Detailed information for compound 1582812

Basic information

Technical information
  • TDR Targets ID: 1582812
  • Name: N-[(Z)-1-(4-fluorophenyl)-3-(3-morpholin-4-yl propylamino)-3-oxoprop-1-en-2-yl]-4-methylben zamide
  • MW: 425.496 | Formula: C24H28FN3O3
  • H donors: 2 H acceptors: 2 LogP: 3.16 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)/C=C(/C(=O)NCCCN1CCOCC1)\NC(=O)c1ccc(cc1)C
  • InChi: 1S/C24H28FN3O3/c1-18-3-7-20(8-4-18)23(29)27-22(17-19-5-9-21(25)10-6-19)24(30)26-11-2-12-28-13-15-31-16-14-28/h3-10,17H,2,11-16H2,1H3,(H,26,30)(H,27,29)/b22-17-
  • InChiKey: XIHBIUUFLQQPKT-XLNRJJMWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(Z)-2-(4-fluorophenyl)-1-(3-morpholinopropylcarbamoyl)vinyl]-4-methyl-benzamide
  • N-[(Z)-2-(4-fluorophenyl)-1-[(3-morpholinopropylamino)-oxomethyl]vinyl]-4-methylbenzamide
  • N-[(Z)-1-(4-fluorophenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxo-prop-1-en-2-yl]-4-methyl-benzamide
  • BAS 02234961
  • BIM-0002421.P001
  • MLS000687825
  • SMR000284867

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
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
Echinococcus granulosus alpha glucosidase 0.0315 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.1798 1
Entamoeba histolytica hypothetical protein 0.0075 0.1798 0.1798
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.1798 1
Mycobacterium ulcerans glycogen branching protein 0.0075 0.1798 0.1798
Mycobacterium leprae Putative uncharacterized protein ML2045 0.0315 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.1798 0.1798
Echinococcus granulosus trehalose 6 phosphate hydrolase 0.0075 0.1798 0.1798
Entamoeba histolytica alpha-amylase, putative 0.0075 0.1798 0.1798
Mycobacterium tuberculosis Probable glucanase GlgE 0.0075 0.1798 0.1798
Loa Loa (eye worm) alpha amylase 0.0315 1 1
Mycobacterium ulcerans maltooligosyltrehalose synthase TreX 0.0075 0.1798 0.1798
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.1798 1
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas 0.0315 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0 0.5
Mycobacterium ulcerans trehalose synthase TreS 0.0315 1 1
Schistosoma mansoni alpha-amylase 0.0315 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.1798 1
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0075 0.1798 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1284 0.1284
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0315 1 1
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.1798 1
Schistosoma mansoni hypothetical protein 0.0075 0.1798 0.1798
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0 0.5
Entamoeba histolytica beta/alpha-amylase precursor, putative 0.0075 0.1798 0.1798
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1284 0.1284
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.1798 1
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.1798 1
Entamoeba histolytica 1,4-alpha-glucan branching enzyme, putative 0.0075 0.1798 0.1798
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.1798 1
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.1798 1
Schistosoma mansoni starch branching enzyme II 0.0075 0.1798 0.1798
Mycobacterium ulcerans glycosidase 0.0075 0.1798 0.1798
Entamoeba histolytica alpha-amylase, putative 0.0075 0.1798 0.1798
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.0075 0.1798 0.1798
Entamoeba histolytica alpha-amylase family protein 0.0075 0.1798 0.1798
Echinococcus multilocularis trehalose 6 phosphate hydrolase 0.0075 0.1798 0.1798
Toxoplasma gondii Alpha-amylase AMY3, putative 0.0075 0.1798 1
Echinococcus multilocularis alpha glucosidase 0.0315 1 1
Schistosoma mansoni alpha-amylase 0.0315 1 1
Mycobacterium tuberculosis 1,4-alpha-glucan branching enzyme GlgB (glycogen branching enzyme) 0.0075 0.1798 0.1798
Schistosoma mansoni alpha-amylase 0.0315 1 1
Mycobacterium ulcerans trehalose synthase TreS 0.0075 0.1798 0.1798
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0075 0.1798 0.1798
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.1798 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0632 0.0632
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.0075 0.1798 0.1798
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1284 0.1284
Schistosoma mansoni alpha-amylase 0.0315 1 1
Toxoplasma gondii glycosyltransferase 0.0075 0.1798 1
Trichomonas vaginalis starch branching enzyme II, putative 0.0075 0.1798 1
Loa Loa (eye worm) alpha amylase 0.0315 1 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.1798 1
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.1798 1
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0075 0.1798 1
Mycobacterium tuberculosis Maltooligosyltrehalose trehalohydrolase TreZ 0.0075 0.1798 0.1798
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.1798 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Mycobacterium tuberculosis Trehalose synthase TreS 0.0315 1 1
Entamoeba histolytica 1,4-alpha-glucan branching enzyme, putative 0.0075 0.1798 0.1798
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Trichomonas vaginalis amylase, putative 0.0075 0.1798 1
Entamoeba histolytica oligo-1,6-glucosidase, putative 0.0315 1 1
Trichomonas vaginalis amylase, putative 0.0075 0.1798 1
Trichomonas vaginalis amylase, putative 0.0075 0.1798 1
Trichomonas vaginalis alpha-amylase, putative 0.0075 0.1798 1
Entamoeba histolytica alpha-amylase family protein 0.0075 0.1798 0.1798
Trichomonas vaginalis amylase, putative 0.0075 0.1798 1
Entamoeba histolytica alpha-amylase family protein 0.0075 0.1798 0.1798
Mycobacterium ulcerans maltooligosyltrehalose synthase TreY 0.0075 0.1798 0.1798
Entamoeba histolytica alpha-amylase family protein 0.0075 0.1798 0.1798
Schistosoma mansoni hypothetical protein 0.0041 0.0632 0.0632
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1284 0.1284
Schistosoma mansoni alpha-amylase 0.0315 1 1
Mycobacterium tuberculosis Maltooligosyltrehalose synthase TreY 0.0075 0.1798 0.1798
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0075 0.1798 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0632 0.0632
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0075 0.1798 0.5
Mycobacterium ulcerans maltooligosyltrehalose trehalohydrolase, TreZ 0.0075 0.1798 0.1798
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Chlamydia trachomatis glycogen hydrolase 0.0075 0.1798 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7667 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

No literature references available for this target.

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