Detailed information for compound 219398

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.379 | Formula: C18H22N2O3
  • H donors: 1 H acceptors: 3 LogP: 3.22 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)C(=O)CCCCCCc1cnc(o1)c1ccccc1
  • InChi: 1S/C18H22N2O3/c1-19-17(22)16(21)12-8-3-2-7-11-15-13-20-18(23-15)14-9-5-4-6-10-14/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3,(H,19,22)
  • InChiKey: VIFMYRGSAIOZRD-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani 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
Trypanosoma brucei histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium yoelii histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
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
Cryptosporidium hominis histone deacetylase 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
Loa Loa (eye worm) hypothetical protein 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 granulosus histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
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
Leishmania mexicana 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 mansoni histone deacetylase 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
Loa Loa (eye worm) histone deacetylase 1 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
Plasmodium knowlesi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium berghei histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum hypothetical protein 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
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
Cryptosporidium parvum RPD3/HD1 histone deacetylase 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 1 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
Leishmania infantum 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
Leishmania mexicana histone deacetylase, 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
Trichomonas vaginalis histone deacetylase, 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
Toxoplasma gondii histone deacetylase HDAC3 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 mansoni histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 3 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania donovani 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
Entamoeba histolytica histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Toxoplasma gondii histone deacetylase HDAC2 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
Trypanosoma cruzi histone deacetylase 1, 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
Brugia malayi histone deacetylase 3 (HD3) 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
Schistosoma japonicum ko:K06067 histone deacetylase 1/2, 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

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
Plasmodium vivax histone deacetylase 1, putative 0.0077 0.052 1
Brugia malayi histone deacetylase 3 (HD3) 0.0077 0.052 0.052
Loa Loa (eye worm) animal heme peroxidase 0.1079 1 1
Plasmodium falciparum histone deacetylase 1 0.0077 0.052 1
Echinococcus multilocularis peroxidasin 0.1079 1 1
Onchocerca volvulus Peroxidasin homolog 0.1079 1 1
Brugia malayi Animal haem peroxidase family protein 0.1079 1 1
Entamoeba histolytica histone deacetylase, putative 0.0077 0.052 0.5
Onchocerca volvulus Peroxidasin homolog 0.1079 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.052 0.5
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.1079 1 1
Onchocerca volvulus 0.1079 1 1
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Onchocerca volvulus 0.1079 1 1
Giardia lamblia Histone deacetylase 0.0077 0.052 0.5
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Brugia malayi Animal haem peroxidase family protein 0.1079 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.052 0.5
Echinococcus multilocularis histone deacetylase 3 0.0077 0.052 0.052
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.052 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.052 0.5
Brugia malayi Animal haem peroxidase family protein 0.1079 1 1
Brugia malayi Animal haem peroxidase family protein 0.1079 1 1
Leishmania major histone deacetylase, putative 0.0077 0.052 1
Loa Loa (eye worm) animal heme peroxidase 0.1079 1 1
Loa Loa (eye worm) animal heme peroxidase 0.1079 1 1
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Brugia malayi Peroxidasin 0.1079 1 1
Echinococcus granulosus histone deacetylase 1 0.0077 0.052 0.052
Brugia malayi Animal haem peroxidase family protein 0.1079 1 1
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Schistosoma mansoni histone deacetylase 0.0077 0.052 0.052
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0077 0.052 0.052
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.052 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.052 0.5
Toxoplasma gondii histone deacetylase HDAC3 0.0077 0.052 1
Onchocerca volvulus Dual oxidase homolog 0.1079 1 1
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Onchocerca volvulus Peroxidase homolog 0.1079 1 1
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Loa Loa (eye worm) animal heme peroxidase 0.1079 1 1
Echinococcus multilocularis histone deacetylase 1 0.0077 0.052 0.052
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Schistosoma mansoni histone deacetylase 0.0077 0.052 0.052
Loa Loa (eye worm) histone deacetylase 3 0.0077 0.052 0.052
Schistosoma mansoni peroxidasin 0.1079 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.0077 0.052 1
Trypanosoma brucei histone deacetylase 1 0.0077 0.052 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.052 0.052
Loa Loa (eye worm) blistered cuticle protein 3 0.1079 1 1
Onchocerca volvulus 0.1079 1 1
Onchocerca volvulus Peroxidase homolog 0.1079 1 1
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.052 0.5
Brugia malayi Histone deacetylase 1 0.0077 0.052 0.052
Schistosoma mansoni peroxidasin 0.1079 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0077 0.052 1
Brugia malayi Blistered cuticle protein 3 0.1079 1 1
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0077 0.052 1
Echinococcus granulosus peroxidasin 0.1079 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.052 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.052 0.5
Leishmania major histone deacetylase, putative 0.0077 0.052 1
Brugia malayi histone deacetylase 1 (HD1) 0.0077 0.052 0.052
Loa Loa (eye worm) hypothetical protein 0.1079 1 1
Echinococcus granulosus histone deacetylase 3 0.0077 0.052 0.052

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21 nM Inhibitory activity against histone deacetylase (HDAC1 and HDAC2) isolated from K562 erythroleukemia cells ChEMBL. 14552787
IC50 (binding) = 21 nM Inhibitory activity against histone deacetylase (HDAC1 and HDAC2) isolated from K562 erythroleukemia cells ChEMBL. 14552787

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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