Detailed information for compound 975765

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.553 | Formula: C24H26N4O3S
  • H donors: 2 H acceptors: 5 LogP: 3.24 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)S(=O)(=O)N[C@H](c1ncc([nH]1)c1ccccc1)CCCCCC(=O)C
  • InChi: 1S/C24H26N4O3S/c1-18(29)8-4-2-7-11-22(24-26-17-23(27-24)20-9-5-3-6-10-20)28-32(30,31)21-14-12-19(16-25)13-15-21/h3,5-6,9-10,12-15,17,22,28H,2,4,7-8,11H2,1H3,(H,26,27)/t22-/m0/s1
  • InChiKey: OYPJEYZKKZABKM-QFIPXVFZSA-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
Cryptosporidium parvum histone deacetylase HDA2/Rpd3p 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
Brugia malayi histone deacetylase 3 (HD3) 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 infantum histone deacetylase, 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
Leishmania major 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
Neospora caninum hypothetical protein 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
Schistosoma japonicum ko:K01463 Hdac3 [EC:3.5.1.-], 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
Schistosoma mansoni 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
Trichomonas vaginalis 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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
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
Entamoeba histolytica histone deacetylase, putative 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
Leishmania infantum 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
Neospora caninum 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
Trichomonas vaginalis 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 major histone deacetylase, 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
Echinococcus multilocularis histone deacetylase 3 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
Plasmodium vivax histone deacetylase 1, putative 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
Babesia bovis 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
Loa Loa (eye worm) hypothetical protein 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 granulosus histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Giardia lamblia 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 hominis 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
Trypanosoma congolense histone deacetylase-like 1 protein, 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
Theileria parva 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
Echinococcus granulosus 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
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
Trichomonas vaginalis histone deacetylase 1, 2 ,3, 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
Plasmodium berghei histone deacetylase 1, 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
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0084 0.1186 0.0431
Loa Loa (eye worm) hypothetical protein 0.0495 1 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.1042 0.1021
Echinococcus multilocularis histone deacetylase 3 0.0077 0.1042 0.1021
Echinococcus granulosus BC026374 protein S09 family 0.0084 0.1186 0.1186
Trypanosoma cruzi histone deacetylase 1, putative 0.0077 0.1042 0.5
Leishmania major histone deacetylase, putative 0.0077 0.1042 0.5
Onchocerca volvulus 0.0084 0.1186 0.2666
Toxoplasma gondii histone deacetylase HDAC2 0.0077 0.1042 1
Brugia malayi Carboxylesterase family protein 0.0084 0.1186 0.1166
Onchocerca volvulus 0.0084 0.1186 0.2666
Echinococcus granulosus acetylcholinesterase 0.0495 1 1
Echinococcus granulosus histone deacetylase 3 0.0077 0.1042 0.1042
Echinococcus multilocularis geminin 0.0167 0.2965 0.2948
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0084 0.1186 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0084 0.1186 0.1166
Schistosoma mansoni acetylcholinesterase 0.0084 0.1186 0.1166
Echinococcus granulosus geminin 0.0167 0.2965 0.2965
Loa Loa (eye worm) hypothetical protein 0.0495 1 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.1186 0.1166
Echinococcus granulosus para nitrobenzyl esterase 0.0084 0.1186 0.1186
Trypanosoma cruzi histone deacetylase 1, putative 0.0077 0.1042 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.1186 0.1166
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0084 0.1186 0.1166
Brugia malayi Carboxylesterase family protein 0.0495 1 1
Echinococcus multilocularis neuroligin 0.0084 0.1186 0.1166
Trichomonas vaginalis spcc417.12 protein, putative 0.0084 0.1186 0.0431
Schistosoma mansoni histone deacetylase 0.0077 0.1042 0.1021
Echinococcus granulosus carboxylesterase 5A 0.0495 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0495 1 1
Onchocerca volvulus 0.0084 0.1186 0.2666
Brugia malayi Carboxylesterase family protein 0.0084 0.1186 0.1166
Brugia malayi Histone deacetylase 1 0.0077 0.1042 0.1021
Onchocerca volvulus 0.0084 0.1186 0.2666
Onchocerca volvulus 0.0233 0.4385 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0084 0.1186 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0084 0.1186 0.1166
Echinococcus multilocularis para nitrobenzyl esterase 0.0084 0.1186 0.1166
Brugia malayi histone deacetylase 3 (HD3) 0.0077 0.1042 0.1021
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0084 0.1186 0.1166
Entamoeba histolytica histone deacetylase, putative 0.0077 0.1042 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.1186 0.1166
Loa Loa (eye worm) histone deacetylase 3 0.0077 0.1042 0.1021
Brugia malayi Carboxylesterase family protein 0.0084 0.1186 0.1166
Loa Loa (eye worm) hypothetical protein 0.0084 0.1186 0.1166
Echinococcus multilocularis acetylcholinesterase 0.0495 1 1
Echinococcus granulosus neuroligin 0.0084 0.1186 0.1186
Loa Loa (eye worm) carboxylesterase 0.0495 1 1
Trypanosoma brucei histone deacetylase 1 0.0077 0.1042 0.5
Brugia malayi histone deacetylase 1 (HD1) 0.0077 0.1042 0.1021
Plasmodium falciparum histone deacetylase 1 0.0077 0.1042 0.5
Plasmodium vivax histone deacetylase 1, putative 0.0077 0.1042 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0084 0.1186 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0084 0.1186 0.1166
Loa Loa (eye worm) histone deacetylase 1 0.0077 0.1042 0.1021
Trichomonas vaginalis set domain proteins, putative 0.0233 0.4385 1
Toxoplasma gondii histone deacetylase HDAC3 0.0077 0.1042 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.1186 0.1166
Schistosoma mansoni histone deacetylase 0.0077 0.1042 0.1021
Schistosoma mansoni hypothetical protein 0.0051 0.0484 0.0462
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0084 0.1186 0.1166
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0084 0.1186 0.1186
Loa Loa (eye worm) carboxylesterase 0.0084 0.1186 0.1166
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0023 0.0023
Schistosoma mansoni hypothetical protein 0.0167 0.2965 0.2948
Brugia malayi Pre-SET motif family protein 0.0205 0.3779 0.3765
Brugia malayi hypothetical protein 0.0084 0.1186 0.1166
Loa Loa (eye worm) carboxylesterase 0.0084 0.1186 0.1166
Giardia lamblia Histone deacetylase 0.0077 0.1042 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0495 1 1
Leishmania major histone deacetylase, putative 0.0077 0.1042 0.5
Echinococcus multilocularis histone deacetylase 1 0.0077 0.1042 0.1021
Schistosoma mansoni neuroligin 3 (S09 family) 0.0084 0.1186 0.1166
Mycobacterium tuberculosis Carboxylesterase LipT 0.0084 0.1186 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.1186 0.1166
Echinococcus multilocularis acetylcholinesterase 0.0495 1 1
Schistosoma mansoni hypothetical protein 0.0167 0.2965 0.2948
Echinococcus granulosus acetylcholinesterase 0.0495 1 1
Onchocerca volvulus 0.0084 0.1186 0.2666
Echinococcus granulosus histone deacetylase 1 0.0077 0.1042 0.1042
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.3779 0.3765
Brugia malayi Carboxylesterase family protein 0.0084 0.1186 0.1166
Loa Loa (eye worm) hypothetical protein 0.0084 0.1186 0.1166
Loa Loa (eye worm) acetylcholinesterase 1 0.0495 1 1
Schistosoma mansoni gliotactin 0.0084 0.1186 0.1166

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 180 nM Inhibition of human recombinant C-terminally flag tagged HDAC1 ChEMBL. 18809328
IC50 (functional) = 1200 nM Antiproliferative activity against human HeLa cells after 72 hrs by celltiter-blue viability assay ChEMBL. 18809328

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18809328

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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