Detailed information for compound 2000810

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.448 | Formula: C20H19N3O3S
  • H donors: 4 H acceptors: 3 LogP: 0.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CNCc1ccc(cc1)C(=O)Nc1cc(ccc1N)c1cscc1
  • InChi: 1S/C20H19N3O3S/c21-17-6-5-15(16-7-8-27-12-16)9-18(17)23-20(26)14-3-1-13(2-4-14)10-22-11-19(24)25/h1-9,12,22H,10-11,21H2,(H,23,26)(H,24,25)
  • InChiKey: CHZSBVHZHZBOAS-UHFFFAOYSA-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 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
Echinococcus multilocularis 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
Loa Loa (eye worm) histone deacetylase 3 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
Cryptosporidium parvum RPD3/HD1 histone deacetylase 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
Echinococcus granulosus histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma mansoni histone deacetylase 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
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
Trypanosoma brucei gambiense histone deacetylase 1,histone deacetylase-like 1 protein, 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
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
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 3 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
Loa Loa (eye worm) histone deacetylase 1 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
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:K06067 histone deacetylase 1/2, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium falciparum 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 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
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
Brugia malayi histone deacetylase 3 (HD3) 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 brucei histone deacetylase 1 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
Leishmania infantum histone deacetylase, 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
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
Babesia bovis histone deacetylase 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
Giardia lamblia Histone deacetylase 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
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 braziliensis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Entamoeba histolytica histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Toxoplasma gondii histone deacetylase HDAC2 Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium hominis histone deacetylase 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
Toxoplasma gondii histone deacetylase HDAC3 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 ko:K01463 Hdac3 [EC:3.5.1.-], 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
Trypanosoma congolense histone deacetylase-like 1 protein, 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
Cryptosporidium hominis histone deacetylase 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 histone deacetylase, putative 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
Plasmodium yoelii histone deacetylase 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

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
Echinococcus multilocularis histone deacetylase 0.0022 0.1563 0.1563
Entamoeba histolytica histone deacetylase, putative 0.0077 1 0.5
Leishmania major histone deacetylase, putative 0.0077 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.031 0.031
Loa Loa (eye worm) hypothetical protein 0.003 0.2748 0.2748
Loa Loa (eye worm) histone deacetylase 3 0.0077 1 1
Brugia malayi Histone deacetylase 1 0.0077 1 1
Schistosoma mansoni lamin 0.003 0.2748 0.2748
Leishmania major histone deacetylase, putative 0.0077 1 1
Echinococcus granulosus histone deacetylase 6 0.0022 0.1563 0.1563
Echinococcus multilocularis histone deacetylase 7 0.0022 0.1563 0.1563
Loa Loa (eye worm) histone deacetylase 1 0.0077 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.0077 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.0077 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0077 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0041 0.4423 0.4423
Trichomonas vaginalis histone deacetylase, putative 0.0077 1 1
Onchocerca volvulus 0.003 0.2748 1
Trichomonas vaginalis histone deacetylase, putative 0.0077 1 1
Schistosoma mansoni histone deacetylase hda2 0.0022 0.1563 0.1563
Echinococcus granulosus intermediate filament protein 0.003 0.2748 0.2748
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0393 0.0393
Loa Loa (eye worm) histone deacetylase 7A 0.0022 0.1563 0.1563
Plasmodium vivax histone deacetylase 1, putative 0.0077 1 1
Plasmodium falciparum histone deacetylase 1 0.0077 1 1
Echinococcus multilocularis musashi 0.003 0.2748 0.2748
Loa Loa (eye worm) intermediate filament protein 0.003 0.2748 0.2748
Echinococcus multilocularis histone deacetylase 6 0.0022 0.1563 0.1563
Loa Loa (eye worm) hypothetical protein 0.0014 0.031 0.031
Echinococcus multilocularis histone deacetylase 6 0.0022 0.1563 0.1563
Echinococcus multilocularis lamin 0.003 0.2748 0.2748
Loa Loa (eye worm) hypothetical protein 0.0035 0.36 0.36
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0077 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.2665 0.2665
Trichomonas vaginalis histone deacetylase, putative 0.0077 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 1 1
Loa Loa (eye worm) hypothetical protein 0.0077 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0077 1 1
Toxoplasma gondii histone deacetylase HDAC3 0.0077 1 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0022 0.1563 0.1563
Echinococcus multilocularis histone deacetylase 8 0.0022 0.1563 0.1563
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0041 0.4423 0.4423
Schistosoma mansoni lamin 0.003 0.2748 0.2748
Schistosoma mansoni histone deacetylase 4 5 0.0022 0.1563 0.1563
Onchocerca volvulus 0.003 0.2748 1
Echinococcus granulosus lamin 0.003 0.2748 0.2748
Loa Loa (eye worm) hypothetical protein 0.0014 0.0393 0.0393
Echinococcus granulosus lamin dm0 0.003 0.2748 0.2748
Trichomonas vaginalis histone deacetylase, putative 0.0077 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0077 1 1
Brugia malayi histone deacetylase 11 0.0022 0.1563 0.1563
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0635 0.0635
Trypanosoma brucei histone deacetylase 1 0.0077 1 1
Schistosoma mansoni histone deacetylase 0.0077 1 1
Echinococcus multilocularis lamin dm0 0.003 0.2748 0.2748
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0393 0.0393
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.2748 0.2748
Giardia lamblia Histone deacetylase 0.0077 1 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.2748 0.2748
Echinococcus granulosus histone deacetylase 6 0.0022 0.1563 0.1563
Echinococcus granulosus histone deacetylase 7 0.0022 0.1563 0.1563
Schistosoma mansoni intermediate filament proteins 0.003 0.2748 0.2748
Echinococcus granulosus histone deacetylase 1 0.0077 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0022 0.1563 0.1563
Brugia malayi Histone deacetylase family protein 0.0022 0.1563 0.1563
Brugia malayi intermediate filament protein 0.003 0.2748 0.2748
Brugia malayi Histone deacetylase family protein 0.0022 0.1563 0.1563
Echinococcus granulosus histone deacetylase 3 0.0077 1 1
Schistosoma mansoni histone deacetylase hda2 0.0022 0.1563 0.1563
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0041 0.4423 0.4423
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.4995 0.4995
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0635 0.0635
Echinococcus multilocularis histone deacetylase 3 0.0077 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.4995 0.4995
Loa Loa (eye worm) histone deacetylase 11 0.0022 0.1563 0.1563
Echinococcus granulosus histone deacetylase 8 0.0022 0.1563 0.1563
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0041 0.4423 0.4423
Echinococcus granulosus histone deacetylase 6 0.0022 0.1563 0.1563
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 1 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.1563 0.1563
Echinococcus granulosus histone deacetylase 0.0022 0.1563 0.1563
Echinococcus multilocularis histone deacetylase 1 0.0077 1 1
Schistosoma mansoni histone deacetylase 0.0077 1 1
Loa Loa (eye worm) histone deacetylase 0.0022 0.1563 0.1563
Echinococcus multilocularis histone deacetylase 6 0.0022 0.1563 0.1563

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 42 nM BindingDB_Patents: Flag Assay. Novel compounds were tested for their ability to inhibit histone deacetylase, subtype 1 (HDAC1) using an in vitro deacetylation assay. The enzyme source for this assay was an epitope-tagged human HDAC1 complex immuno-purified from stably expressing mammalian cells. The substrate consisted of a commercial product containing an acetylated lysine side chain (BIOMOL Research Laboratories, Inc., Plymouth Meeting, Pa.). Upon deacetylation of the substrate by incubation with the purified HDAC1 complex, a fluorophore is produced that is directly proportional to the level of deacetylation. Using a substrate concentration at the Km for the enzyme preparation, the deacetylation assay was performed in the presence of increasing concentrations of novel compounds to semi-quantitatively determine the concentration of compound required for 50% inhibition (IC50) of the deacetylation reaction. ChEMBL. No reference

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

No literature references available for this target.

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