Detailed information for compound 824257

Basic information

Technical information
  • TDR Targets ID: 824257
  • Name: 5-ethyl-2-furan-2-yl-2,3-dihydro-1,5-benzothi azepin-4-one
  • MW: 273.35 | Formula: C15H15NO2S
  • H donors: 0 H acceptors: 1 LogP: 2.5 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1C(=O)CC(Sc2c1cccc2)c1ccco1
  • InChi: 1S/C15H15NO2S/c1-2-16-11-6-3-4-8-13(11)19-14(10-15(16)17)12-7-5-9-18-12/h3-9,14H,2,10H2,1H3
  • InChiKey: MOACYJCKUCDILX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-ethyl-2-(2-furyl)-2,3-dihydro-1,5-benzothiazepin-4-one
  • 5-ethyl-2-(2-furyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one
  • MLS000093162
  • SMR000028791

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus 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
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Plasmodium knowlesi 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
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
Trypanosoma brucei apurinic/apyrimidinic 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Toxoplasma gondii exonuclease III APE 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
Theileria parva hypothetical protein 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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) exodeoxyribonuclease III family 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
Plasmodium vivax 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
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
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major apurinic/apyrimidinic endonuclease-redox 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 berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium parvum conserved hypothetical protein 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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense 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
Plasmodium yoelii putative AP endonuclease-related 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
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.2767 0.2767
Toxoplasma gondii bromodomain-containing protein 0.0135 0.1201 1
Echinococcus granulosus bromodomain containing 2 0.0304 0.2957 0.9677
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0026 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0313 0.3056 0.3056
Trichomonas vaginalis bromodomain containing protein, putative 0.0189 0.1756 0.5903
Schistosoma mansoni serine/threonine protein kinase 0.0161 0.1464 0.4906
Trichomonas vaginalis bromodomain-containing protein, putative 0.0189 0.1756 0.5903
Echinococcus multilocularis bromodomain containing 2 0.0304 0.2957 0.2957
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0365 0.1157
Brugia malayi Bromodomain containing protein 0.0304 0.2957 0.9677
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0026 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0365 0.1157
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.2767 0.9055
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Trichomonas vaginalis conserved hypothetical protein 0.0168 0.1546 0.5185
Brugia malayi hypothetical protein 0.0115 0.099 0.3241
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0026 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0189 0.1756 0.5903
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0026 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0189 0.1756 0.5903
Trichomonas vaginalis bromodomain containing protein, putative 0.0135 0.1201 0.4007
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0026 0.5
Entamoeba histolytica bromodomain-containing protein 0.0135 0.1201 0.3877
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0026 0.0086
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0365 0.0365
Schistosoma mansoni bromodomain-containing protein 3 brd3 0.0304 0.2957 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0365 0.1196
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0026 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0026 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0313 0.3056 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0397 0.1264
Brugia malayi Ribonuclease 2-5A family protein 0.0313 0.3056 1
Giardia lamblia Kinase, putative 0.0135 0.1201 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0026 0.0026
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0026 0.0086
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Trichomonas vaginalis conserved hypothetical protein 0.0189 0.1756 0.5903
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0365 0.1196
Entamoeba histolytica bromodomain-containing protein 0.0135 0.1201 0.3877
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Trichomonas vaginalis bromodomain-containing protein, putative 0.0304 0.2957 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0365 0.1196
Loa Loa (eye worm) bromodomain containing protein 0.0135 0.1201 0.3929
Trichomonas vaginalis conserved hypothetical protein 0.0135 0.1201 0.4007
Echinococcus multilocularis Bromodomain containing protein 0.0135 0.1201 0.1201
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0026 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Loa Loa (eye worm) IRE protein kinase 0.0313 0.3056 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0304 0.2957 1
Entamoeba histolytica protein kinase, putative 0.0313 0.3056 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Schistosoma mansoni hypothetical protein 0.0058 0.0397 0.1264
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0365 0.1157
Trichomonas vaginalis conserved hypothetical protein 0.016 0.1454 0.4871
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Entamoeba histolytica protein kinase, putative 0.0313 0.3056 1
Brugia malayi hypothetical protein 0.0286 0.2767 0.9055
Trichomonas vaginalis histone acetyltransferase gcn5, putative 0.0135 0.1201 0.4007
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Entamoeba histolytica bromodomain-containing protein 0.0135 0.1201 0.3877
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0026 0.0086
Loa Loa (eye worm) hypothetical protein 0.0286 0.2767 0.9055
Onchocerca volvulus 0.0135 0.1201 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Brugia malayi Bromodomain containing protein 0.0304 0.2957 0.9677
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0026 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0135 0.1201 0.4007
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0365 0.1196
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0365 0.0365
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0026 0.5
Trichomonas vaginalis bromodomain-containing protein 4, brd4, putative 0.0135 0.1201 0.4007
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0397 0.1299
Trichomonas vaginalis serine threonine-protein kinase, putative 0.016 0.1454 0.4871
Loa Loa (eye worm) hypothetical protein 0.0304 0.2957 0.9677

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0063 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 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
Potency (functional) 9.2 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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