Detailed information for compound 1483365

Basic information

Technical information
  • TDR Targets ID: 1483365
  • Name: N-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-yleth yl)sulfanyl-3H-pyrimidin-5-yl]-2-fluorobenzam ide
  • MW: 405.447 | Formula: C18H20FN5O3S
  • H donors: 3 H acceptors: 5 LogP: 1.99 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCCC1)CSc1nc(N)c(c(n1)O)NC(=O)c1ccccc1F
  • InChi: 1S/C18H20FN5O3S/c19-12-7-3-2-6-11(12)16(26)21-14-15(20)22-18(23-17(14)27)28-10-13(25)24-8-4-1-5-9-24/h2-3,6-7H,1,4-5,8-10H2,(H,21,26)(H3,20,22,23,27)
  • InChiKey: YDEWCQLRMAWOHK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-amino-6-oxo-2-[2-oxo-2-(1-piperidyl)ethyl]sulfanyl-3H-pyrimidin-5-yl]-2-fluoro-benzamide
  • N-[4-amino-6-oxo-2-[[2-oxo-2-(1-piperidyl)ethyl]thio]-3H-pyrimidin-5-yl]-2-fluorobenzamide
  • N-[4-amino-6-keto-2-[(2-keto-2-piperidino-ethyl)thio]-3H-pyrimidin-5-yl]-2-fluoro-benzamide
  • N-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-yl-ethyl)sulfanyl-3H-pyrimidin-5-yl]-2-fluoro-benzamide
  • ZINC05081354

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Cryptosporidium parvum conserved hypothetical protein 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
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein 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
Entamoeba histolytica exodeoxyribonuclease III, 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
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania braziliensis 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic 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
Toxoplasma gondii exonuclease III APE 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Brugia malayi exodeoxyribonuclease III family protein 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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Schistosoma mansoni ap endonuclease 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
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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
Plasmodium falciparum dihydroorotate dehydrogenase 0.0342 1 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0418 0.0418
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0342 1 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0418 0.0418
Echinococcus multilocularis hexokinase 0.0078 0.1736 0.4479
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0342 1 1
Brugia malayi Hexokinase family protein 0.0049 0.0824 0.0824
Loa Loa (eye worm) hypothetical protein 0.0053 0.0958 0.1336
Brugia malayi hexokinase 0.0078 0.1736 0.1736
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0418 0.1079
Onchocerca volvulus 0.0286 0.8255 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0342 1 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0131 0.3395 0.3395
Loa Loa (eye worm) hexokinase 0.0049 0.0824 0.115
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0133 0.3471 0.4204
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0418 0.0418
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0146 0.3876 0.3876
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Trypanosoma brucei hexokinase 0.0078 0.1736 0.1736
Entamoeba histolytica hexokinase 1 0.0078 0.1736 0.5002
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0133 0.3471 0.4204
Trypanosoma cruzi oligopeptidase b 0.0058 0.1113 0.1113
Trypanosoma brucei oligopeptidase b 0.0058 0.1113 0.1113
Trypanosoma brucei hexokinase, putative 0.0078 0.1736 0.1736
Trypanosoma brucei prolyl endopeptidase 0.0146 0.3876 0.3876
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0377 0.0971
Loa Loa (eye worm) hexokinase 0.0078 0.1736 0.2422
Trichomonas vaginalis set domain proteins, putative 0.0286 0.8255 1
Brugia malayi prolyl oligopeptidase family protein 0.0146 0.3876 0.3876
Toxoplasma gondii prolyl endopeptidase 0.0146 0.3876 0.3876
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0133 0.3471 0.4204
Loa Loa (eye worm) hexokinase 0.0024 0.0046 0.0064
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0342 1 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0133 0.3471 0.3471
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0133 0.3471 0.4204
Onchocerca volvulus Hexokinase homolog 0.0049 0.0824 0.0518
Schistosoma mansoni dihydroorotate dehydrogenase 0.0342 1 1
Loa Loa (eye worm) hexokinase type II 0.0078 0.1736 0.2422
Loa Loa (eye worm) hypothetical protein 0.0146 0.3876 0.5409
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0058 0.1113 0.1113
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0133 0.3471 0.8954
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0418 0.1079
Brugia malayi Hexokinase family protein 0.0024 0.0046 0.0046
Echinococcus multilocularis prolyl endopeptidase 0.0146 0.3876 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0342 1 1
Entamoeba histolytica hexokinase 2 0.0078 0.1736 0.5002
Onchocerca volvulus 0.0078 0.1736 0.1682
Loa Loa (eye worm) hypothetical protein 0.0025 0.0066 0.0093
Plasmodium falciparum hexokinase 0.0078 0.1736 0.1736
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0418 0.1079
Onchocerca volvulus Prolyl endopeptidase homolog 0.0146 0.3876 0.4413
Loa Loa (eye worm) hypothetical protein 0.0025 0.0066 0.0093
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0146 0.3876 0.3876
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0342 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.7167 0.7167
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0342 1 1
Loa Loa (eye worm) hexokinase 0.0078 0.1736 0.2422
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0058 0.1113 0.1113
Mycobacterium tuberculosis Probable peptidase 0.0058 0.1113 0.1113
Trypanosoma brucei prolyl oligopeptidase, putative 0.0058 0.1113 0.1113
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0133 0.3471 1
Echinococcus granulosus hexokinase 0.0078 0.1736 0.4479
Trypanosoma cruzi oligopeptidase b 0.0058 0.1113 0.1113
Trypanosoma cruzi prolyl endopeptidase 0.0146 0.3876 0.3876
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0133 0.3471 0.4204
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0058 0.1113 0.1113
Schistosoma mansoni hexokinase 0.0078 0.1736 0.1736
Trypanosoma cruzi hexokinase, putative 0.0078 0.1736 0.1736
Leishmania major hexokinase, putative 0.0078 0.1736 0.1736
Onchocerca volvulus 0.0078 0.1736 0.1682
Leishmania major hexokinase, putative 0.0078 0.1736 0.1736
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0133 0.3471 0.8954
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0418 0.0418
Leishmania major dihydroorotate dehydrogenase 0.0342 1 1
Brugia malayi Hexokinase family protein 0.0078 0.1736 0.1736
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0133 0.3471 0.4204
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0418 0.0418
Onchocerca volvulus 0.0078 0.1736 0.1682
Echinococcus granulosus hexokinase type 2 0.0078 0.1736 0.4479
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.7167 1
Echinococcus multilocularis hexokinase type 2 0.0078 0.1736 0.4479
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0342 1 1
Trypanosoma cruzi hexokinase, putative 0.0078 0.1736 0.1736
Onchocerca volvulus 0.0049 0.0824 0.0518
Plasmodium vivax hexokinase, putative 0.0078 0.1736 0.1736
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0058 0.1113 0.1113
Brugia malayi hexokinase type II 0.0025 0.0066 0.0066
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0146 0.3876 0.3876
Leishmania major oligopeptidase b 0.0058 0.1113 0.1113
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0133 0.3471 0.3471
Echinococcus granulosus hexokinase 0.0078 0.1736 0.4479
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0342 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0418 0.0418
Trypanosoma brucei hexokinase 0.0078 0.1736 0.1736
Treponema pallidum hexokinase (hxk) 0.0078 0.1736 1
Toxoplasma gondii hexokinase 0.0078 0.1736 0.1736
Loa Loa (eye worm) hypothetical protein 0.0036 0.0418 0.0583
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0058 0.1113 0.1113
Echinococcus multilocularis hexokinase 0.0078 0.1736 0.4479
Echinococcus granulosus prolyl endopeptidase 0.0146 0.3876 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0342 1 1
Echinococcus granulosus hexokinase 0.0078 0.1736 0.4479
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0133 0.3471 0.8954
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0058 0.1113 0.1113
Echinococcus multilocularis hexokinase 0.0078 0.1736 0.4479
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0342 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0418 0.0418
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0133 0.3471 0.8954

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 4.7444 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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