Detailed information for compound 1729788

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 556.03 | Formula: C27H26ClN3O6S
  • H donors: 4 H acceptors: 4 LogP: 4.52 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)/C=C/c1ccc(c(c1)OC)OC[C@@H](NS(=O)(=O)c1ccc(cc1)Cl)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C27H26ClN3O6S/c1-36-26-14-18(7-13-27(32)30-33)6-12-25(26)37-17-21(15-19-16-29-24-5-3-2-4-23(19)24)31-38(34,35)22-10-8-20(28)9-11-22/h2-14,16,21,29,31,33H,15,17H2,1H3,(H,30,32)/b13-7+/t21-/m0/s1
  • InChiKey: HYUYWWZADMFESW-RZBOESAMSA-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 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis histone deacetylase 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 mansoni histone deacetylase 4 5 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 mansoni histone deacetylase hda2 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
Plasmodium yoelii Histone deacetylase family, 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
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) histone deacetylase 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
Loa Loa (eye worm) 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
Plasmodium falciparum histone deacetylase, putative 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
Plasmodium knowlesi histone deacetylase 2, 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
Leishmania infantum histone deacetylase, 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
Candida albicans strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis histone deacetylase, putative 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
Echinococcus granulosus 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
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium berghei histone deacetylase 2, 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 granulosus histone deacetylase 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
Schistosoma japonicum Histone deacetylase 6, 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
Echinococcus granulosus histone deacetylase 6 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 multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium berghei 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
Leishmania major histone deacetylase, 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
Theileria parva 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
Leishmania mexicana histone deacetylase, 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
Trypanosoma congolense histone deacetylase 4 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
Trypanosoma brucei gambiense 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
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 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
Plasmodium vivax histone deacetylase 2, 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
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Babesia bovis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei 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
Schistosoma japonicum IPR000286,Histone deacetylase superfamily;IPR013838,Beta tubulin, autoregulation binding site,domain-containing 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 granulosus histone deacetylase 6 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
Plasmodium knowlesi 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
Trypanosoma congolense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni histone deacetylase 4 5 0.0051 0.8168 0.9473
Echinococcus multilocularis tubulin subunit TubB 0.0052 0.8623 1
Echinococcus multilocularis histone deacetylase 6 0.0051 0.8168 0.9473
Trichomonas vaginalis tubulin beta chain, putative 0.0052 0.8623 1
Schistosoma mansoni alpha tubulin 0.0052 0.8623 1
Trichomonas vaginalis tubulin beta chain, putative 0.0052 0.8623 1
Echinococcus multilocularis histone deacetylase 7 0.0051 0.8168 0.9473
Echinococcus granulosus histone deacetylase 0.0051 0.8168 0.9473
Trypanosoma cruzi alpha tubulin, putative 0.0052 0.8623 1
Leishmania major histone deacetylase, putative 0.0051 0.8168 0.9473
Loa Loa (eye worm) tubulin alpha 2 0.004 0.4259 0.4259
Echinococcus multilocularis Tubulin alpha 1 chain 0.0052 0.8623 1
Loa Loa (eye worm) tubulin alpha chain 0.0052 0.8623 0.8623
Leishmania major alpha tubulin 0.0052 0.8623 1
Echinococcus granulosus histone deacetylase 6 0.0051 0.8168 0.9473
Echinococcus granulosus Tubulin alpha 1 chain 0.0052 0.8623 1
Echinococcus multilocularis histone deacetylase 6 0.0051 0.8168 0.9473
Trypanosoma brucei histone deacetylase 3 0.0051 0.8168 0.9473
Entamoeba histolytica tubulin alpha chain, putative 0.0052 0.8623 1
Loa Loa (eye worm) hypothetical protein 0.004 0.4259 0.4259
Schistosoma mansoni tubulin subunit alpha 0.0052 0.8623 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.2936 0.2936
Loa Loa (eye worm) alpha-tubulin isotype 2 0.004 0.4259 0.4259
Echinococcus granulosus peroxisome assembly protein 26 0.0052 0.8623 1
Loa Loa (eye worm) histone deacetylase 7A 0.0051 0.8168 0.8168
Brugia malayi Tubulin alpha-2 chain 0.0052 0.8623 0.8623
Trypanosoma brucei histone deacetylase 4 0.0051 0.8168 0.9473
Echinococcus granulosus tubulin alpha chain 0.0052 0.8623 1
Plasmodium falciparum alpha tubulin 1 0.0052 0.8623 1
Leishmania major alpha tubulin 0.0052 0.8623 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.3656 0.3656
Trichomonas vaginalis tubulin beta chain, putative 0.0052 0.8623 1
Echinococcus granulosus histone deacetylase 7 0.0051 0.8168 0.9473
Echinococcus multilocularis histone deacetylase 6 0.0051 0.8168 0.9473
Echinococcus multilocularis hypothetical protein 0.0052 0.8623 1
Loa Loa (eye worm) histone deacetylase 0.0051 0.8168 0.8168
Echinococcus multilocularis tubulin alpha chain 0.0052 0.8623 1
Echinococcus granulosus tubulin alpha 3 chain 0.0052 0.8623 1
Leishmania major histone deacetylase, putative 0.0051 0.8168 0.9473
Echinococcus multilocularis tubulin alpha 1C chain 0.0052 0.8623 1
Giardia lamblia Alpha-tubulin 0.0052 0.8623 1
Echinococcus granulosus tubulin alpha 3 chain 0.0052 0.8623 1
Trichomonas vaginalis tubulin beta chain, putative 0.0052 0.8623 1
Brugia malayi Histone deacetylase family protein 0.0051 0.8168 0.8168
Leishmania major alpha tubulin 0.0052 0.8623 1
Brugia malayi Histone deacetylase family protein 0.0051 0.8168 0.8168
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.8168 0.9473
Brugia malayi Tubulin alpha-2 chain 0.0052 0.8623 0.8623
Plasmodium falciparum histone deacetylase 2 0.0051 0.8168 0.9473
Echinococcus granulosus alpha tubulin 0.0052 0.8623 1
Brugia malayi Tubulin alpha chain 0.0052 0.8623 0.8623
Trypanosoma brucei alpha tubulin 0.0052 0.8623 1
Schistosoma mansoni alpha tubulin 0.0052 0.8623 1
Trichomonas vaginalis tubulin beta chain, putative 0.0052 0.8623 1
Echinococcus granulosus Tubulin alpha 1 chain 0.0052 0.8623 1
Schistosoma mansoni histone deacetylase 4 5 0.0051 0.8168 0.9473
Echinococcus multilocularis tubulin alpha chain 0.0052 0.8623 1
Echinococcus multilocularis tubulin alpha chain 0.0052 0.8623 1
Trichomonas vaginalis tubulin beta chain, putative 0.0052 0.8623 1
Echinococcus granulosus tubulin subunit TubB 0.0052 0.8623 1
Loa Loa (eye worm) tubulin alpha 2 0.004 0.4259 0.4259
Loa Loa (eye worm) hypothetical protein 0.0051 0.8168 0.8168
Echinococcus multilocularis Tubulin alpha 1 chain 0.0052 0.8623 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0052 0.8623 1
Leishmania major alpha tubulin 0.0052 0.8623 1
Schistosoma mansoni histone deacetylase hda2 0.0051 0.8168 0.9473
Plasmodium vivax histone deacetylase, putative 0.0051 0.8168 0.9473
Echinococcus multilocularis peroxisome assembly protein 26 0.0052 0.8623 1
Loa Loa (eye worm) tubulin alpha-3 chain 0.0036 0.2936 0.2936
Brugia malayi alpha-tubulin 0.0052 0.8623 0.8623
Leishmania major alpha tubulin 0.0052 0.8623 1
Leishmania major alpha tubulin 0.0052 0.8623 1
Echinococcus multilocularis tubulin alpha 1C chain 0.0052 0.8623 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.8623 0.8623
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0052 0.8623 1
Loa Loa (eye worm) alpha-tubulin 0.0052 0.8623 0.8623
Echinococcus granulosus tubulin alpha chain 0.0052 0.8623 1
Toxoplasma gondii alpha tubulin TUBA1 0.0052 0.8623 1
Leishmania major alpha tubulin 0.0052 0.8623 1
Trypanosoma brucei alpha tubulin 0.0052 0.8623 1
Trypanosoma brucei alpha tubulin 0.0052 0.8623 1
Brugia malayi tubulin alpha-2 chain 0.0052 0.8623 0.8623
Schistosoma mansoni tubulin subunit alpha 0.0052 0.8623 1
Echinococcus granulosus tubulin alpha chain 0.0052 0.8623 1
Echinococcus granulosus tubulin alpha chain 0.0052 0.8623 1
Giardia lamblia Alpha-tubulin 0.0052 0.8623 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.8168 0.8168
Trypanosoma brucei alpha tubulin 0.0052 0.8623 1
Plasmodium falciparum alpha tubulin 2 0.0052 0.8623 1
Echinococcus multilocularis Tubulin alpha 1 chain 0.0052 0.8623 1
Echinococcus granulosus tubulin alpha 1C chain 0.0052 0.8623 1
Brugia malayi tubulin alpha chain - mouse 0.0052 0.8623 0.8623
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.8168 0.9473
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0036 0.2936 0.3406
Schistosoma mansoni tubulin subunit alpha 0.0052 0.8623 1
Echinococcus multilocularis tubulin alpha chain 0.0052 0.8623 1
Echinococcus granulosus histone deacetylase 6 0.0051 0.8168 0.9473
Loa Loa (eye worm) tubulin alpha chain 0.0052 0.8623 0.8623
Schistosoma mansoni alpha tubulin 0.0052 0.8623 1
Echinococcus multilocularis tubulin alpha chain 0.0052 0.8623 1
Leishmania major alpha tubulin 0.0052 0.8623 1
Plasmodium falciparum histone deacetylase, putative 0.0051 0.8168 0.9473
Echinococcus multilocularis tubulin alpha 3 chain 0.0052 0.8623 1
Echinococcus granulosus tubulin alpha 1C chain 0.0052 0.8623 1
Entamoeba histolytica tubulin alpha-1 chain 0.0052 0.8623 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.3656 0.3656
Leishmania major alpha tubulin 0.0052 0.8623 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.0052 0.8623 1
Loa Loa (eye worm) alpha-tubulin 0.0052 0.8623 0.8623
Schistosoma mansoni hypothetical protein 0.0038 0.3656 0.424
Toxoplasma gondii histone deacetylase HDAC1 0.0051 0.8168 0.9473
Echinococcus multilocularis tubulin alpha 3 chain 0.0052 0.8623 1
Leishmania major alpha tubulin 0.0052 0.8623 1
Plasmodium vivax tubulin alpha chain, putative 0.0052 0.8623 1
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.8168 0.9473
Echinococcus multilocularis histone deacetylase 0.0051 0.8168 0.9473
Echinococcus granulosus Tubulin alpha 1 chain 0.0052 0.8623 1
Echinococcus granulosus tubulin alpha chain 0.0052 0.8623 1
Leishmania major alpha tubulin 0.0052 0.8623 1
Plasmodium vivax tubulin alpha chain, putative 0.0052 0.8623 1
Plasmodium vivax histone deacetylase 2, putative 0.0051 0.8168 0.9473
Leishmania major alpha tubulin 0.0052 0.8623 1
Loa Loa (eye worm) tubulin alpha-2 chain 0.0052 0.8623 0.8623
Toxoplasma gondii alpha-tubulin I, putative 0.0052 0.8623 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.004 0.4259 0.494
Echinococcus granulosus histone deacetylase 6 0.0051 0.8168 0.9473
Trypanosoma brucei histone deacetylase, putative 0.0051 0.8168 0.9473

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.47 uM Inhibition of HDAC in human HeLa cell nuclear extract using Boc-Lys(acetyl)-AMC as substrate preincubated with enzyme for 5 mins prior to substrate addition measured after 30 mins by fluorescence assay ChEMBL. 23493449

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.