Detailed information for compound 1741417

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.495 | Formula: C25H22N8O
  • H donors: 3 H acceptors: 5 LogP: 3.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)CCNc1nccc(n1)c1cnc2n1cccn2)Nc1ccccc1N
  • InChi: 1S/C25H22N8O/c26-19-4-1-2-5-20(19)31-23(34)18-8-6-17(7-9-18)10-13-27-24-28-14-11-21(32-24)22-16-30-25-29-12-3-15-33(22)25/h1-9,11-12,14-16H,10,13,26H2,(H,31,34)(H,27,28,32)
  • InChiKey: VSRZHFWTNNMUGO-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
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
Schistosoma japonicum ko:K06067 histone deacetylase 1/2, 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
Echinococcus granulosus histone deacetylase 3 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
Cryptosporidium parvum histone deacetylase HDA2/Rpd3p 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
Plasmodium knowlesi histone deacetylase 1, 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
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
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
Trypanosoma cruzi 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
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
Trichomonas vaginalis histone deacetylase, 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
Loa Loa (eye worm) 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
Leishmania mexicana 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 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
Cryptosporidium hominis 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
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
Cryptosporidium hominis 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
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
Echinococcus granulosus 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
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
Echinococcus multilocularis histone deacetylase 3 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
Leishmania major 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
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
Leishmania mexicana 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
Echinococcus multilocularis histone deacetylase 1 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
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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
Plasmodium vivax histone deacetylase 1, 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
Loa Loa (eye worm) hypothetical protein 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 protein cysteine N palmitoyltransferase 0.009 0.0285 0.0285
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.009 0.0285 0.0285
Trichomonas vaginalis conserved hypothetical protein 0.009 0.0285 1
Echinococcus multilocularis sterol O acyltransferase 1 0.009 0.0285 0.0285
Toxoplasma gondii hypothetical protein 0.009 0.0285 0.0285
Trichomonas vaginalis transmembrane protein nessy, putative 0.009 0.0285 1
Loa Loa (eye worm) hhat protein 0.009 0.0285 0.0285
Trypanosoma cruzi glycerol uptake protein, putative 0.009 0.0285 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.009 0.0285 0.0285
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.009 0.0285 1
Loa Loa (eye worm) hypothetical protein 0.0445 0.8037 0.8037
Entamoeba histolytica vacuolar protein sorting 26 0.009 0.0285 1
Trypanosoma cruzi GUP1, putative 0.009 0.0285 1
Schistosoma mansoni sterol O-acyltransferase 1 0.009 0.0285 0.0285
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0535 1 1
Loa Loa (eye worm) MBOAT family protein 0.009 0.0285 0.0285
Brugia malayi MBOAT family protein 0.009 0.0285 0.0285
Loa Loa (eye worm) MBOAT family protein 0.009 0.0285 0.0285
Leishmania major glycerol uptake protein, putative 0.009 0.0285 1
Echinococcus granulosus membrane bound acyltransferase:hhat 0.009 0.0285 0.0285
Brugia malayi MBOAT family protein 0.009 0.0285 0.0285
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0535 1 1
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.009 0.0285 0.0285
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.009 0.0285 0.0285
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.009 0.0285 0.0285
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.009 0.0285 1
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0535 1 1
Echinococcus granulosus sterol O acyltransferase 1 0.009 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.009 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.009 0.0285 0.0285
Treponema pallidum alginate O-acetylation protein (algI) 0.009 0.0285 0.5
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.009 0.0285 0.0285
Leishmania major hypothetical protein, conserved 0.009 0.0285 1
Echinococcus granulosus lysophospholipid acyltransferase 7 0.009 0.0285 0.0285
Trypanosoma brucei glycerol uptake protein, putative 0.009 0.0285 1
Schistosoma mansoni zinc finger protein 0.009 0.0285 0.0285
Trichomonas vaginalis porcupine, putative 0.009 0.0285 1
Leishmania major glycerol uptake protein, putative 0.009 0.0285 1
Trypanosoma cruzi glycerol uptake protein, putative 0.009 0.0285 1
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.009 0.0285 0.0285
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.009 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.009 0.0285 0.0285
Loa Loa (eye worm) MBOAT family protein 0.009 0.0285 0.0285
Loa Loa (eye worm) hypothetical protein 0.009 0.0285 0.0285
Brugia malayi MBOAT family protein 0.009 0.0285 0.0285
Leishmania major glycerol uptake protein, putative 0.009 0.0285 1
Entamoeba histolytica hypothetical protein 0.009 0.0285 1
Trypanosoma brucei glycerol uptake protein, putative 0.009 0.0285 1
Brugia malayi MBOAT family protein 0.009 0.0285 0.0285
Giardia lamblia Histone deacetylase 0.0077 0 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0535 1 1
Echinococcus granulosus o acyltransferase membrane bound domain 0.009 0.0285 0.0285
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.009 0.0285 1
Loa Loa (eye worm) hhat protein 0.009 0.0285 0.0285
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.009 0.0285 0.0285
Schistosoma mansoni hypothetical protein 0.009 0.0285 0.0285
Echinococcus granulosus o acyltransferase membrane bound domain 0.009 0.0285 0.0285
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0535 1 1
Leishmania major glycerol uptake protein, putative 0.009 0.0285 1
Leishmania major glycerol uptake protein, putative 0.009 0.0285 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.009 0.0285 0.0285
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0535 1 1
Trichomonas vaginalis conserved hypothetical protein 0.009 0.0285 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.009 0.0285 0.0285
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.009 0.0285 0.0285
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0535 1 1
Trypanosoma cruzi glycerol uptake protein, putative 0.009 0.0285 1
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.009 0.0285 0.0285
Brugia malayi Hhat protein 0.009 0.0285 0.0285
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0535 1 1
Entamoeba histolytica hypothetical protein, conserved 0.009 0.0285 1
Brugia malayi MBOAT family protein 0.009 0.0285 0.0285
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.009 0.0285 0.0285
Echinococcus granulosus o acyltransferase membrane bound domain 0.009 0.0285 0.0285
Onchocerca volvulus 0.009 0.0285 0.5
Trypanosoma cruzi GUP1, putative 0.009 0.0285 1
Trichomonas vaginalis conserved hypothetical protein 0.009 0.0285 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.154 uM Inhibition of HDAC1 (unknown origin) ChEMBL. 23206867
IC50 (functional) = 0.724 uM Cytotoxicity against human A549 cells after 72 hrs by MTT assay ChEMBL. 23206867

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23206867

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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