Detailed information for compound 264038

Basic information

Technical information
  • TDR Targets ID: 264038
  • Name: N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl] phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piper azin-1-yl]benzamide
  • MW: 471.551 | Formula: C27H29N5O3
  • H donors: 3 H acceptors: 4 LogP: 2.26 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)/C=C/c1ccc(cc1)CNC(=O)c1ccc(cc1)N1CCN(CC1)Cc1cccnc1
  • InChi: 1S/C27H29N5O3/c33-26(30-35)12-7-21-3-5-22(6-4-21)19-29-27(34)24-8-10-25(11-9-24)32-16-14-31(15-17-32)20-23-2-1-13-28-18-23/h1-13,18,35H,14-17,19-20H2,(H,29,34)(H,30,33)/b12-7+
  • InChiKey: UDUAOYPQRSHOQL-KPKJPENVSA-N  

Network

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Synonyms

  • N-[[4-[(E)-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methyl]-4-[4-(3-pyridylmethyl)piperazin-1-yl]benzamide
  • N-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(3-pyridylmethyl)-1-piperazinyl]benzamide
  • N-[[4-[(E)-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide
  • N-[4-[(E)-3-(hydroxyamino)-3-keto-prop-1-enyl]benzyl]-4-[4-(3-pyridylmethyl)piperazino]benzamide
  • N-[4-[(E)-3-(hydroxyamino)-3-keto-prop-1-enyl]benzyl]-4-[4-(3-pyridylmethyl)piperazin-1-yl]benzamide

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
Plasmodium yoelii Histone deacetylase family, 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 congolense histone deacetylase, 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
Echinococcus multilocularis histone deacetylase 6 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
Cryptosporidium hominis 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
Leishmania infantum 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 donovani 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
Trypanosoma cruzi 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
Babesia bovis histone deacetylase, putative 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
Trypanosoma brucei histone deacetylase 3 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
Schistosoma japonicum Histone deacetylase 10, 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 infantum 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
Theileria parva hypothetical protein 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
Loa Loa (eye worm) histone deacetylase 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
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 mexicana 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
Neospora caninum 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
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis 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
Schistosoma japonicum Histone deacetylase 6, 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
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
Brugia malayi Histone deacetylase family 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
Echinococcus granulosus histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum hypothetical protein 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
Leishmania major histone deacetylase, 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
Loa Loa (eye worm) histone deacetylase 7A 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 knowlesi histone deacetylase 2, 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 4, 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 falciparum histone deacetylase, 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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma japonicum Histone deacetylase 10, 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
Leishmania donovani histone deacetylase, putative 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
Theileria parva hypothetical protein 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
Schistosoma mansoni histone deacetylase hda2 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 major histone deacetylase, 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

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 penicillin-binding protein, putative 0.0072 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0072 0 0.5
Toxoplasma gondii ABC1 family protein 0.0072 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0 0.5
Onchocerca volvulus 0.0072 0 0.5
Brugia malayi beta-lactamase family protein 0.0072 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0 0.5
Leishmania major hypothetical protein, conserved 0.0072 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0072 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0 0.5
Trypanosoma brucei beta lactamase 0.038 0.4283 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0072 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0072 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0 0.5
Brugia malayi beta-lactamase 0.0072 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0 0.5
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0791 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0 0.5
Brugia malayi beta-lactamase family protein 0.0072 0 0.5
Trichomonas vaginalis esterase, putative 0.0072 0 0.5
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.038 0.4283 1
Onchocerca volvulus 0.0072 0 0.5
Onchocerca volvulus 0.0072 0 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0 0.5
Loa Loa (eye worm) beta-lactamase 0.0072 0 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0072 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0457 0.5358 0.5358
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.038 0.4283 0.4283
Mycobacterium ulcerans lipoprotein LpqF 0.038 0.4283 0.4283

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 569.97 nM Inhibitory activity against Histone deacetylase (HDAC) from SNU-16 (human gastric adenocarcinoma) cells ChEMBL. 14667227
IC50 (binding) = 569.97 nM Inhibitory activity against Histone deacetylase (HDAC) from SNU-16 (human gastric adenocarcinoma) cells ChEMBL. 14667227
IC50 (functional) = 0.27 uM Compound was tested for antiproliferative activity against human SK-BR-3 cancer cell lines ChEMBL. 14667227
IC50 (functional) = 0.27 uM Compound was tested for antiproliferative activity against human SK-BR-3 cancer cell lines ChEMBL. 14667227
IC50 (functional) = 1.65 uM Compound was tested for antiproliferative activity against human A549 cancer cell lines using MTT assay ChEMBL. 14667227
IC50 (functional) = 1.65 uM Compound was tested for antiproliferative activity against human A549 cancer cell lines using MTT assay ChEMBL. 14667227
IC50 (functional) = 2.94 uM Compound was tested for antiproliferative activity against human MKN45 cancer cell lines ChEMBL. 14667227
IC50 (functional) = 2.94 uM Compound was tested for antiproliferative activity against human MKN45 cancer cell lines ChEMBL. 14667227

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 14667227

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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