Detailed information for compound 1344141

Basic information

Technical information
  • TDR Targets ID: 1344141
  • Name: 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl- 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrro l-3-yl]ethanone
  • MW: 401.483 | Formula: C19H23N5O3S
  • H donors: 1 H acceptors: 5 LogP: 2.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCC(n1c(C)cc(c1C)C(=O)CSc1nnnn1c1ccc(cc1)O)C
  • InChi: 1S/C19H23N5O3S/c1-12-9-17(14(3)23(12)13(2)10-27-4)18(26)11-28-19-20-21-22-24(19)15-5-7-16(25)8-6-15/h5-9,13,25H,10-11H2,1-4H3
  • InChiKey: WVUNHPCGQRMYGU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-1-[1-(2-methoxy-1-methyl-ethyl)-2,5-dimethyl-pyrrol-3-yl]ethanone
  • 2-[[1-(4-hydroxyphenyl)-5-tetrazolyl]thio]-1-[1-(2-methoxy-1-methylethyl)-2,5-dimethyl-3-pyrrolyl]ethanone
  • 2-[[1-(4-hydroxyphenyl)tetrazol-5-yl]thio]-1-[1-(2-methoxy-1-methyl-ethyl)-2,5-dimethyl-pyrrol-3-yl]ethanone
  • 2-[[1-(4-hydroxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethyl-pyrrol-3-yl]ethanone
  • MLS000761428
  • SMR000370327

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
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
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 pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni ap endonuclease 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
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii exonuclease III APE 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 brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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 falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
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 yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis 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 pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
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) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyruvate kinase pyruvate kinase, muscle 605 aa 521 aa 34.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ap endonuclease 0.0023 0.0894 0.0894
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.8611 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0894 0.0894
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.8611 1
Trypanosoma brucei pyruvate kinase 1 0.004 0.8611 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 1
Echinococcus multilocularis pyruvate kinase 0.004 0.8611 0.8611
Plasmodium falciparum pyruvate kinase 0.004 0.8611 1
Schistosoma mansoni pyruvate kinase 0.004 0.8611 0.8611
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.8611 1
Entamoeba histolytica pyruvate kinase, putative 0.0028 0.3258 0.2596
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.8611 1
Mycobacterium ulcerans pyruvate kinase 0.004 0.8611 1
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.8611 0.5
Echinococcus granulosus pyruvate kinase 0.004 0.8611 0.8611
Entamoeba histolytica hypothetical protein 0.0043 1 1
Echinococcus granulosus pyruvate kinase 0.004 0.8611 0.8611
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 1 1
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.8611 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0894 0.5
Echinococcus multilocularis pyruvate kinase 0.004 0.8611 0.8611
Loa Loa (eye worm) hypothetical protein 0.0028 0.3258 0.3064
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0894 0.1038
Echinococcus multilocularis pyruvate kinase 0.0032 0.4884 0.4884
Loa Loa (eye worm) pyruvate kinase 0.004 0.8611 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.8611 1
Schistosoma mansoni pyruvate kinase 0.004 0.8611 0.8611
Chlamydia trachomatis pyruvate kinase 0.004 0.8611 0.5
Loa Loa (eye worm) pyruvate kinase 0.004 0.8611 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Leishmania major pyruvate kinase 0.004 0.8611 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0894 0.1038
Schistosoma mansoni ap endonuclease 0.0023 0.0894 0.0894
Giardia lamblia Pyruvate kinase 0.004 0.8611 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Entamoeba histolytica hypothetical protein 0.0043 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0894 0.1038
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0894 0.5
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.8611 1
Loa Loa (eye worm) hypothetical protein 0.004 0.8611 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.8611 0.8475
Loa Loa (eye worm) pyruvate kinase-PB 0.0028 0.3258 0.3064
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.8611 0.8475
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.8611 0.5
Loa Loa (eye worm) pyruvate kinase 0.004 0.8611 1
Schistosoma mansoni hypothetical protein 0.0043 1 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.8611 0.5
Leishmania major pyruvate kinase 0.004 0.8611 1
Plasmodium vivax pyruvate kinase, putative 0.004 0.8611 1
Toxoplasma gondii exonuclease III APE 0.0023 0.0894 0.1038
Schistosoma mansoni transcription factor LCR-F1 0.0043 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0894 0.0894
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.8611 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0141 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 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
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 10.3225 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) 18.526 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) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.