Detailed information for compound 1460374

Basic information

Technical information
  • TDR Targets ID: 1460374
  • Name: 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiaz ol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
  • MW: 383.464 | Formula: C20H21N3O3S
  • H donors: 1 H acceptors: 3 LogP: 3.83 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Cc1nnc(o1)SCC(=O)NCCc1ccccc1
  • InChi: 1S/C20H21N3O3S/c1-25-17-9-7-16(8-10-17)13-19-22-23-20(26-19)27-14-18(24)21-12-11-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,21,24)
  • InChiKey: IMIZTPSYKGYSLQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]thio]-N-(2-phenylethyl)acetamide
  • 2-[[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]thio]-N-(2-phenylethyl)acetamide
  • 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)ethanamide
  • STK117498
  • MLS000112026
  • SMR000107944
  • ZINC01156946

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens ataxin 2 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Treponema pallidum exodeoxyribonuclease (exoA) 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
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania major apurinic/apyrimidinic endonuclease-redox 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 exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Cryptosporidium parvum conserved hypothetical 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
Leishmania braziliensis 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative 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
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) exodeoxyribonuclease III family 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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 mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni ap endonuclease 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 multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 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 vivax ataxin-2 like protein, putative 0.003 0.0294 0.0747
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0126 0.2904 0.2844
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0294 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0386 1 1
Echinococcus multilocularis fk506 binding protein 0.0126 0.2904 0.2844
Loa Loa (eye worm) hypothetical protein 0.0109 0.243 0.2367
Entamoeba histolytica serine/threonine protein kinase, putative 0.0386 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0294 0.0212
Loa Loa (eye worm) TAR-binding protein 0.0076 0.155 0.1479
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0126 0.2904 0.2844
Trypanosoma cruzi polo-like protein kinase, putative 0.0386 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0126 0.2904 0.2844
Brugia malayi TAR-binding protein 0.0076 0.155 0.155
Schistosoma mansoni tar DNA-binding protein 0.0076 0.155 0.1479
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0126 0.2904 0.2844
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0294 0.0747
Trichomonas vaginalis CAMK family protein kinase 0.0386 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0386 1 1
Schistosoma mansoni immunophilin 0.0126 0.2904 0.2844
Schistosoma mansoni tar DNA-binding protein 0.0076 0.155 0.1479
Onchocerca volvulus Serine\/threonine kinase homolog 0.0386 1 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0126 0.2904 0.2844
Trichomonas vaginalis fk506-binding protein, putative 0.0126 0.2904 0.2844
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0126 0.2904 0.2844
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0126 0.2904 0.2844
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0386 1 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0126 0.2904 0.2844
Schistosoma mansoni immunophilin 0.0126 0.2904 0.2844
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0126 0.2904 0.2844
Echinococcus multilocularis tar DNA binding protein 0.0076 0.155 0.1479
Trichomonas vaginalis immunophilin, putative 0.0126 0.2904 0.2844
Trichomonas vaginalis CAMK family protein kinase 0.0386 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0386 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0386 1 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0126 0.2904 1
Brugia malayi RNA binding protein 0.0076 0.155 0.155
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0294 0.0212
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0083 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0126 0.2904 0.2844
Schistosoma mansoni immunophilin 0.0109 0.243 0.2367
Trichomonas vaginalis CAMK family protein kinase 0.0191 0.468 0.4635
Brugia malayi hypothetical protein 0.003 0.0294 0.0294
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0126 0.2904 0.2844
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0386 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.155 0.1479
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0083 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.155 0.1479
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0294 0.0747
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0109 0.243 0.2367
Giardia lamblia Kinase, PLK 0.0386 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0126 0.2904 0.2844
Schistosoma mansoni tar DNA-binding protein 0.0076 0.155 0.1479
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0126 0.2904 0.2904
Echinococcus granulosus tar DNA binding protein 0.0076 0.155 0.1479
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0126 0.2904 0.2844
Loa Loa (eye worm) FKBP5 protein 0.0126 0.2904 0.2844
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0126 0.2904 0.2844
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0126 0.2904 0.2844
Trichomonas vaginalis CAMK family protein kinase 0.0386 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0191 0.468 0.4635
Trypanosoma cruzi polo-like protein kinase, putative 0.0386 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.709 0.7066
Loa Loa (eye worm) RNA binding protein 0.0076 0.155 0.1479
Leishmania major fk506-binding protein 1-like protein 0.0126 0.2904 0.2844
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0386 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.0126 0.2904 0.2844
Trichomonas vaginalis CAMK family protein kinase 0.0386 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0126 0.2904 0.2904
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0126 0.2904 0.2844
Loa Loa (eye worm) hypothetical protein 0.003 0.0294 0.0212
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0126 0.2904 0.2844
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.155 0.1479
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0126 0.2904 1
Brugia malayi follicle stimulating hormone receptor 0.028 0.709 0.709
Schistosoma mansoni kinase 0.0196 0.4819 0.4775
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0294 0.0212
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0126 0.2904 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0083 0.0083
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0126 0.2904 1
Leishmania major hypothetical protein, conserved 0.003 0.0294 0.0212
Schistosoma mansoni serine/threonine protein kinase 0.0386 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.155 0.155
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0109 0.243 0.2367
Trypanosoma brucei polo-like protein kinase 0.0386 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 95.2834 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.

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