Detailed information for compound 1154549

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 619.796 | Formula: C29H41N5O6S2
  • H donors: 5 H acceptors: 5 LogP: 2.97 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)CCCCCNC(=O)[C@@H]1CC2(CN1C(=O)[C@H](Cc1c[nH]c3c1cccc3)NC(=O)OC(C)(C)C)SCCS2
  • InChi: 1S/C29H41N5O6S2/c1-28(2,3)40-27(38)32-22(15-19-17-31-21-10-7-6-9-20(19)21)26(37)34-18-29(41-13-14-42-29)16-23(34)25(36)30-12-8-4-5-11-24(35)33-39/h6-7,9-10,17,22-23,31,39H,4-5,8,11-16,18H2,1-3H3,(H,30,36)(H,32,38)(H,33,35)/t22-,23-/m0/s1
  • InChiKey: RGHXCHLVSIEODJ-GOTSBHOMSA-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 8 Starlite/ChEMBL References
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
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
Plasmodium knowlesi histone deacetylase 1, 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 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
Loa Loa (eye worm) histone deacetylase 3 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
Leishmania major 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
Leishmania braziliensis 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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma japonicum ko:K06067 histone deacetylase 1/2, 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
Schistosoma mansoni histone deacetylase 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
Echinococcus multilocularis histone deacetylase 3 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
Plasmodium yoelii histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Babesia bovis 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
Trypanosoma congolense histone deacetylase-like 1 protein, 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
Brugia malayi histone deacetylase 1 (HD1) 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
Trypanosoma brucei 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
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
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 mexicana 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
Trypanosoma cruzi histone deacetylase 1, putative 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
Trichomonas vaginalis 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
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
Toxoplasma gondii histone deacetylase HDAC3 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
Plasmodium berghei 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
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
Loa Loa (eye worm) histone deacetylase 1 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum histone deacetylase 1 histone deacetylase 8 286 aa 241 aa 44.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi histone deacetylase, putative 0.0044 0.2416 0.2383
Loa Loa (eye worm) hypothetical protein 0.0044 0.2416 0.2416
Loa Loa (eye worm) hypothetical protein 0.003 0.1209 0.1209
Toxoplasma gondii histone deacetylase HDAC4 0.0044 0.2416 0.2383
Schistosoma mansoni histone deacetylase hda2 0.0044 0.2416 0.2383
Echinococcus granulosus histone deacetylase 7 0.0044 0.2416 0.2383
Loa Loa (eye worm) hypothetical protein 0.0017 0.0044 0.0044
Brugia malayi Histone deacetylase 1 0.0099 0.7191 0.7191
Trypanosoma brucei histone deacetylase 1 0.0099 0.7191 0.7179
Schistosoma mansoni histone deacetylase 4 5 0.0044 0.2416 0.2383
Trypanosoma cruzi histone deacetylase, putative 0.0044 0.2416 0.2383
Schistosoma mansoni histone deacetylase 0.0099 0.7191 0.7179
Schistosoma mansoni histone deacetylase hda2 0.0044 0.2416 0.2383
Toxoplasma gondii histone deacetylase HDAC5 0.0044 0.2416 0.2383
Entamoeba histolytica histone deacetylase, putative 0.0099 0.7191 1
Brugia malayi metallopeptidase family M24 containing protein 0.0017 0.0044 0.0044
Leishmania major histone deacetylase, putative 0.0044 0.2416 0.2383
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0131 1 1
Loa Loa (eye worm) histone deacetylase 3 0.0099 0.7191 0.7191
Toxoplasma gondii methionine aminopeptidase 0.0131 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0099 0.7191 1
Echinococcus multilocularis histone deacetylase 0.0044 0.2416 0.2383
Trypanosoma cruzi histone deacetylase, putative 0.0044 0.2416 0.2383
Toxoplasma gondii histone deacetylase HDAC3 0.0099 0.7191 0.7179
Echinococcus multilocularis histone deacetylase 6 0.0044 0.2416 0.2383
Echinococcus granulosus histone deacetylase 0.0044 0.2416 0.2383
Plasmodium falciparum histone deacetylase 2 0.0044 0.2416 0.2383
Trypanosoma brucei histone deacetylase 3 0.0044 0.2416 0.2383
Trypanosoma cruzi histone deacetylase 1, putative 0.0099 0.7191 0.7179
Loa Loa (eye worm) metallopeptidase family M24 containing protein 0.0017 0.0044 0.0044
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0099 0.7191 1
Plasmodium vivax histone deacetylase, putative 0.0044 0.2416 0.2383
Mycobacterium ulcerans methionine aminopeptidase 0.0131 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0099 0.7191 0.7179
Schistosoma mansoni lamin 0.003 0.1209 0.1171
Leishmania major histone deacetylase, putative 0.0099 0.7191 0.7179
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0131 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0131 1 1
Echinococcus multilocularis histone deacetylase 6 0.0044 0.2416 0.2383
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0131 1 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0044 0.2416 1
Trichomonas vaginalis histone deacetylase, putative 0.0099 0.7191 1
Loa Loa (eye worm) histone deacetylase 1 0.0099 0.7191 0.7191
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0131 1 1
Onchocerca volvulus 0.003 0.1209 0.4913
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0131 1 1
Brugia malayi Histone deacetylase family protein 0.0044 0.2416 0.2416
Schistosoma mansoni lamin 0.003 0.1209 0.1171
Trypanosoma brucei histone deacetylase 4 0.0044 0.2416 0.2383
Giardia lamblia Histone deacetylase 0.0099 0.7191 1
Brugia malayi histone deacetylase 1 (HD1) 0.0099 0.7191 0.7191
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0131 1 1
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0131 1 1
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0131 1 1
Brugia malayi histone deacetylase 3 (HD3) 0.0099 0.7191 0.7191
Toxoplasma gondii histone deacetylase HDAC1 0.0044 0.2416 0.2383
Trypanosoma brucei histone deacetylase 2 0.0044 0.2416 0.2383
Trypanosoma brucei methionine aminopeptidase, putative 0.0131 1 1
Echinococcus granulosus histone deacetylase 8 0.0044 0.2416 0.2383
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0131 1 1
Plasmodium falciparum histone deacetylase 1 0.0099 0.7191 0.7179
Plasmodium falciparum histone deacetylase, putative 0.0044 0.2416 0.2383
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0131 1 1
Brugia malayi DNA-binding protein, 42 kDa containing protein 0.0017 0.0044 0.0044
Toxoplasma gondii histone deacetylase HDAC2 0.0099 0.7191 0.7179
Trichomonas vaginalis histone deacetylase, putative 0.0099 0.7191 1
Schistosoma mansoni intermediate filament proteins 0.003 0.1209 0.1171
Echinococcus granulosus lamin dm0 0.003 0.1209 0.1171
Schistosoma mansoni histone deacetylase 0.0099 0.7191 0.7179
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0131 1 1
Brugia malayi intermediate filament protein 0.003 0.1209 0.1209
Loa Loa (eye worm) DNA-binding protein 0.0017 0.0044 0.0044
Toxoplasma gondii methionine aminopeptidase 0.0131 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.1209 0.1209
Loa Loa (eye worm) intermediate filament protein 0.003 0.1209 0.1209
Brugia malayi metallopeptidase family M24 containing protein 0.0017 0.0044 0.0044
Echinococcus multilocularis histone deacetylase 1 0.0099 0.7191 0.7179
Echinococcus granulosus lamin 0.003 0.1209 0.1171
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0099 0.7191 1
Onchocerca volvulus 0.003 0.1209 0.4913
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0131 1 1
Echinococcus granulosus histone deacetylase 6 0.0044 0.2416 0.2383
Echinococcus multilocularis histone deacetylase 6 0.0044 0.2416 0.2383
Trypanosoma cruzi histone deacetylase, putative 0.0044 0.2416 0.2383
Loa Loa (eye worm) histone deacetylase 11 0.0044 0.2416 0.2416
Loa Loa (eye worm) histone deacetylase 7A 0.0044 0.2416 0.2416
Schistosoma mansoni histone deacetylase 1 2 3 0.0044 0.2416 0.2383
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.1209 0.1209
Echinococcus granulosus intermediate filament protein 0.003 0.1209 0.1171
Loa Loa (eye worm) hypothetical protein 0.0017 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0029 0.1162 0.1162
Loa Loa (eye worm) hypothetical protein 0.0017 0.0044 0.0044
Echinococcus granulosus histone deacetylase 3 0.0099 0.7191 0.7179
Brugia malayi Histone deacetylase family protein 0.0044 0.2416 0.2416
Echinococcus granulosus histone deacetylase 6 0.0044 0.2416 0.2383
Brugia malayi histone deacetylase 11 0.0044 0.2416 0.2416
Trichomonas vaginalis histone deacetylase, putative 0.0099 0.7191 1
Loa Loa (eye worm) initiation factor 2-associated protein 0.0017 0.0044 0.0044
Leishmania major histone deacetylase, putative 0.0044 0.2416 0.2383
Echinococcus multilocularis lamin dm0 0.003 0.1209 0.1171
Treponema pallidum methionine aminopeptidase (map) 0.0131 1 1
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0131 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0099 0.7191 1
Loa Loa (eye worm) methionine aminopeptidase type I 0.0131 1 1
Brugia malayi metallopeptidase family M24 containing protein 0.0017 0.0044 0.0044
Trichomonas vaginalis histone deacetylase, putative 0.0099 0.7191 1
Plasmodium vivax histone deacetylase 1, putative 0.0099 0.7191 0.7179
Loa Loa (eye worm) histone deacetylase 0.0044 0.2416 0.2416
Brugia malayi initiation factor 2-associated protein. 0.0017 0.0044 0.0044
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0131 1 1
Trypanosoma brucei histone deacetylase, putative 0.0044 0.2416 0.2383
Schistosoma mansoni histone deacetylase 4 5 0.0044 0.2416 0.2383
Plasmodium vivax histone deacetylase, putative 0.0044 0.2416 0.2383
Loa Loa (eye worm) hypothetical protein 0.0099 0.7191 0.7191
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0131 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0099 0.7191 1
Leishmania major histone deacetylase, putative 0.0099 0.7191 0.7179
Echinococcus multilocularis histone deacetylase 3 0.0099 0.7191 0.7179
Trypanosoma cruzi histone deacetylase, putative 0.0044 0.2416 0.2383
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0131 1 1
Echinococcus multilocularis histone deacetylase 8 0.0044 0.2416 0.2383
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0131 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0131 1 1
Chlamydia trachomatis methionine aminopeptidase 0.0131 1 1
Echinococcus multilocularis lamin 0.003 0.1209 0.1171
Echinococcus multilocularis histone deacetylase 7 0.0044 0.2416 0.2383
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0131 1 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0131 1 1
Echinococcus granulosus histone deacetylase 1 0.0099 0.7191 0.7179
Echinococcus granulosus histone deacetylase 6 0.0044 0.2416 0.2383
Echinococcus multilocularis musashi 0.003 0.1209 0.1171
Plasmodium vivax histone deacetylase 2, putative 0.0044 0.2416 0.2383

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.14 uM Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay ChEMBL. 21924799
IC50 (binding) = 0.75 uM Inhibition of human HDAC1 expressed in Escherichia coli using fluorogenic substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay ChEMBL. 21924799
IC50 (functional) = 5.83 uM Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT assay ChEMBL. 21924799
IC50 (functional) = 9.16 uM Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 21924799
IC50 (functional) = 13.7 uM Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay ChEMBL. 21924799

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21924799

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.