Detailed information for compound 376017

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.438 | Formula: C19H19N3O2S
  • H donors: 3 H acceptors: 3 LogP: 2.68 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)c1ccc(s1)c1ccc(cn1)CNCCc1ccccc1
  • InChi: 1S/C19H19N3O2S/c23-19(22-24)18-9-8-17(25-18)16-7-6-15(13-21-16)12-20-11-10-14-4-2-1-3-5-14/h1-9,13,20,24H,10-12H2,(H,22,23)
  • InChiKey: VEZBAVITAWDRDG-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
Plasmodium yoelii histone deacetylase 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
Schistosoma japonicum ko:K06067 histone deacetylase 1/2, 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
Loa Loa (eye worm) 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
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
Cryptosporidium parvum RPD3/HD1 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
Toxoplasma gondii histone deacetylase HDAC2 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 brucei gambiense histone deacetylase 1,histone deacetylase-like 1 protein, 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
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
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
Trypanosoma congolense histone deacetylase-like 1 protein, 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 cruzi histone deacetylase 1, 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
Trypanosoma brucei 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
Entamoeba histolytica histone deacetylase, putative 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
Echinococcus granulosus 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
Leishmania donovani 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
Plasmodium berghei histone deacetylase 1, 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
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
Leishmania major 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
Leishmania infantum histone deacetylase, putative 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
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
Trichomonas vaginalis 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
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
Brugia malayi histone deacetylase 1 (HD1) 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 multilocularis histone deacetylase 3 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
Plasmodium vivax 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
Babesia bovis histone deacetylase 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
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
Cryptosporidium parvum histone deacetylase HDA2/Rpd3p Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium hominis histone deacetylase 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 granulosus receptor type tyrosine protein phosphatase 0.0063 0.014 0.014
Schistosoma mansoni nephrin 0.0063 0.014 0.6939
Echinococcus granulosus anosmin 1 0.0034 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0063 0.014 0.394
Brugia malayi histone deacetylase 3 (HD3) 0.0077 0.0202 0.5908
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0034 0.0016 0.0016
Brugia malayi Immunoglobulin I-set domain containing protein 0.0063 0.014 0.394
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0034 0.0016 0.0016
Echinococcus granulosus anosmin 1 0.0034 0.0016 0.0016
Brugia malayi Immunoglobulin I-set domain containing protein 0.0063 0.014 0.394
Toxoplasma gondii histone deacetylase HDAC2 0.0077 0.0202 0.5
Echinococcus multilocularis histone deacetylase 3 0.0077 0.0202 0.0202
Onchocerca volvulus 0.0065 0.015 0.4246
Schistosoma mansoni cell adhesion molecule 0.0034 0.0016 0.0812
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0063 0.014 0.014
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0063 0.014 0.394
Echinococcus multilocularis roundabout 2 0.0063 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0035 0.002 0.0104
Brugia malayi histone deacetylase 1 (HD1) 0.0077 0.0202 0.5908
Schistosoma mansoni serine/threonine protein kinase 0.0065 0.015 0.7415
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0034 0.0016 0.0812
Onchocerca volvulus 0.0063 0.014 0.394
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.0202 0.5
Echinococcus granulosus serine:threonine protein kinase 0.2325 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.0202 0.5
Plasmodium falciparum histone deacetylase 1 0.0077 0.0202 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0063 0.014 0.394
Brugia malayi Immunoglobulin I-set domain containing protein 0.0063 0.014 0.394
Brugia malayi hypothetical protein 0.0106 0.033 1
Schistosoma mansoni myosin-binding protein-related 0.0063 0.014 0.6939
Echinococcus multilocularis usherin 0.0034 0.0016 0.0016
Echinococcus multilocularis Fibronectin type III domain containing protein 0.0034 0.0016 0.0016
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0034 0.0016 0.0016
Echinococcus granulosus EG95 0.0034 0.0016 0.0016
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0034 0.0016 0.0016
Echinococcus granulosus fibronectin type III domain-containing protein 0.0034 0.0016 0.0016
Echinococcus multilocularis anosmin 1 0.0034 0.0016 0.0016
Schistosoma mansoni neuroglian 0.0063 0.014 0.6939
Echinococcus granulosus neuroglian 0.0063 0.014 0.014
Echinococcus granulosus roundabout 2 0.0063 0.014 0.014
Echinococcus granulosus contactin 0.0063 0.014 0.014
Echinococcus multilocularis Phosphotidylinositol phosphatase PTPRQ 0.0034 0.0016 0.0016
Schistosoma mansoni histone deacetylase 0.0077 0.0202 1
Schistosoma mansoni protein tyrosine phosphatase 0.0034 0.0016 0.0812
Loa Loa (eye worm) CAMK protein kinase 0.0065 0.015 0.4246
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0034 0.0016 0.0016
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.0202 0.5
Schistosoma mansoni factor for adipocyte differentiation 0.0034 0.0016 0.0812
Echinococcus multilocularis titin 0.0034 0.0016 0.0016
Schistosoma mansoni cell adhesion molecule 0.0063 0.014 0.6939
Schistosoma mansoni cell adhesion molecule 0.0063 0.014 0.6939
Schistosoma mansoni titin 0.0065 0.015 0.7415
Schistosoma mansoni hemicentin 0.0063 0.014 0.6939
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.0202 0.5
Schistosoma mansoni ephrin receptor 0.0034 0.0016 0.0812
Schistosoma mansoni cell adhesion molecule 0.0063 0.014 0.6939
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.0202 0.5
Echinococcus multilocularis anosmin 1 0.0034 0.0016 0.0016
Echinococcus multilocularis transfer RNA-Phe 0.0063 0.014 0.014
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0063 0.014 0.014
Echinococcus multilocularis neuroglian 0.0063 0.014 0.014
Brugia malayi Immunoglobulin I-set domain containing protein 0.0063 0.014 0.394
Echinococcus granulosus Fibronectin type III domain containing protein 0.0034 0.0016 0.0016
Giardia lamblia Histone deacetylase 0.0077 0.0202 0.5
Echinococcus granulosus roundabout 2 0.0063 0.014 0.014
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.0202 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.014 0.394
Entamoeba histolytica histone deacetylase, putative 0.0077 0.0202 0.5
Echinococcus granulosus G1Y162 protein 0.0034 0.0016 0.0016
Echinococcus multilocularis serine:threonine protein kinase 0.2325 1 1
Schistosoma mansoni nephrin 0.0063 0.014 0.6939
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0063 0.014 0.014
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0035 0.002 0.0104
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0063 0.014 0.014
Brugia malayi Histone deacetylase 1 0.0077 0.0202 0.5908
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0034 0.0016 0.0016
Echinococcus granulosus usherin 0.0034 0.0016 0.0016
Echinococcus multilocularis roundabout 2 0.0063 0.014 0.014
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0065 0.015 0.4246
Schistosoma mansoni hypothetical protein 0.0034 0.0016 0.0812
Trypanosoma brucei histone deacetylase 1 0.0077 0.0202 1
Schistosoma mansoni histone deacetylase 0.0077 0.0202 1
Schistosoma mansoni titin 0.0034 0.0016 0.0812
Echinococcus multilocularis Fibronectin, type III 0.0034 0.0016 0.0016
Schistosoma mansoni hypothetical protein 0.0063 0.014 0.6939
Echinococcus granulosus Netrin receptor DCC 0.0034 0.0016 0.0016
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0035 0.002 0.0104
Brugia malayi Immunoglobulin I-set domain containing protein 0.0065 0.015 0.4246
Echinococcus granulosus histone deacetylase 1 0.0077 0.0202 0.0202
Schistosoma mansoni factor for adipocyte differentiation 0.0034 0.0016 0.0812
Echinococcus multilocularis roundabout 2 0.0063 0.014 0.014
Brugia malayi Immunoglobulin I-set domain containing protein 0.0063 0.014 0.394
Echinococcus granulosus nephrin 0.0063 0.014 0.014
Schistosoma mansoni cell adhesion molecule 0.0063 0.014 0.6939
Toxoplasma gondii histone deacetylase HDAC3 0.0077 0.0202 0.5
Loa Loa (eye worm) histone deacetylase 1 0.0077 0.0202 0.5908
Brugia malayi Immunoglobulin I-set domain containing protein 0.0063 0.014 0.394
Loa Loa (eye worm) hypothetical protein 0.0063 0.014 0.394
Loa Loa (eye worm) projectin 0.0063 0.014 0.394
Trypanosoma cruzi histone deacetylase 1, putative 0.0077 0.0202 1
Schistosoma mansoni tripartite motif protein trim9 0.0034 0.0016 0.0812
Echinococcus granulosus titin 0.0065 0.015 0.015
Trypanosoma cruzi histone deacetylase 1, putative 0.0077 0.0202 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0063 0.014 0.394
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0063 0.014 0.394
Brugia malayi Immunoglobulin I-set domain containing protein 0.0063 0.014 0.394
Schistosoma mansoni factor for adipocyte differentiation 0.0034 0.0016 0.0812
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0063 0.014 0.014
Loa Loa (eye worm) histone deacetylase 3 0.0077 0.0202 0.5908
Echinococcus granulosus cell adhesion molecule 0.0034 0.0016 0.0016
Schistosoma mansoni titin 0.0063 0.014 0.6939
Echinococcus multilocularis anosmin 1 0.0034 0.0016 0.0016
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.0202 0.5
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0065 0.015 0.4246
Plasmodium vivax histone deacetylase 1, putative 0.0077 0.0202 0.5
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0063 0.014 0.6939
Echinococcus granulosus titin 0.0065 0.015 0.015
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0034 0.0016 0.0812
Echinococcus granulosus histone deacetylase 3 0.0077 0.0202 0.0202
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.0034 0.0016 0.0016
Onchocerca volvulus 0.0063 0.014 0.394
Loa Loa (eye worm) hypothetical protein 0.0077 0.0202 0.5908
Brugia malayi Calcitonin receptor-like protein seb-1 0.0035 0.002 0.0104
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0063 0.014 0.394
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.0202 0.5
Echinococcus multilocularis cell adhesion molecule 0.0034 0.0016 0.0016
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0034 0.0016 0.0016
Leishmania major histone deacetylase, putative 0.0077 0.0202 1
Echinococcus multilocularis fibronectin type III domain-containing protein 0.0034 0.0016 0.0016
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0034 0.0016 0.0812
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.0202 0.5
Echinococcus multilocularis Netrin receptor DCC 0.0034 0.0016 0.0016
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0034 0.0016 0.0812
Leishmania major histone deacetylase, putative 0.0077 0.0202 1
Echinococcus granulosus Fibronectin type III 0.0034 0.0016 0.0016
Echinococcus granulosus roundabout 2 0.0063 0.014 0.014
Schistosoma mansoni hypothetical protein 0.0034 0.0016 0.0812
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0034 0.0016 0.0016
Echinococcus multilocularis Netrin receptor DCC 0.0034 0.0016 0.0016
Brugia malayi protein unc-22 0.0065 0.015 0.4246
Echinococcus multilocularis myosin light chain kinase, smooth muscle 0.2325 1 1
Echinococcus granulosus Netrin receptor DCC 0.0034 0.0016 0.0016
Brugia malayi Immunoglobulin I-set domain containing protein 0.0063 0.014 0.394
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0034 0.0016 0.0016
Echinococcus granulosus anosmin 1 0.0034 0.0016 0.0016
Echinococcus multilocularis histone deacetylase 1 0.0077 0.0202 0.0202
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.0034 0.0016 0.0016
Echinococcus multilocularis titin 0.0065 0.015 0.015
Loa Loa (eye worm) hypothetical protein 0.0106 0.033 1
Onchocerca volvulus 0.0106 0.033 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.012 uM Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments) ChEMBL. 17107790
IC50 (functional) = 0.012 uM Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments) ChEMBL. 17107790
IC50 (functional) = 0.07 uM Inhibition of MCF7 cell proliferation (mean of two experiments) ChEMBL. 17107790
IC50 (functional) = 0.07 uM Inhibition of MCF7 cell proliferation (mean of two experiments) ChEMBL. 17107790
IC50 (functional) = 0.2 uM Inhibition of MDA-MB-231 cell proliferation (mean of two experiments) ChEMBL. 17107790
IC50 (functional) = 0.2 uM Inhibition of MDA-MB-231 cell proliferation (mean of two experiments) ChEMBL. 17107790

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17107790

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.

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