Detailed information for compound 1781162

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.585 | Formula: C30H31N3O4
  • H donors: 2 H acceptors: 3 LogP: 4.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)/C=C/c1ccc2c(c1)C(=O)N(C1(O2)CCN(CC1)CCc1ccccc1)Cc1ccccc1
  • InChi: 1S/C30H31N3O4/c34-28(31-36)14-12-24-11-13-27-26(21-24)29(35)33(22-25-9-5-2-6-10-25)30(37-27)16-19-32(20-17-30)18-15-23-7-3-1-4-8-23/h1-14,21,36H,15-20,22H2,(H,31,34)/b14-12+
  • InChiKey: HTRBRNVEJUPUGX-WYMLVPIESA-N  


Substructure search Similarity search

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 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Histone deacetylase 6, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium falciparum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) histone deacetylase 7A Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium vivax histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Neospora caninum hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium knowlesi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum IPR000286,Histone deacetylase superfamily;IPR013838,Beta tubulin, autoregulation binding site,domain-containing Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase hda2 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Toxoplasma gondii histone deacetylase HDAC1 Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei gambiense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium parvum histone deactylase of possible bacterial origin with ankyrin repeats at the N-terminus Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 6, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 4, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii Histone deacetylase family, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania major histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 4, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 7 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium vivax histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania major histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase 3 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium berghei histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase 4 5 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 7 Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Babesia bovis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium knowlesi histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase 4 5 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium berghei histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium falciparum histone deacetylase 2 Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
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 histone deacetylase 7 0.0051 0.0108 0.0016
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.0333 0.1372 0.1292
Schistosoma mansoni chromatin regulatory protein sir2 0.2254 1 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0174 0.0083
Toxoplasma gondii histone deacetylase SIR2-like 0.0333 0.1372 1
Schistosoma mansoni transcription factor LCR-F1 0.0113 0.0389 0.0299
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0174 0.0174
Schistosoma mansoni histone deacetylase hda2 0.0051 0.0108 0.0016
Loa Loa (eye worm) RNA binding protein 0.0066 0.0174 0.0174
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0333 0.1372 0.1292
Plasmodium falciparum histone deacetylase 2 0.0051 0.0108 0.0789
Plasmodium vivax histone deacetylase, putative 0.0051 0.0108 0.0789
Echinococcus multilocularis histone deacetylase 6 0.0051 0.0108 0.0016
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.0451 0.0451
Plasmodium falciparum histone deacetylase, putative 0.0051 0.0108 0.0789
Mycobacterium ulcerans Sir2-like regulatory protein 0.0333 0.1372 0.5
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.2254 1 1
Echinococcus multilocularis histone deacetylase 6 0.0051 0.0108 0.0016
Schistosoma mansoni hypothetical protein 0.0357 0.1481 0.1401
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0333 0.1372 0.5
Trypanosoma brucei SIR2-like protein 4, putative 0.0333 0.1372 0.1372
Loa Loa (eye worm) hypothetical protein 0.0051 0.0108 0.0108
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0333 0.1372 0.1372
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.2254 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.0108 0.0108
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.2254 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0333 0.1372 0.1023
Brugia malayi TAR-binding protein 0.0066 0.0174 0.0174
Mycobacterium ulcerans NAD-dependent deacetylase 0.0333 0.1372 0.5
Schistosoma mansoni chromatin regulatory protein sir2 0.2254 1 1
Brugia malayi hypothetical protein 0.0113 0.0389 0.0389
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.0333 0.1372 0.1292
Loa Loa (eye worm) transcriptional regulator 0.0333 0.1372 0.1372
Echinococcus granulosus tar DNA binding protein 0.0066 0.0174 0.0083
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0333 0.1372 0.1292
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.2254 1 1
Trypanosoma brucei Silent information regulator 2 related protein 1 0.2254 1 1
Toxoplasma gondii histone deacetylase HDAC1 0.0051 0.0108 0.0789
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0092 0.0092
Brugia malayi Histone deacetylase family protein 0.0051 0.0108 0.0108
Loa Loa (eye worm) histone deacetylase 7A 0.0051 0.0108 0.0108
Toxoplasma gondii histone deacetylase SIR2 0.0333 0.1372 1
Loa Loa (eye worm) transcriptional regulator 0.0333 0.1372 0.1372
Trypanosoma brucei histone deacetylase 4 0.0051 0.0108 0.0108
Leishmania major histone deacetylase, putative 0.0051 0.0108 0.0108
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0174 0.0083
Brugia malayi NAD-dependent deacetylase SIRT1 0.0333 0.1372 0.1372
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.0333 0.1372 0.1292
Echinococcus granulosus chromatin regulatory protein sir2 0.2254 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0092 0.0092
Loa Loa (eye worm) hypothetical protein 0.0333 0.1372 0.1372
Entamoeba histolytica NAD-dependent deacetylase 1, putative 0.0333 0.1372 0.1023
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0113 0.0389 0.0299
Schistosoma mansoni histone deacetylase 4 5 0.0051 0.0108 0.0016
Brugia malayi transcriptional regulator, Sir2 family protein 0.0333 0.1372 0.1372
Leishmania major sir2-family protein-like protein 0.0333 0.1372 0.1372
Entamoeba histolytica hypothetical protein, conserved 0.0333 0.1372 0.1023
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0174 0.0174
Loa Loa (eye worm) hypothetical protein 0.0051 0.0108 0.0108
Plasmodium vivax histone deacetylase 2, putative 0.0051 0.0108 0.0789
Schistosoma mansoni chromatin regulatory protein sir2 0.0333 0.1372 0.1292
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.2254 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0113 0.0389 0.0299
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.2254 1 1
Plasmodium vivax hypothetical protein, conserved 0.0333 0.1372 1
Schistosoma mansoni histone deacetylase 4 5 0.0051 0.0108 0.0016
Loa Loa (eye worm) histone deacetylase 0.0051 0.0108 0.0108
Brugia malayi RNA binding protein 0.0066 0.0174 0.0174
Echinococcus multilocularis histone deacetylase 6 0.0051 0.0108 0.0016
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0333 0.1372 1
Leishmania major histone deacetylase, putative 0.0051 0.0108 0.0108
Echinococcus multilocularis histone deacetylase 0.0051 0.0108 0.0016
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0333 0.1372 0.1372
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0174 0.0083
Echinococcus multilocularis chromatin regulatory protein sir2 0.2254 1 1
Trypanosoma brucei histone deacetylase, putative 0.0051 0.0108 0.0108
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0174 0.0083
Trypanosoma brucei histone deacetylase 3 0.0051 0.0108 0.0108
Echinococcus granulosus geminin 0.0357 0.1481 0.1401
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.0108 0.0108
Echinococcus multilocularis histone deacetylase 7 0.0051 0.0108 0.0016
Loa Loa (eye worm) sirtuin 4 0.0333 0.1372 0.1372
Schistosoma mansoni chromatin regulatory protein sir2 0.0333 0.1372 0.1292
Echinococcus granulosus histone deacetylase 0.0051 0.0108 0.0016
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.0451 0.0451
Echinococcus multilocularis geminin 0.0357 0.1481 0.1401
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.0108 0.0108
Echinococcus granulosus histone deacetylase 6 0.0051 0.0108 0.0016
Schistosoma mansoni chromatin regulatory protein sir2 0.2254 1 1
Brugia malayi MH2 domain containing protein 0.0127 0.0451 0.0451
Leishmania major silent information regulator 2, putative 0.2254 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0333 0.1372 0.1292
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0174 0.0083
Echinococcus granulosus histone deacetylase 6 0.0051 0.0108 0.0016
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0174 0.0174
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0333 0.1372 0.1372
Schistosoma mansoni hypothetical protein 0.0113 0.0389 0.0299
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.0333 0.1372 0.1292
Giardia lamblia Hypothetical protein 0.2254 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0333 0.1372 0.1292
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.2254 1 1
Schistosoma mansoni hypothetical protein 0.0357 0.1481 0.1401
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0174 0.0083
Brugia malayi Histone deacetylase family protein 0.0051 0.0108 0.0108
Brugia malayi transcriptional regulator, Sir2 family protein 0.0333 0.1372 0.1372
Plasmodium vivax NAD-dependent deacetylase, putative 0.0333 0.1372 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.2254 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0333 0.1372 0.1372
Echinococcus granulosus histone deacetylase 6 0.0051 0.0108 0.0016
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0333 0.1372 1
Loa Loa (eye worm) transcriptional regulator 0.2254 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.645 uM Inhibition of HDAC in human Hela cell nuclear extract after 15 mins ChEMBL. 23644210
IC50 (functional) = 1.67 uM Cytotoxicity against human HCT116 cells ChEMBL. 23644210

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23644210

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.