Detailed information for compound 1771643

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 510.623 | Formula: C32H34N2O4
  • H donors: 2 H acceptors: 2 LogP: 5.97 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)/C=C/c1ccc(o1)CN(Cc1ccc(cc1)c1ccccc1)CCCCOc1ccc(cc1)C
  • InChi: 1S/C32H34N2O4/c1-25-9-15-29(16-10-25)37-22-6-5-21-34(24-31-18-17-30(38-31)19-20-32(35)33-36)23-26-11-13-28(14-12-26)27-7-3-2-4-8-27/h2-4,7-20,36H,5-6,21-24H2,1H3,(H,33,35)/b20-19+
  • InChiKey: PPLYMEQNAOFXHU-FMQUCBEESA-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
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
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 knowlesi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum 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
Trypanosoma brucei histone deacetylase, 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
Leishmania donovani histone deacetylase, 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 congolense histone deacetylase 4 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
Leishmania infantum 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
Babesia bovis 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
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
Brugia malayi Histone deacetylase family protein 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
Theileria parva hypothetical protein 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
Theileria parva 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
Plasmodium knowlesi histone deacetylase 2, 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 4, 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 gambiense 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
Schistosoma japonicum Histone deacetylase 4, putative 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 10, 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 japonicum Histone deacetylase 6, putative 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
Plasmodium vivax histone deacetylase 2, putative 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
Schistosoma mansoni histone deacetylase 4 5 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
Schistosoma japonicum IPR000286,Histone deacetylase superfamily;IPR013838,Beta tubulin, autoregulation binding site,domain-containing 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
Neospora caninum hypothetical protein 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
Leishmania donovani 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
Theileria parva 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 berghei histone deacetylase, 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
Echinococcus granulosus histone deacetylase 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
Trypanosoma cruzi 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
Plasmodium yoelii Histone deacetylase family, 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
Toxoplasma gondii histone deacetylase HDAC1 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
Echinococcus granulosus histone deacetylase 7 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
Plasmodium yoelii hypothetical protein 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 mansoni histone deacetylase 4 5 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
Echinococcus multilocularis histone deacetylase 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, putative 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
Schistosoma mansoni axis inhibition protein axin 0.0243 0.1461 0.1461
Entamoeba histolytica hypothetical protein 0.0243 0.1461 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.0045 0.5
Echinococcus multilocularis histone deacetylase 0.0051 0.0045 0.0045
Trypanosoma brucei histone deacetylase, putative 0.0051 0.0045 0.5
Schistosoma mansoni regulator of G protein signaling 0.0243 0.1461 0.1461
Entamoeba histolytica hypothetical protein 0.0243 0.1461 0.5
Echinococcus granulosus histone deacetylase 7 0.0051 0.0045 0.0045
Trypanosoma brucei histone deacetylase 4 0.0051 0.0045 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.0243 0.1461 0.1461
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1238 0.8783 0.8783
Loa Loa (eye worm) hypothetical protein 0.0243 0.1461 0.1461
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0243 0.1461 0.1461
Echinococcus granulosus histone deacetylase 6 0.0051 0.0045 0.0045
Schistosoma mansoni z-protein (S1r protein) 0.0243 0.1461 0.1461
Loa Loa (eye worm) hypothetical protein 0.0243 0.1461 0.1461
Brugia malayi regulator of G-protein signaling egl-10 0.0243 0.1461 0.1664
Trichomonas vaginalis conserved hypothetical protein 0.0243 0.1461 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.0045 0.5
Loa Loa (eye worm) hypothetical protein 0.0243 0.1461 0.1461
Echinococcus multilocularis histone deacetylase 6 0.0051 0.0045 0.0045
Leishmania major histone deacetylase, putative 0.0051 0.0045 0.5
Echinococcus granulosus regulator of G protein signaling 7 0.0243 0.1461 0.1461
Trichomonas vaginalis conserved hypothetical protein 0.0243 0.1461 0.5
Echinococcus multilocularis beta adrenergic receptor kinase 0.1403 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0045 0.0045
Echinococcus granulosus G protein coupled receptor kinase 1 0.116 0.8208 0.8208
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.1403 1 1
Schistosoma mansoni serine/threonine protein kinase 0.1238 0.8783 0.8783
Brugia malayi PXA domain containing protein 0.0243 0.1461 0.1664
Echinococcus granulosus axis inhibition protein axin 0.0243 0.1461 0.1461
Schistosoma mansoni histone deacetylase 4 5 0.0051 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0243 0.1461 0.1461
Echinococcus multilocularis axis inhibition protein axin 0.0243 0.1461 0.1461
Loa Loa (eye worm) histone deacetylase 0.0051 0.0045 0.0045
Trichomonas vaginalis conserved hypothetical protein 0.0243 0.1461 0.5
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0995 0.6991 0.6991
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0243 0.1461 0.5
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0243 0.1461 0.1461
Echinococcus multilocularis expressed protein 0.0243 0.1461 0.1461
Brugia malayi hypothetical protein 0.0243 0.1461 0.1664
Echinococcus multilocularis histone deacetylase 7 0.0051 0.0045 0.0045
Schistosoma mansoni serine/threonine protein kinase 0.1403 1 1
Brugia malayi Histone deacetylase family protein 0.0051 0.0045 0.0051
Brugia malayi regulator of G-protein signaling rgs-7 0.0243 0.1461 0.1664
Schistosoma mansoni serine/threonine protein kinase 0.1403 1 1
Echinococcus granulosus regulator of G protein signaling 7 0.0243 0.1461 0.1461
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.1238 0.8783 1
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0243 0.1461 0.1461
Echinococcus multilocularis regulator of G protein signaling 0.0243 0.1461 0.1461
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0995 0.6991 0.6991
Echinococcus granulosus histone deacetylase 6 0.0051 0.0045 0.0045
Brugia malayi Regulator of G protein signaling domain containing protein 0.0243 0.1461 0.1664
Echinococcus multilocularis regulator of G protein signaling 3 0.0243 0.1461 0.1461
Schistosoma mansoni regulator of G protein signaling 0.0243 0.1461 0.1461
Echinococcus granulosus axis inhibition protein axin 0.0243 0.1461 0.1461
Echinococcus multilocularis Regulator of G protein signaling 20 0.0243 0.1461 0.1461
Echinococcus multilocularis G protein coupled receptor kinase 1 0.116 0.8208 0.8208
Echinococcus multilocularis axis inhibition protein axin 0.0243 0.1461 0.1461
Brugia malayi A-kinase anchor protein 10, precursor 0.0243 0.1461 0.1664
Brugia malayi Regulator of G protein signaling domain containing protein 0.0243 0.1461 0.1664
Loa Loa (eye worm) RGS-3 protein 0.0243 0.1461 0.1461
Schistosoma mansoni histone deacetylase hda2 0.0051 0.0045 0.0045
Echinococcus multilocularis histone deacetylase 6 0.0051 0.0045 0.0045
Trypanosoma brucei histone deacetylase 3 0.0051 0.0045 0.5
Echinococcus granulosus Regulator of G protein signaling 20 0.0243 0.1461 0.1461
Loa Loa (eye worm) histone deacetylase 7A 0.0051 0.0045 0.0045
Echinococcus granulosus regulator of G protein signaling 3 0.0243 0.1461 0.1461
Loa Loa (eye worm) hypothetical protein 0.0051 0.0045 0.0045
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0995 0.6991 0.6991
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0243 0.1461 0.1461
Schistosoma mansoni regulator of G protein signaling 0.0243 0.1461 0.1461
Trichomonas vaginalis conserved hypothetical protein 0.0243 0.1461 0.5
Loa Loa (eye worm) PXA domain-containing protein 0.0243 0.1461 0.1461
Brugia malayi PXA domain containing protein 0.0243 0.1461 0.1664
Trichomonas vaginalis conserved hypothetical protein 0.0243 0.1461 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0243 0.1461 0.5
Plasmodium falciparum histone deacetylase, putative 0.0051 0.0045 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0051 0.0045 0.0045
Plasmodium falciparum histone deacetylase 2 0.0051 0.0045 0.5
Schistosoma mansoni axis inhibition protein axin 0.0243 0.1461 0.1461
Schistosoma mansoni regulator of G protein signaling 0.0243 0.1461 0.1461
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0243 0.1461 0.1461
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0243 0.1461 0.1461
Plasmodium vivax histone deacetylase 2, putative 0.0051 0.0045 0.5
Plasmodium vivax histone deacetylase, putative 0.0051 0.0045 0.5
Schistosoma mansoni regulator of G protein signaling 0.0243 0.1461 0.1461
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.0995 0.6991 0.6991
Echinococcus multilocularis regulator of G protein signaling 3 0.0243 0.1461 0.1461
Loa Loa (eye worm) hypothetical protein 0.0243 0.1461 0.1461
Echinococcus multilocularis histone deacetylase 6 0.0051 0.0045 0.0045
Leishmania major histone deacetylase, putative 0.0051 0.0045 0.5
Echinococcus granulosus histone deacetylase 6 0.0051 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.0243 0.1461 0.1461
Echinococcus granulosus regulator of G protein signaling 3 0.0243 0.1461 0.1461
Brugia malayi hypothetical protein 0.0243 0.1461 0.1664
Entamoeba histolytica hypothetical protein 0.0243 0.1461 0.5
Brugia malayi Histone deacetylase family protein 0.0051 0.0045 0.0051
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0995 0.6991 0.796
Echinococcus granulosus histone deacetylase 0.0051 0.0045 0.0045
Echinococcus multilocularis regulator of G protein signaling 7 0.0243 0.1461 0.1461
Toxoplasma gondii histone deacetylase HDAC1 0.0051 0.0045 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.0045 0.5
Echinococcus granulosus expressed protein 0.0243 0.1461 0.1461

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 15.92 uM Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 23820574
EC50 (functional) = 37.65 uM Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay ChEMBL. 23820574
IC50 (binding) > 1.96 uM Inhibition of HDAC in human HeLa cell extract using Fluor deLys as substrate by fluorimetric assay ChEMBL. 23820574

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23820574

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.