Detailed information for compound 375942

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.438 | Formula: C19H19N3O2S
  • H donors: 3 H acceptors: 3 LogP: 2.71 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)c1ccc(s1)c1cccc(n1)CNCCc1ccccc1
  • InChi: 1S/C19H19N3O2S/c23-19(22-24)18-10-9-17(25-18)16-8-4-7-15(21-16)13-20-12-11-14-5-2-1-3-6-14/h1-10,20,24H,11-13H2,(H,22,23)
  • InChiKey: CHGCJNQZSHGQTM-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Schistosoma japonicum ko:K01463 Hdac3 [EC:3.5.1.-], 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
Leishmania infantum 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
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
Toxoplasma gondii histone deacetylase HDAC3 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
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
Loa Loa (eye worm) histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Babesia bovis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium yoelii histone deacetylase 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 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
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
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
Plasmodium knowlesi histone deacetylase 1, 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
Echinococcus multilocularis histone deacetylase 3 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
Schistosoma mansoni 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
Echinococcus granulosus histone deacetylase 3 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 multilocularis histone deacetylase 1 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 histone deacetylase 1 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 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
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
Plasmodium berghei 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
Neospora caninum 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
Echinococcus granulosus 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
Trichomonas vaginalis 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
Neospora caninum hypothetical protein 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 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
Giardia lamblia 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
Leishmania mexicana 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
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
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
Schistosoma japonicum ko:K06067 histone deacetylase 1/2, 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
Brugia malayi Integrin alpha pat-2 precursor 0.0149 0.2142 0.2142
Echinococcus multilocularis tissue type plasminogen activator 0.0405 1 1
Brugia malayi Trypsin-like protease protein 5 0.0102 0.0704 0.0704
Loa Loa (eye worm) hypothetical protein 0.0198 0.3642 0.3642
Onchocerca volvulus 0.0102 0.0704 0.0704
Brugia malayi Trypsin family protein 0.0198 0.3642 0.3642
Loa Loa (eye worm) hypothetical protein 0.0102 0.0704 0.0704
Loa Loa (eye worm) hypothetical protein 0.0117 0.1162 0.1162
Trypanosoma cruzi hypothetical protein, conserved 0.0405 1 0.5
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0113 0.1031 0.1031
Loa Loa (eye worm) hypothetical protein 0.0082 0.0098 0.0098
Brugia malayi Trypsin family protein 0.0102 0.0704 0.0704
Loa Loa (eye worm) hypothetical protein 0.0113 0.1031 0.1031
Schistosoma mansoni cathepsin D (A01 family) 0.016 0.2483 0.1913
Toxoplasma gondii kringle domain-containing protein 0.0405 1 1
Echinococcus granulosus integrin beta 2 0.0226 0.4501 0.4085
Echinococcus multilocularis integrin alpha 3 0.0114 0.1078 0.0402
Loa Loa (eye worm) trypsin family protein 0.0102 0.0704 0.0704
Brugia malayi hypothetical protein 0.0102 0.0704 0.0704
Brugia malayi Integrin beta pat-3 precursor 0.0305 0.6922 0.6922
Schistosoma mansoni cathepsin D (A01 family) 0.016 0.2483 0.1913
Loa Loa (eye worm) integrin beta-2 0.0305 0.6922 0.6922
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0102 0.0704 0.0704
Loa Loa (eye worm) TK/ROR protein kinase 0.0405 1 1
Loa Loa (eye worm) integrin alpha pat-2 0.0229 0.4611 0.4611
Onchocerca volvulus 0.0102 0.0704 0.0704
Toxoplasma gondii aspartyl protease ASP5 0.0122 0.131 0.131
Echinococcus multilocularis integrin beta 2 0.0226 0.4501 0.4085
Brugia malayi Kringle domain containing protein 0.0405 1 1
Echinococcus granulosus tissue type plasminogen activator 0.0405 1 1
Loa Loa (eye worm) hypothetical protein 0.0405 1 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0405 1 1
Echinococcus granulosus integrin alpha 3 0.0114 0.1078 0.0402
Leishmania major hypothetical protein, conserved 0.0405 1 0.5
Onchocerca volvulus 0.0102 0.0704 0.0704
Onchocerca volvulus 0.0198 0.3642 0.3642
Schistosoma mansoni integrin alpha 0.0149 0.2142 0.1547
Brugia malayi Trypsin family protein 0.0102 0.0704 0.0704
Loa Loa (eye worm) hypothetical protein 0.0102 0.0704 0.0704
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0198 0.3642 0.316
Onchocerca volvulus 0.0102 0.0704 0.0704
Schistosoma mansoni hypothetical protein 0.0405 1 1
Schistosoma mansoni integrin beta subunit 0.018 0.3082 0.2558
Mycobacterium ulcerans hypothetical protein 0.0102 0.0704 0.5
Onchocerca volvulus 0.0096 0.052 0.052
Plasmodium falciparum cysteine repeat modular protein 1 0.0405 1 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0704 0.0704
Brugia malayi Trypsin family protein 0.0102 0.0704 0.0704
Loa Loa (eye worm) hypothetical protein 0.0102 0.0704 0.0704
Onchocerca volvulus 0.0102 0.0704 0.0704
Loa Loa (eye worm) hypothetical protein 0.0198 0.3642 0.3642
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0198 0.3642 0.316
Loa Loa (eye worm) hypothetical protein 0.0102 0.0704 0.0704
Onchocerca volvulus 0.0405 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.581 uM Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments) ChEMBL. 17107790
IC50 (functional) = 0.581 uM Inhibition of HDAC activity measured by HDAC Fluorescent Activity Assay (mean of two experiments) ChEMBL. 17107790
IC50 (functional) = 3.84 uM Inhibition of MCF7 cell proliferation (mean of two experiments) ChEMBL. 17107790
IC50 (functional) = 3.84 uM Inhibition of MCF7 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.

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