Detailed information for compound 1497033

Basic information

Technical information
  • TDR Targets ID: 1497033
  • Name: N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)a cetamide
  • MW: 267.344 | Formula: C13H17NO3S
  • H donors: 1 H acceptors: 3 LogP: 1.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1cccc(c1)C)NC1CCS(=O)(=O)C1
  • InChi: 1S/C13H17NO3S/c1-10-3-2-4-11(7-10)8-13(15)14-12-5-6-18(16,17)9-12/h2-4,7,12H,5-6,8-9H2,1H3,(H,14,15)
  • InChiKey: BXTKDAHMEUFMLS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1,1-dioxo-3-thiolanyl)-2-(3-methylphenyl)acetamide
  • N-(1,1-diketothiolan-3-yl)-2-(3-methylphenyl)acetamide
  • N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenyl)ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 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
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi exodeoxyribonuclease III family 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Toxoplasma gondii exonuclease III APE 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative 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 berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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 DNA-(apurinic or apyrimidinic site) lyase 2, 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
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
Schistosoma mansoni ap endonuclease 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
Plasmodium yoelii putative AP endonuclease-related 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein 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
Leishmania major apurinic/apyrimidinic endonuclease-redox 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
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
Loa Loa (eye worm) hypothetical protein 0.0055 0.0342 0.083
Echinococcus multilocularis serine threonine protein kinase 0.0452 0.4485 0.4485
Schistosoma mansoni rac gtpase activating protein 0.0055 0.0342 0.0676
Echinococcus granulosus N chimaerin 0.0055 0.0342 0.0676
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0583 1
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0057 0.036 0.0873
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0078 0.0583 0.1412
Echinococcus granulosus RNA directed DNA polymerase 0.0362 0.3545 0.6999
Brugia malayi Protein kinase domain containing protein 0.0057 0.036 0.0845
Loa Loa (eye worm) hypothetical protein 0.0055 0.0342 0.083
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0583 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0078 0.0583 0.0583
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0583 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0342 0.083
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0055 0.0342 0.0676
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Brugia malayi protein kinase C II. 0.0145 0.1283 0.3009
Schistosoma mansoni unc-13 (munc13) 0.0067 0.0463 0.0914
Brugia malayi p70 ribosomal S6 kinase beta 0.0078 0.0583 0.1367
Schistosoma mansoni diacylglycerol kinase theta 0.0055 0.0342 0.0676
Brugia malayi C1-like domain containing protein 0.0057 0.036 0.0845
Brugia malayi RhoGAP domain containing protein 0.0055 0.0342 0.0803
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0067 0.0463 0.0914
Echinococcus granulosus Rac GTPase activating protein 1 0.0055 0.0342 0.0676
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0078 0.0583 0.1412
Schistosoma mansoni serine/threonine kinase 0.0078 0.0583 0.115
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0067 0.0463 0.0463
Loa Loa (eye worm) RasGEF domain-containing protein 0.0055 0.0342 0.083
Toxoplasma gondii diacylglycerol kinase, putative 0.0055 0.0342 0.5876
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0583 1
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0145 0.1283 0.311
Onchocerca volvulus 0.0067 0.0463 1
Loa Loa (eye worm) hypothetical protein 0.0362 0.3545 0.8594
Leishmania major hypothetical protein, conserved 0.003 0.0081 1
Brugia malayi Protein kinase domain containing protein 0.0078 0.0583 0.1367
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0078 0.0583 0.0583
Schistosoma mansoni serine/threonine protein kinase 0.0078 0.0583 0.115
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0078 0.0583 0.115
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0362 0.3545 0.3545
Echinococcus multilocularis protein kinase c eta type 0.0055 0.0342 0.0342
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0057 0.036 0.036
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0081 0.1387
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0078 0.0583 0.115
Loa Loa (eye worm) hypothetical protein 0.0055 0.0342 0.083
Brugia malayi Ras association domain family 1 isoform A 0.0055 0.0342 0.0803
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0507 0.5065 0.5065
Brugia malayi Protein kinase domain containing protein 0.0078 0.0583 0.1367
Loa Loa (eye worm) raf kinase 0.0055 0.0342 0.083
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0055 0.0342 0.083
Echinococcus multilocularis protein kinase c iota type 0.0134 0.1162 0.1162
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0081 0.1387
Echinococcus multilocularis Diacylglycerol kinase theta 0.0055 0.0342 0.0342
Echinococcus granulosus Protein kinase C brain isozyme 0.0507 0.5065 1
Brugia malayi diacylglycerol kinase 0.0055 0.0342 0.0803
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0055 0.0342 0.0676
Loa Loa (eye worm) hypothetical protein 0.0078 0.0583 0.1412
Schistosoma mansoni serine/threonine protein kinase 0.0507 0.5065 1
Echinococcus granulosus myotubularin protein 13 0.0055 0.0342 0.0676
Loa Loa (eye worm) hypothetical protein 0.0055 0.0342 0.083
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0055 0.0342 0.0676
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.0342 0.0676
Echinococcus granulosus Diacylglycerol kinase theta 0.0055 0.0342 0.0676
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0057 0.036 0.0711
Brugia malayi Protein kinase domain containing protein 0.0078 0.0583 0.1367
Entamoeba histolytica protein kinase, putative 0.0078 0.0583 1
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0057 0.036 0.0873
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0375 0.3683 0.8929
Echinococcus multilocularis protein kinase c epsilon type 0.0145 0.1283 0.1283
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0055 0.0342 0.0342
Echinococcus granulosus protein kinase c iota type 0.0134 0.1162 0.2295
Schistosoma mansoni protein kinase C mu 0.0055 0.0342 0.0676
Loa Loa (eye worm) hypothetical protein 0.003 0.0081 0.0196
Schistosoma mansoni serine/threonine protein kinase 0.0078 0.0583 0.115
Schistosoma mansoni protein kinase C mu 0.0057 0.036 0.0711
Loa Loa (eye worm) AGC/NDR protein kinase 0.0078 0.0583 0.1412
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Brugia malayi RhoGEF domain containing protein 0.0055 0.0342 0.0803
Entamoeba histolytica diacylglycerol kinase, putative 0.0055 0.0342 0.5876
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0583 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0342 0.083
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.0055 0.0342 0.083
Toxoplasma gondii AGC kinase 0.0078 0.0583 1
Entamoeba histolytica protein kinase, putative 0.0078 0.0583 1
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0057 0.036 0.0845
Entamoeba histolytica hypothetical protein 0.0055 0.0342 0.5876
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0078 0.0583 0.1412
Loa Loa (eye worm) hypothetical protein 0.0055 0.0342 0.083
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0078 0.0583 0.1412
Schistosoma mansoni serine/threonine protein kinase 0.0078 0.0583 0.115
Echinococcus multilocularis Rac GTPase activating protein 1 0.0055 0.0342 0.0342
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0081 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0081 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.0078 0.0583 0.1412
Loa Loa (eye worm) hypothetical protein 0.0055 0.0342 0.083
Schistosoma mansoni serine/threonine protein kinase 0.0145 0.1283 0.2533
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0417 0.4124 1
Schistosoma mansoni unc-13 (munc13) 0.0067 0.0463 0.0914
Schistosoma mansoni protein kinase C 0.0067 0.0463 0.0914
Schistosoma mansoni serine/threonine protein kinase 0.0507 0.5065 1
Echinococcus granulosus protein kinase c eta type 0.0055 0.0342 0.0676
Echinococcus multilocularis serine:threonine protein kinase 38 0.0078 0.0583 0.0583
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0078 0.0583 0.0583
Echinococcus granulosus unc 13 munc13 0.0067 0.0463 0.0914
Echinococcus multilocularis unc 13 (munc13) 0.0067 0.0463 0.0463
Echinococcus granulosus NDR protein kinase 0.0078 0.0583 0.115
Loa Loa (eye worm) AGC/AKT protein kinase 0.0078 0.0583 0.1412
Schistosoma mansoni serine/threonine protein kinase 0.0078 0.0583 0.115
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0081 1
Echinococcus multilocularis RNA directed DNA polymerase 0.0362 0.3545 0.3545
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Trypanosoma brucei rac serine-threonine kinase, putative 0.0078 0.0583 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0342 0.083
Echinococcus multilocularis N chimaerin 0.0055 0.0342 0.0342
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0583 1
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0077 0.0565 0.9696
Echinococcus multilocularis serine:threonine protein kinase N2 0.0078 0.0583 0.0583
Schistosoma mansoni serine/threonine protein kinase 0.0057 0.036 0.0711
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0583 1
Schistosoma mansoni diacylglycerol kinase theta 0.0055 0.0342 0.0676
Brugia malayi protein kinase C3,putative 0.0057 0.036 0.0845
Echinococcus multilocularis raf serine:threonine protein kinase 0.0055 0.0342 0.0342
Schistosoma mansoni atypical protein kinase C 0.0134 0.1162 0.2295
Brugia malayi hypothetical protein 0.003 0.0081 0.019
Entamoeba histolytica protein kinase, putative 0.0078 0.0583 1
Echinococcus granulosus protein kinase c epsilon type 0.0145 0.1283 0.2533
Schistosoma mansoni vav2 0.0055 0.0342 0.0676
Loa Loa (eye worm) hypothetical protein 0.0055 0.0342 0.083
Brugia malayi Variant SH3 domain containing protein 0.0055 0.0342 0.0803
Entamoeba histolytica protein kinase, putative 0.0078 0.0583 1
Brugia malayi Protein kinase c protein 2 0.043 0.4263 1
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0078 0.0583 0.0583
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0583 1
Entamoeba histolytica diacylglycerol kinase, putative 0.0055 0.0342 0.5876
Loa Loa (eye worm) hypothetical protein 0.0067 0.0463 0.1122
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0583 1
Brugia malayi diacylglycerol kinase 0.0055 0.0342 0.0803
Brugia malayi Hr1 repeat family protein 0.0078 0.0583 0.1367
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0583 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0081 1
Echinococcus granulosus protein kinase C gamma type 0.0452 0.4485 0.8855
Schistosoma mansoni serine/threonine protein kinase 0.0057 0.036 0.0711
Echinococcus multilocularis myotubularin protein 13 0.0055 0.0342 0.0342
Schistosoma mansoni hypothetical protein 0.0055 0.0342 0.0676
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0078 0.0583 0.115
Brugia malayi RhoGAP domain containing protein 0.0055 0.0342 0.0803
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0055 0.0342 0.083
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0081 1
Brugia malayi Pleckstrin Homology Domain 0.0055 0.0342 0.0803
Trichomonas vaginalis AGC family protein kinase 0.0078 0.0583 1
Echinococcus granulosus raf serine:threonine protein kinase 0.0055 0.0342 0.0676
Echinococcus granulosus serine:threonine protein kinase N2 0.0078 0.0583 0.115

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) 0.5802 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 1.0621 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 35.4813 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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