Detailed information for compound 1413092

Basic information

Technical information
  • TDR Targets ID: 1413092
  • Name: N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyethy l)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacet amide
  • MW: 425.522 | Formula: C18H23N3O5S2
  • H donors: 0 H acceptors: 4 LogP: 0.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCn1c(SCC(=O)N(C2CCS(=O)(=O)C2)C)nc2c(c1=O)cccc2
  • InChi: 1S/C18H23N3O5S2/c1-20(13-7-10-28(24,25)12-13)16(22)11-27-18-19-15-6-4-3-5-14(15)17(23)21(18)8-9-26-2/h3-6,13H,7-12H2,1-2H3
  • InChiKey: CMNVRMMHXCIOSC-UHFFFAOYSA-N  

Network

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Synonyms

  • N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyethyl)-4-oxo-quinazolin-2-yl]sulfanyl-N-methyl-acetamide
  • N-(1,1-dioxo-3-thiolanyl)-2-[[3-(2-methoxyethyl)-4-oxo-2-quinazolinyl]thio]-N-methylacetamide
  • N-(1,1-diketothiolan-3-yl)-2-[[4-keto-3-(2-methoxyethyl)quinazolin-2-yl]thio]-N-methyl-acetamide
  • N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyethyl)-4-oxo-quinazolin-2-yl]sulfanyl-N-methyl-ethanamide
  • T5257745
  • MLS001010698
  • SMR000352874

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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Entamoeba histolytica exodeoxyribonuclease III, 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
Theileria parva hypothetical 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 major apurinic/apyrimidinic endonuclease-redox 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
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
Trypanosoma congolense 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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Neospora caninum hypothetical 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
Brugia malayi exodeoxyribonuclease III family 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair 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
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 japonicum ko:K10772 AP endonuclease 2, putative 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Toxoplasma gondii exonuclease III APE 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
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
Trypanosoma cruzi 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
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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans Type I modular polyketide synthase 0.0023 0.1192 0.0144
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0023 0.1192 0.0306
Loa Loa (eye worm) hypothetical protein 0.0041 0.4787 0.4787
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0324 0.0324
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0023 0.1192 0.0144
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0067 1 1
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0067 1 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0023 0.1192 0.0144
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.1063 0.5
Echinococcus multilocularis lamin 0.0033 0.3053 0.2821
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0324 0.0324
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0023 0.1192 0.0306
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0044 0.5285 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.1063 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8634 0.8634
Toxoplasma gondii type I fatty acid synthase, putative 0.0023 0.1192 0.0144
Echinococcus multilocularis lamin dm0 0.0033 0.3053 0.2821
Loa Loa (eye worm) hypothetical protein 0.0019 0.0324 0.0324
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0044 0.5285 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.3053 0.3053
Mycobacterium ulcerans polyketide synthase MbtC 0.0023 0.1192 0.0144
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0023 0.1192 0.0306
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0067 1 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0067 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1192 0.1192
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0023 0.1192 0.0306
Schistosoma mansoni intermediate filament proteins 0.0033 0.3053 0.2821
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0023 0.1192 0.0144
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0067 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8634 0.8634
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0067 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.1192 0.1192
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0023 0.1192 0.0144
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.4787 0.4787
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0023 0.1192 0.0306
Mycobacterium ulcerans polyketide synthase Pks13 0.0023 0.1192 0.0144
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0023 0.1192 0.1192
Mycobacterium ulcerans fatty acid synthase Fas 0.0023 0.1192 0.0144
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0023 0.1192 0.0144
Loa Loa (eye worm) hypothetical protein 0.0032 0.2933 0.2933
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.1063 0.0764
Mycobacterium ulcerans polyketide synthase 0.0023 0.1192 0.0144
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.1063 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.3053 0.3053
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0067 1 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0023 0.1192 0.0306
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.1063 0.5
Schistosoma mansoni ap endonuclease 0.0023 0.1063 0.0764
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0023 0.1192 0.0306
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.3053 0.3053
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0023 0.1192 0.0144
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.1063 0.1063
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0023 0.1192 0.0306
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.1063 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0023 0.1192 0.0306
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0023 0.1192 0.0306
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0023 0.1192 0.0144
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0067 1 1
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0067 1 1
Schistosoma mansoni lamin 0.0033 0.3053 0.2821
Mycobacterium ulcerans polyketide synthase 0.0023 0.1192 0.0144
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0067 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0324 0.0324
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0023 0.1192 0.0144
Echinococcus granulosus intermediate filament protein 0.0033 0.3053 0.2821
Loa Loa (eye worm) hypothetical protein 0.0033 0.3053 0.3053
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0023 0.1192 0.0306
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0023 0.1192 0.0306
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0067 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0023 0.1192 0.0306
Mycobacterium ulcerans Type I modular polyketide synthase 0.0023 0.1192 0.0144
Schistosoma mansoni hypothetical protein 0.0041 0.4787 0.4613
Brugia malayi intermediate filament protein 0.0033 0.3053 0.3053
Onchocerca volvulus 0.0033 0.3053 1
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0067 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0023 0.1192 0.0306
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0044 0.5285 1
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0067 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0023 0.1192 0.0306
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0023 0.1192 0.0144
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0044 0.5285 1
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0067 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8634 0.8634
Toxoplasma gondii type I fatty acid synthase, putative 0.0023 0.1192 0.0144
Onchocerca volvulus 0.0033 0.3053 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.1063 0.0764
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.1063 0.1063
Schistosoma mansoni lamin 0.0033 0.3053 0.2821
Echinococcus granulosus lamin 0.0033 0.3053 0.2821
Mycobacterium ulcerans polyketide synthase Pks9 0.0023 0.1192 0.0144
Echinococcus multilocularis musashi 0.0033 0.3053 0.2821
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0067 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.8634 0.8634
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0023 0.1192 0.1192
Schistosoma mansoni ap endonuclease 0.0023 0.1063 0.0764
Echinococcus granulosus lamin dm0 0.0033 0.3053 0.2821

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3548 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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