Detailed information for compound 456747

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.386 | Formula: C17H16N2O2S
  • H donors: 3 H acceptors: 2 LogP: 2.92 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)c1sc2c(c1)cc(cc2)CNCc1ccccc1
  • InChi: 1S/C17H16N2O2S/c20-17(19-21)16-9-14-8-13(6-7-15(14)22-16)11-18-10-12-4-2-1-3-5-12/h1-9,18,21H,10-11H2,(H,19,20)
  • InChiKey: OCFWHANYMGBKSI-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
Brugia malayi histone deacetylase 3 (HD3) Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium yoelii histone deacetylase 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
Toxoplasma gondii histone deacetylase HDAC3 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 major 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
Brugia malayi Histone deacetylase 1 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
Plasmodium falciparum histone deacetylase 1 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 donovani histone deacetylase, 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126742 All targets in OG5_126742
Babesia bovis 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
Plasmodium knowlesi histone deacetylase 1, 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
Cryptosporidium parvum histone deacetylase HDA2/Rpd3p 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
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
Trypanosoma cruzi 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
Trichomonas vaginalis 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
Echinococcus granulosus histone deacetylase 3 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
Loa Loa (eye worm) 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
Giardia lamblia 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
Neospora caninum 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
Plasmodium berghei histone deacetylase 1, 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
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
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
Trypanosoma cruzi 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
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
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
Cryptosporidium parvum RPD3/HD1 histone deacetylase 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 brucei 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 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
Neospora caninum 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.008 0.0083 0.0105
Echinococcus granulosus histone deacetylase 1 0.0077 0.0047 0.0022
Loa Loa (eye worm) calcium channel 0.0076 0.0038 0.0038
Leishmania major histone deacetylase, putative 0.0077 0.0047 0.5
Echinococcus multilocularis histone deacetylase 1 0.0077 0.0047 0.0022
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.0047 0.5
Schistosoma mansoni hypothetical protein 0.0085 0.015 0.0259
Trypanosoma brucei histone deacetylase 1 0.0077 0.0047 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0165 0.1135 0.2524
Brugia malayi histone deacetylase 1 (HD1) 0.0077 0.0047 0.0047
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0076 0.0038 0.0038
Echinococcus granulosus voltage dependent calcium channel subunit 0.0363 0.3578 0.8137
Schistosoma mansoni histone deacetylase 0.0077 0.0047 0.0022
Schistosoma mansoni high voltage-activated calcium channel beta subunit 2 0.0428 0.4388 1
Loa Loa (eye worm) histone deacetylase 1 0.0077 0.0047 0.0047
Echinococcus granulosus high voltage activated calcium channel beta 0.0428 0.4388 1
Echinococcus granulosus histone deacetylase 3 0.0077 0.0047 0.0022
Echinococcus multilocularis high voltage activated calcium channel beta 0.0428 0.4388 1
Brugia malayi histone deacetylase 3 (HD3) 0.0077 0.0047 0.0047
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.0047 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.0047 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.0047 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.0047 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.0047 0.5
Loa Loa (eye worm) voltage-dependent calcium channel beta 2a subunit 0.0883 1 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0047 0.0047
Plasmodium falciparum histone deacetylase 1 0.0077 0.0047 0.5
Brugia malayi Histone deacetylase 1 0.0077 0.0047 0.0047
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.0047 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.0165 0.1135 0.2524
Loa Loa (eye worm) hypothetical protein 0.0076 0.0038 0.0038
Giardia lamblia Histone deacetylase 0.0077 0.0047 0.5
Schistosoma mansoni serine-rich repeat protein 0.0085 0.015 0.0259
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0158 0.1052 0.2332
Plasmodium vivax histone deacetylase 1, putative 0.0077 0.0047 0.5
Entamoeba histolytica histone deacetylase, putative 0.0077 0.0047 0.5
Toxoplasma gondii histone deacetylase HDAC3 0.0077 0.0047 0.5
Leishmania major histone deacetylase, putative 0.0077 0.0047 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.0047 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0077 0.0047 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0077 0.0047 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0363 0.3578 0.8137
Trypanosoma cruzi histone deacetylase 1, putative 0.0077 0.0047 0.5
Loa Loa (eye worm) histone deacetylase 3 0.0077 0.0047 0.0047
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.0047 0.5
Echinococcus multilocularis histone deacetylase 3 0.0077 0.0047 0.0022
Schistosoma mansoni histone deacetylase 0.0077 0.0047 0.0022

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 145 nM Inhibition of HDAC1 ChEMBL. 17576064
IC50 (binding) = 145 nM Inhibition of HDAC1 ChEMBL. 17576064
IC50 (functional) = 475 nM Antiproliferative activity against mouse SC9 cells ChEMBL. 17576064

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.

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