Detailed information for compound 1498262

Basic information

Technical information
  • TDR Targets ID: 1498262
  • Name: [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino] -2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]p yrimidine-2-carboxylate
  • MW: 391.286 | Formula: C16H11F2N5O5
  • H donors: 1 H acceptors: 5 LogP: 2.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc2c(c1)OC(O2)(F)F)COC(=O)c1nn2c(n1)nccc2C
  • InChi: 1S/C16H11F2N5O5/c1-8-4-5-19-15-21-13(22-23(8)15)14(25)26-7-12(24)20-9-2-3-10-11(6-9)28-16(17,18)27-10/h2-6H,7H2,1H3,(H,20,24)
  • InChiKey: OUBLECTUPVMCNI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxo-ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
  • 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] ester
  • 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-keto-ethyl] ester
  • SMR000152952
  • T5278675
  • MLS000565785
  • ZINC03411671

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 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
Schistosoma mansoni ap endonuclease 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
Loa Loa (eye worm) exodeoxyribonuclease III family 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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Echinococcus granulosus 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
Entamoeba histolytica exodeoxyribonuclease III, 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Brugia malayi 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
Trypanosoma congolense 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 yoelii putative AP endonuclease-related 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
Cryptosporidium parvum conserved 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
Neospora caninum 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein 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 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 infantum apurinic/apyrimidinic endonuclease-redox protein 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Echinococcus multilocularis 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0043 0.0258 0.2405
Brugia malayi hypothetical protein 0.0109 0.1071 1
Schistosoma mansoni amine oxidase 0.0109 0.1071 0.1071
Mycobacterium ulcerans dehydrogenase 0.0109 0.1071 0.1071
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.1071 1
Schistosoma mansoni hypothetical protein 0.0043 0.0258 0.0258
Loa Loa (eye worm) hypothetical protein 0.0109 0.1071 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0109 0.1071 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0109 0.1071 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.1071 1
Plasmodium vivax hypothetical protein, conserved 0.0109 0.1071 1
Toxoplasma gondii histone lysine-specific demethylase 0.0109 0.1071 1
Brugia malayi SWIRM domain containing protein 0.0109 0.1071 1
Echinococcus multilocularis 0.0109 0.1071 0.1071
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0258 0.0258
Trypanosoma cruzi UDP-galactopyranose mutase 0.0109 0.1071 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0258 0.0298
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.1071 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0109 0.1071 1
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0719 0.8647 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0828 1 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0828 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0109 0.1071 0.1238
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0109 0.1071 0.1071
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0109 0.1071 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0109 0.1071 0.1071
Echinococcus granulosus lysine specific histone demethylase 1A 0.0109 0.1071 0.1238
Mycobacterium tuberculosis Conserved hypothetical protein 0.0109 0.1071 0.1238
Loa Loa (eye worm) hypothetical protein 0.0109 0.1071 1
Entamoeba histolytica hypothetical protein 0.0043 0.0258 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0109 0.1071 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0109 0.1071 0.1071
Entamoeba histolytica hypothetical protein 0.0043 0.0258 1
Entamoeba histolytica hypothetical protein 0.0043 0.0258 1
Mycobacterium ulcerans oxidoreductase 0.0109 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0109 0.1071 1
Entamoeba histolytica hypothetical protein 0.0043 0.0258 1
Echinococcus granulosus protoporphyrinogen oxidase 0.0719 0.8647 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0109 0.1071 0.1238
Schistosoma mansoni amine oxidase 0.0109 0.1071 0.1071
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0258 0.0258
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0109 0.1071 0.1071
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0109 0.1071 1
Mycobacterium ulcerans monoamine oxidase 0.0109 0.1071 0.1071
Onchocerca volvulus 0.0109 0.1071 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0023 0 0.5
Leishmania major UDP-galactopyranose mutase 0.0109 0.1071 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0828 1 1
Plasmodium vivax hypothetical protein, conserved 0.0109 0.1071 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0109 0.1071 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0828 1 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0109 0.1071 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 8.912509381 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 1.4581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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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