848 0.0876
Toxoplasma gondii histone deacetylase HDAC3 0.0168 0.2741 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0168 0.2741 1
Echinococcus multilocularis histone deacetylase 6 0.0092 0.0848 0.0848
Trypanosoma brucei histone deacetylase 4 0.0092 0.0848 0.3095
Toxoplasma gondii histone deacetylase HDAC2 0.0168 0.2741 1
Trypanosoma cruzi histone deacetylase, putative 0.0092 0.0848 0.3095
Trichomonas vaginalis histone deacetylase, putative 0.0168 0.2741 0.5
Plasmodium falciparum histone deacetylase 1 0.0168 0.2741 1
Trichomonas vaginalis histone deacetylase, putative 0.0168 0.2741 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0459 1 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.2741 0.283
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0168 0.2741 0.5
Brugia malayi histone deacetylase 3 (HD3) 0.0168 0.2741 0.2741
Echinococcus granulosus histone deacetylase 7 0.0092 0.0848 0.0848
Trichomonas vaginalis histone deacetylase, putative 0.0168 0.2741 0.5
Loa Loa (eye worm) histone deacetylase 0.0092 0.0848 0.0876
Loa Loa (eye worm) histone deacetylase 1 0.0168 0.2741 0.283
Loa Loa (eye worm) hypothetical protein 0.0447 0.9686 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0459 1 1
Entamoeba histolytica histone deacetylase, putative 0.0168 0.2741 0.5
Trypanosoma brucei histone deacetylase, putative 0.0092 0.0848 0.3095
Echinococcus granulosus histone deacetylase 0.0092 0.0848 0.0848
Echinococcus multilocularis histone deacetylase 6 0.0092 0.0848 0.0848
Brugia malayi hypothetical protein 0.0361 0.7539 0.7539
Echinococcus granulosus histone deacetylase 6 0.0092 0.0848 0.0848
Echinococcus multilocularis histone deacetylase 7 0.0092 0.0848 0.0848
Schistosoma mansoni histone deacetylase 4 5 0.0092 0.0848 0.108
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0168 0.2741 0.5
Echinococcus granulosus histone deacetylase 6 0.01 0.1034 0.1034
Loa Loa (eye worm) histone deacetylase 3 0.0168 0.2741 0.283
Schistosoma mansoni hypothetical protein 0.0373 0.7853 1
Brugia malayi Histone deacetylase family protein 0.0092 0.0848 0.0848
Trichomonas vaginalis histone deacetylase, putative 0.0168 0.2741 0.5
Echinococcus multilocularis histone deacetylase 1 0.0168 0.2741 0.2741
Brugia malayi Histone deacetylase 1 0.0168 0.2741 0.2741
Onchocerca volvulus 0.0361 0.7539 1
Echinococcus multilocularis jun protein 0.0459 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0168 0.2741 0.5
Plasmodium vivax histone deacetylase 2, putative 0.0092 0.0848 0.3095
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0168 0.2741 0.5
Brugia malayi Histone deacetylase family protein 0.0092 0.0848 0.0848
Schistosoma mansoni jun-related protein 0.0373 0.7853 1
Giardia lamblia Histone deacetylase 0.0168 0.2741 0.5
Schistosoma mansoni histone deacetylase 0.0168 0.2741 0.349
Trichomonas vaginalis histone deacetylase, putative 0.0168 0.2741 0.5
Leishmania major histone deacetylase, putative 0.0168 0.2741 1
Toxoplasma gondii histone deacetylase HDAC1 0.0092 0.0848 0.3095
Plasmodium vivax histone deacetylase, putative 0.0092 0.0848 0.3095
Echinococcus granulosus histone deacetylase 1 0.0168 0.2741 0.2741
Schistosoma mansoni histone deacetylase 0.0168 0.2741 0.349
Trypanosoma cruzi histone deacetylase, putative 0.0092 0.0848 0.3095
Echinococcus granulosus histone deacetylase 6 0.0092 0.0848 0.0848
Schistosoma mansoni histone deacetylase 4 5 0.0092 0.0848 0.108
Brugia malayi histone deacetylase 1 (HD1) 0.0168 0.2741 0.2741
Echinococcus multilocularis histone deacetylase 6 0.01 0.1034 0.1034
Echinococcus multilocularis histone deacetylase 0.0092 0.0848 0.0848
Echinococcus granulosus jun protein 0.0459 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 106 nM Enzyme Assay BINDINGDB. No reference
IC50 (binding) = 117 nM Enzyme Assay BINDINGDB. No reference
IC50 (binding) = 4324 nM Enzyme Assay BINDINGDB. No reference
IC50 (binding) = 0.11 uM Inhibition of recombinant human HDAC3 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay ChEMBL. 24944733
IC50 (binding) = 0.12 uM Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay ChEMBL. 24944733
IC50 (binding) = 4.32 uM Inhibition of recombinant human HDAC6 using Boc-Lys(epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay ChEMBL. 24944733

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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