Detailed information for compound 1223834

Basic information

Technical information
  • TDR Targets ID: 1223834
  • Name: 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothi ophene-4,4'-imidazolidine]-1'-yl)acetamide
  • MW: 279.315 | Formula: C12H13N3O3S
  • H donors: 2 H acceptors: 3 LogP: 0.06 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)CN1C(=O)C2(NC1=O)CCCc1c2ccs1
  • InChi: 1S/C12H13N3O3S/c13-9(16)6-15-10(17)12(14-11(15)18)4-1-2-8-7(12)3-5-19-8/h3,5H,1-2,4,6H2,(H2,13,16)(H,14,18)
  • InChiKey: KFWWJJPDHJODLB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2',5'-dioxospiro[6,7-dihydro-5H-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
  • 2-(2',5'-dioxo-1'-spiro[6,7-dihydro-5H-benzothiophene-4,4'-imidazolidine]yl)acetamide
  • 2-(2',5'-diketospiro[6,7-dihydro-5H-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
  • 2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)ethanamide
  • T5407627

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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) amidase 0.0012 0.0177 0.0155
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0089 0.0019
Leishmania major monoglyceride lipase, putative 0.0139 0.3375 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.3375 0.4709
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0099 0.2373 0.6169
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0012 0.0177 0.0523
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0783 0.3061
Brugia malayi Muscleblind-like protein 0.0156 0.3795 0.6067
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0783 0.1888
Loa Loa (eye worm) hypothetical protein 0.0036 0.0783 0.1146
Brugia malayi Pre-SET motif family protein 0.0036 0.0783 0.1146
Mycobacterium ulcerans amidase 0.0012 0.0177 0.0096
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.3008 0.4781
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.3375 0.4709
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0012 0.0177 0.0096
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0012 0.0177 0.0096
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0402 1 1
Mycobacterium ulcerans amidase 0.0012 0.0177 0.0096
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0783 0.1888
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0008 0.0082 0.0242
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0012 0.0177 0.0288
Trypanosoma cruzi hydrolase, alpha/beta fold family, putative 0.0008 0.0082 0.0242
Echinococcus multilocularis Smad4 0.0008 0.0089 0.0019
Trypanosoma brucei Serine peptidase, Clan SC, Family S09X 0.0008 0.0082 0.0242
Trypanosoma cruzi monoglyceride lipase, putative 0.0139 0.3375 1
Plasmodium falciparum lysophospholipase, putative 0.0139 0.3375 1
Echinococcus granulosus Smad4 0.0008 0.0089 0.0019
Plasmodium falciparum lysophospholipase, putative 0.0139 0.3375 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0089 0.0031
Plasmodium vivax PST-A protein 0.0139 0.3375 1
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0012 0.0177 0.0256
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0.0177 0.5
Mycobacterium ulcerans amidase 0.0012 0.0177 0.0096
Trypanosoma cruzi serine peptidase, putative 0.0008 0.0082 0.0242
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0783 0.3061
Trypanosoma brucei monoglyceride lipase, putative 0.0139 0.3375 1
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0008 0.0082 0.0242
Trichomonas vaginalis conserved hypothetical protein 0.0139 0.3375 0.4709
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0089 0.0019
Schistosoma mansoni smad1 5 8 and 0.0008 0.0089 0.0031
Brugia malayi MH1 domain containing protein 0.0008 0.0089 0.0012
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0.0177 0.5
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0008 0.0082 0.0242
Trypanosoma cruzi serine peptidase, putative 0.0008 0.0082 0.0242
Loa Loa (eye worm) Smad1 0.0008 0.0089 0.0012
Echinococcus granulosus muscleblind protein 0.0156 0.3795 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0144 0.35 0.3446
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0783 0.3061
Schistosoma mansoni smad 0.0008 0.0089 0.0031
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0089 0.0012
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0012 0.0177 0.0096
Echinococcus multilocularis smad 0.0008 0.0089 0.0019
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0012 0.0177 0.0096
Echinococcus granulosus smad 0.0008 0.0089 0.0019
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0012 0.0177 0.0288
Mycobacterium ulcerans hypothetical protein 0.0139 0.3375 0.3321
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.3375 0.4709
Brugia malayi MH2 domain containing protein 0.0008 0.0089 0.0012
Trypanosoma brucei Alpha/beta hydrolase family, putative 0.0008 0.0082 0.0242
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0783 0.1888
Plasmodium falciparum lysophospholipase, putative 0.0139 0.3375 1
Echinococcus multilocularis muscleblind protein 0.0156 0.3795 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0089 0.0031
Brugia malayi MH2 domain containing protein 0.0124 0.3008 0.4781
Schistosoma mansoni fatty-acid amide hydrolase 0.0099 0.2373 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0089 0.0019
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0089 0.0012
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0099 0.2373 0.6169
Brugia malayi Smad1 0.0008 0.0089 0.0012
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0012 0.0177 0.0096
Echinococcus granulosus fatty acid amide hydrolase 1 0.0099 0.2373 0.6169
Trypanosoma cruzi amidase, putative 0.0012 0.0177 0.0523
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0139 0.3375 0.4709
Echinococcus granulosus fatty acid amide hydrolase 1 0.0099 0.2373 0.6169
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0139 0.3375 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0089 0.0031
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0144 0.35 1
Brugia malayi Amidase family protein 0.0012 0.0177 0.0155
Plasmodium vivax SET domain protein, putative 0.0036 0.0783 0.2129
Mycobacterium ulcerans lysophospholipase 0.0139 0.3375 0.3321
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0012 0.0177 0.0414
Brugia malayi Amidase family protein 0.0012 0.0177 0.0155
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0012 0.0177 0.0096
Echinococcus multilocularis muscleblind protein 1 0.0156 0.3795 1
Trypanosoma brucei monoglyceride lipase, putative 0.0139 0.3375 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0783 0.3061
Brugia malayi Pre-SET motif family protein 0.0251 0.6202 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.3375 0.4709
Loa Loa (eye worm) hypothetical protein 0.0156 0.3795 0.6067
Loa Loa (eye worm) amidase 0.0012 0.0177 0.0155
Brugia malayi MH2 domain containing protein 0.0008 0.0089 0.0012
Schistosoma mansoni Smad4 0.0008 0.0089 0.0031
Trichomonas vaginalis conserved hypothetical protein 0.0139 0.3375 0.4709
Brugia malayi MH1 domain containing protein 0.0008 0.0089 0.0012
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.3008 0.4781
Mycobacterium ulcerans amidase 0.0012 0.0177 0.0096
Plasmodium falciparum esterase, putative 0.0139 0.3375 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.2373 0.3743
Leishmania major hypothetical protein, conserved 0.0012 0.0177 0.0288
Schistosoma mansoni amidase 0.0099 0.2373 1
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0012 0.0177 0.0256
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0012 0.0177 0.0256
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0749 0.1798
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0089 0.0019
Trypanosoma cruzi Serine peptidase, Clan SC, Family S09X, putative 0.0008 0.0082 0.0242
Schistosoma mansoni fatty-acid amide hydrolase 0.0012 0.0177 0.0414
Mycobacterium ulcerans peptide amidase, GatA 0.0012 0.0177 0.0096
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0012 0.0177 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.7076 1
Leishmania major hypothetical protein, conserved 0.0008 0.0082 0.00000011541
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0783 1
Brugia malayi putative amidase 0.0012 0.0177 0.0155
Onchocerca volvulus 0.0286 0.7076 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0139 0.3375 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.6202 1
Trypanosoma cruzi amidase, putative 0.0012 0.0177 0.0523
Loa Loa (eye worm) hypothetical protein 0.0156 0.3795 0.6067
Trypanosoma brucei Alpha/beta hydrolase family, putative 0.0008 0.0082 0.0242
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.3375 0.4709
Giardia lamblia Cgi67 serine protease precursor-like protein 0.0008 0.0082 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0012 0.0177 0.0256
Brugia malayi amidase 0.0099 0.2373 0.3743
Mycobacterium ulcerans amidase 0.0012 0.0177 0.0096

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 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) 4.4668 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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) 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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