Detailed information for compound 423619

Basic information

Technical information
  • TDR Targets ID: 423619
  • Name: N-hydroxy-3-[6-oxo-1-(3-phenylpropyl)-2,3-dih ydropyridin-5-yl]propanamide
  • MW: 302.368 | Formula: C17H22N2O3
  • H donors: 2 H acceptors: 3 LogP: 1.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)CCC1=CCCN(C1=O)CCCc1ccccc1
  • InChi: 1S/C17H22N2O3/c20-16(18-22)11-10-15-9-5-13-19(17(15)21)12-4-8-14-6-2-1-3-7-14/h1-3,6-7,9,22H,4-5,8,10-13H2,(H,18,20)
  • InChiKey: QVZVOPUKMAJJHD-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[6-oxo-1-(3-phenylpropyl)-2,3-dihydropyridin-5-yl]propanehydroxamic acid
  • 3-[6-keto-1-(3-phenylpropyl)-2,3-dihydropyridin-5-yl]propanehydroxamic acid
  • N-hydroxy-3-[2-oxo-1-(3-phenylpropyl)-5,6-dihydropyridin-3-yl]propanamide
  • 3-[2-oxo-1-(3-phenylpropyl)-5,6-dihydropyridin-3-yl]propanehydroxamic acid
  • 3-[2-keto-1-(3-phenylpropyl)-5,6-dihydropyridin-3-yl]propanehydroxamic acid

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
Leishmania mexicana histone deacetylase, putative 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
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 multilocularis 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
Schistosoma mansoni histone deacetylase hda2 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
Schistosoma japonicum Histone deacetylase 4, 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
Brugia malayi Histone deacetylase family 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
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 2, 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
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 6, 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
Leishmania mexicana 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 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
Echinococcus granulosus histone deacetylase 6 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
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, 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 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 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 hypothetical 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
Brugia malayi Histone deacetylase family protein 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 7 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 IPR000286,Histone deacetylase superfamily;IPR013838,Beta tubulin, autoregulation binding site,domain-containing 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
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 2, 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 7 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii hypothetical protein 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 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
Theileria parva hypothetical protein 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 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
Leishmania infantum 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
Trichomonas vaginalis conserved hypothetical protein 0.5943 0.2896 0.5
Trypanosoma brucei Metacaspase-4 0.5943 0.2896 0.5
Trichomonas vaginalis conserved hypothetical protein 0.5943 0.2896 0.5
Schistosoma mansoni caspase-3 (C14 family) 1.9864 1 1
Loa Loa (eye worm) hypothetical protein 0.115 0.045 0.124
Echinococcus multilocularis caspase 3 1.3921 0.6967 0.6824
Plasmodium vivax hypothetical protein, conserved 0.5943 0.2896 0.5
Echinococcus multilocularis caspase 2 0.7385 0.3632 0.3332
Trypanosoma cruzi metacaspase 5, putative 0.5943 0.2896 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.5943 0.2896 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.5943 0.2896 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.5943 0.2896 0.5
Echinococcus granulosus caspase 3 1.3921 0.6967 0.6824
Trypanosoma cruzi metacaspase, putative 0.5943 0.2896 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.5943 0.2896 0.5
Loa Loa (eye worm) hypothetical protein 0.7385 0.3632 1
Trypanosoma cruzi metacaspase 5, putative 0.5943 0.2896 0.5
Leishmania major metacaspase, putative 0.5943 0.2896 0.5
Trypanosoma brucei metacaspase MCA2 0.5943 0.2896 0.5
Trypanosoma cruzi metacaspase, putative 0.5943 0.2896 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.5943 0.2896 0.5
Schistosoma mansoni caspase-7 (C14 family) 1.9864 1 1
Trypanosoma brucei metacaspase 5, putative 0.5943 0.2896 0.5
Trypanosoma cruzi metacaspase, putative 0.5943 0.2896 0.5
Echinococcus granulosus caspase 1.9864 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.5943 0.2896 0.5
Trichomonas vaginalis conserved hypothetical protein 0.5943 0.2896 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.5943 0.2896 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.5943 0.2896 0.5
Brugia malayi Cell death protein 3 precursor 0.7385 0.3632 1
Echinococcus multilocularis caspase 1.9864 1 1
Onchocerca volvulus Cell death protein 3 homolog 0.7385 0.3632 1
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.5943 0.2896 0.2561
Plasmodium vivax metacaspase 1, putative 0.5943 0.2896 0.5
Trypanosoma brucei metacaspase MCA3 0.5943 0.2896 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.5943 0.2896 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.5943 0.2896 0.5
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.5943 0.2896 0.7973
Schistosoma mansoni caspase-7 (C14 family) 0.7385 0.3632 0.3332
Plasmodium falciparum metacaspase 1 0.5943 0.2896 0.5
Brugia malayi hypothetical protein 0.115 0.045 0.124
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.5943 0.2896 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.5943 0.2896 0.5
Trypanosoma cruzi metacaspase, putative 0.5943 0.2896 0.5
Trichomonas vaginalis conserved hypothetical protein 0.5943 0.2896 0.5
Echinococcus granulosus caspase 8 0.5943 0.2896 0.2561
Trichomonas vaginalis conserved hypothetical protein 0.5943 0.2896 0.5
Loa Loa (eye worm) hypothetical protein 0.5943 0.2896 0.7973
Echinococcus multilocularis caspase 8 0.5943 0.2896 0.2561
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 1.9864 1 1
Trypanosoma brucei metacaspase 0.5943 0.2896 0.5
Echinococcus granulosus caspase 2 0.7385 0.3632 0.3332
Trichomonas vaginalis conserved hypothetical protein 0.5943 0.2896 0.5
Plasmodium falciparum metacaspase-like protein 0.5943 0.2896 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 0.5 uM Growth inhibition of human MDA-MB-231 cells by SRB assay ChEMBL. 17477518
GI50 (functional) = 0.5 uM Growth inhibition of human MDA-MB-231 cells by SRB assay ChEMBL. 17477518
GI50 (functional) = 0.5 uM Cytotoxicity against human MDA-MB-231 cells ChEMBL. 21256006
GI50 (functional) = 1.17 uM Growth inhibition of ACHN cells by SRB assay ChEMBL. 17477518
GI50 (functional) = 1.17 uM Growth inhibition of ACHN cells by SRB assay ChEMBL. 17477518
GI50 (functional) = 1.17 uM Cytotoxicity against human ACHN cells ChEMBL. 21256006
GI50 (functional) = 3.34 uM Growth inhibition of LOX-IMVI cells by SRB assay ChEMBL. 17477518
GI50 (functional) = 3.34 uM Growth inhibition of LOX-IMVI cells by SRB assay ChEMBL. 17477518
GI50 (functional) = 3.34 uM Cytotoxicity against human LOXIMVI cells ChEMBL. 21256006
GI50 (functional) = 3.79 uM Growth inhibition of NCI-H23 cells by SRB assay ChEMBL. 17477518
GI50 (functional) = 3.79 uM Growth inhibition of NCI-H23 cells by SRB assay ChEMBL. 17477518
GI50 (functional) = 3.79 uM Cytotoxicity against human NCI-H23 cells ChEMBL. 21256006
GI50 (functional) = 4.99 uM Growth inhibition of HCT15 cells by SRB assay ChEMBL. 17477518
GI50 (functional) = 4.99 uM Growth inhibition of HCT15 cells by SRB assay ChEMBL. 17477518
GI50 (functional) = 4.99 uM Cytotoxicity against human HCT15 cells ChEMBL. 21256006
GI50 (functional) = 5.04 uM Growth inhibition of PC3 cells by SRB assay ChEMBL. 17477518
GI50 (functional) = 5.04 uM Growth inhibition of PC3 cells by SRB assay ChEMBL. 17477518
GI50 (functional) = 6.98 uM Cytotoxicity against human PC3 cells ChEMBL. 21256006
IC50 (binding) = 0.27 uM Inhibition of HDAC in HeLa cells by fluorescent activity assay ChEMBL. 17477518
IC50 (binding) = 0.27 uM Inhibition of HDAC in HeLa cells by fluorescent activity assay ChEMBL. 17477518
IC50 (functional) = 1.1 uM Inhibition of LPS-stimulated TNFalpha production in RAW264.7 cells after 24 hrs by ELISA ChEMBL. 17477518
IC50 (functional) = 1.1 uM Inhibition of LPS-stimulated TNFalpha production in RAW264.7 cells after 24 hrs by ELISA ChEMBL. 17477518
IC50 (functional) = 2.71 uM Inhibition of LPS-stimulated NO production in RAW264.7 cells after 24 hrs by ELISA ChEMBL. 17477518
IC50 (functional) = 2.71 uM Inhibition of LPS-stimulated NO production in RAW264.7 cells after 24 hrs by ELISA ChEMBL. 17477518
Papp (ADMET) = 17.5 10'6cm/s Apparent permeability across human Caco2 cells ChEMBL. 21256006

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 17477518

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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