Detailed information for compound 1461021

Basic information

Technical information
  • TDR Targets ID: 1461021
  • Name: N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(phenylm ethyl)-1-benzofuran-2-carboxamide
  • MW: 383.461 | Formula: C21H21NO4S
  • H donors: 0 H acceptors: 3 LogP: 3.55 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1oc2c(c1C)cccc2)N(C1CCS(=O)(=O)C1)Cc1ccccc1
  • InChi: 1S/C21H21NO4S/c1-15-18-9-5-6-10-19(18)26-20(15)21(23)22(13-16-7-3-2-4-8-16)17-11-12-27(24,25)14-17/h2-10,17H,11-14H2,1H3
  • InChiKey: CFNGLJYAAVMDCZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1,1-dioxothiolan-3-yl)-3-methyl-N-(phenylmethyl)benzofuran-2-carboxamide
  • N-(1,1-dioxo-3-thiolanyl)-3-methyl-N-(phenylmethyl)-2-benzofurancarboxamide
  • N-(benzyl)-N-(1,1-diketothiolan-3-yl)-3-methyl-benzofuran-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
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
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
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
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
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
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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
Echinococcus multilocularis neuroligin 0.0072 0.1301 0.1301
Onchocerca volvulus 0.0072 0.1301 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1009 0.1009
Schistosoma mansoni DNA polymerase eta 0.0023 0.0104 0.0104
Echinococcus granulosus BC026374 protein S09 family 0.0072 0.1301 0.1301
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0104 0.5
Onchocerca volvulus 0.0072 0.1301 0.5
Brugia malayi hypothetical protein 0.0072 0.1301 0.1301
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0104 0.0104
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0104 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0104 0.5
Loa Loa (eye worm) hypothetical protein 0.0427 1 1
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.3826 0.3826
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0104 0.0104
Leishmania major DNA polymerase kappa, putative 0.0023 0.0104 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0888 0.0888
Brugia malayi Carboxylesterase family protein 0.0072 0.1301 0.1301
Loa Loa (eye worm) hypothetical protein 0.0427 1 1
Echinococcus multilocularis dna polymerase eta 0.0023 0.0104 0.0104
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0104 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0104 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0427 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0104 0.0104
Echinococcus multilocularis carboxylesterase 5A 0.0427 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0072 0.1301 0.1301
Echinococcus granulosus dna polymerase kappa 0.0023 0.0104 0.0104
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0072 0.1301 0.1301
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0104 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0888 0.0888
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0104 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0104 0.5
Trypanosoma brucei unspecified product 0.0023 0.0104 0.5
Loa Loa (eye worm) carboxylesterase 0.0072 0.1301 0.1301
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1009 0.1009
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0795 0.5
Brugia malayi Carboxylesterase family protein 0.0427 1 1
Schistosoma mansoni gliotactin 0.0072 0.1301 0.1301
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0104 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0104 0.5
Onchocerca volvulus 0.0072 0.1301 0.5
Echinococcus multilocularis acetylcholinesterase 0.0427 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0072 0.1301 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0072 0.1301 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0072 0.1301 0.1301
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0427 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0104 0.0104
Schistosoma mansoni neuroligin 3 (S09 family) 0.0072 0.1301 0.1301
Schistosoma mansoni BC026374 protein (S09 family) 0.0072 0.1301 0.1301
Loa Loa (eye worm) hypothetical protein 0.0072 0.1301 0.1301
Loa Loa (eye worm) acetyltransferase 0.0175 0.3826 0.3826
Loa Loa (eye worm) hypothetical protein 0.0023 0.0104 0.0104
Echinococcus granulosus neuroligin 0.0072 0.1301 0.1301
Echinococcus granulosus dna polymerase eta 0.0023 0.0104 0.0104
Brugia malayi Carboxylesterase family protein 0.0072 0.1301 0.1301
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.069 1
Brugia malayi Carboxylesterase family protein 0.0072 0.1301 0.1301
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0542 0.0542
Brugia malayi Carboxylesterase family protein 0.0072 0.1301 0.1301
Loa Loa (eye worm) carboxylesterase 0.0427 1 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.3706 0.3706
Mycobacterium tuberculosis Carboxylesterase LipT 0.0072 0.1301 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0888 0.0888
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0888 0.0888
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0888 0.0888
Echinococcus granulosus carboxylesterase 5A 0.0427 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0104 0.0104
Onchocerca volvulus 0.0072 0.1301 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0104 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.1301 0.1301
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0104 0.0104
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0072 0.1301 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0888 0.0888
Mycobacterium ulcerans carboxylesterase, LipT 0.0072 0.1301 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0888 0.0888
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0795 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0104 0.0104
Onchocerca volvulus 0.0072 0.1301 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.069 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0104 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0072 0.1301 0.1301
Schistosoma mansoni hypothetical protein 0.0041 0.0542 0.0542
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0072 0.1301 0.1301
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0795 0.5
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0795 0.5772
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0795 0.0795
Echinococcus multilocularis acetylcholinesterase 0.0427 1 1
Schistosoma mansoni acetylcholinesterase 0.0072 0.1301 0.1301
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0795 0.5772
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1009 0.1009
Echinococcus granulosus acetylcholinesterase 0.0427 1 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.3826 0.3826
Trichomonas vaginalis spcc417.12 protein, putative 0.0072 0.1301 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0104 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.1301 0.1301
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0104 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.069 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1009 0.1009
Loa Loa (eye worm) hypothetical protein 0.0072 0.1301 0.1301
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0104 0.5
Loa Loa (eye worm) carboxylesterase 0.0072 0.1301 0.1301
Loa Loa (eye worm) hypothetical protein 0.0072 0.1301 0.1301
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.3826 0.3826
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0104 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0888 0.0888
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0104 0.0104
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0104 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0072 0.1301 0.1301
Loa Loa (eye worm) hypothetical protein 0.0072 0.1301 0.1301
Echinococcus granulosus acetylcholinesterase 0.0427 1 1
Leishmania major DNA polymerase eta, putative 0.0023 0.0104 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.1301 0.1301
Echinococcus multilocularis BC026374 protein (S09 family) 0.0072 0.1301 0.1301
Loa Loa (eye worm) hypothetical protein 0.0041 0.0542 0.0542
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0888 0.0888
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0104 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0072 0.1301 0.1301
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0104 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0104 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 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

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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