Detailed information for compound 1446004

Basic information

Technical information
  • TDR Targets ID: 1446004
  • Name: [2-oxo-2-(pyridin-2-ylamino)ethyl] 2-[(4-meth yl-2,6-dioxo-3H-pyrimidin-5-yl)methylsulfanyl ]acetate
  • MW: 364.376 | Formula: C15H16N4O5S
  • H donors: 3 H acceptors: 7 LogP: 1.09 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OCC(=O)Nc1ccccn1)CSCc1c(C)nc(nc1O)O
  • InChi: 1S/C15H16N4O5S/c1-9-10(14(22)19-15(23)17-9)7-25-8-13(21)24-6-12(20)18-11-4-2-3-5-16-11/h2-5H,6-8H2,1H3,(H,16,18,20)(H2,17,19,22,23)
  • InChiKey: KIFOPHXGIGLUSY-UHFFFAOYSA-N  

Network

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Synonyms

  • [2-oxo-2-(2-pyridylamino)ethyl] 2-[(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)methylsulfanyl]acetate
  • 2-[(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)methylthio]acetic acid [2-oxo-2-(2-pyridylamino)ethyl] ester
  • 2-[(2,4-diketo-6-methyl-1H-pyrimidin-5-yl)methylthio]acetic acid [2-keto-2-(2-pyridylamino)ethyl] ester
  • [2-oxo-2-(pyridin-2-ylamino)ethyl] 2-[(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)methylsulfanyl]ethanoate
  • BAS 02989196
  • ZINC04116901
  • MLS000713757
  • SMR000273238
  • EU-0009603

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Leishmania major apurinic/apyrimidinic endonuclease-redox 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
Plasmodium yoelii putative AP endonuclease-related 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 mansoni ap 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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Cryptosporidium parvum conserved hypothetical protein 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
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum threonine--tRNA ligase 0.0076 0.8494 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0631 0.0631
Giardia lamblia Threonyl-tRNA synthetase 0.0076 0.8494 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0631 0.0631
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0087 1 1
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0087 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0631 0.0631
Chlamydia trachomatis threonine--tRNA ligase 0.0087 1 1
Schistosoma mansoni threonyl-tRNA synthetase 0.0069 0.7416 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0631 0.0631
Trichomonas vaginalis threonyl-tRNA synthetase, putative 0.0076 0.8494 1
Treponema pallidum threonyl-tRNA synthetase 0.0076 0.8494 1
Echinococcus granulosus Threonyl tRNA synthetase C 0.0087 1 1
Mycobacterium tuberculosis Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase)(ThrRS) (threonine-tRNA ligase) 0.0076 0.8494 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0631 0.0631
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0631 0.0743
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0631 0.0743
Mycobacterium leprae Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase) (ThrRS) (Threonine-tRNA ligase) 0.0076 0.8494 1
Schistosoma mansoni ap endonuclease 0.0023 0.0631 0.0851
Plasmodium vivax threonine--tRNA ligase, putative 0.0076 0.8494 1
Leishmania major threonyl-tRNA synthetase, putative 0.0087 1 1
Trypanosoma brucei threonyl-tRNA synthetase, putative 0.0087 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0631 0.0743
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0631 0.0743
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0631 0.0631
Mycobacterium ulcerans threonyl-tRNA synthetase 0.0076 0.8494 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0631 0.0743
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0631 0.0743
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0631 0.0631
Entamoeba histolytica threonyl-tRNA synthetase, putative 0.0076 0.8494 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0631 0.0631
Toxoplasma gondii exonuclease III APE 0.0023 0.0631 0.0743
Wolbachia endosymbiont of Brugia malayi threonyl-tRNA synthetase 0.0076 0.8494 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0631 0.0743
Echinococcus multilocularis Threonyl tRNA synthetase, C 0.0087 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0631 0.0743
Schistosoma mansoni ap endonuclease 0.0023 0.0631 0.0851
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0631 0.0743
Toxoplasma gondii threonyl-tRNA synthetase family protein 0.0076 0.8494 1
Loa Loa (eye worm) threonyl-tRNA synthetase 0.0087 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.2818 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3981 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 1 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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