Detailed information for compound 321294

Basic information

Technical information
  • TDR Targets ID: 321294
  • Name: 1-benzyl-3-hydroxy-5-methylthieno[2,3-d]pyrim idine-2,4-dione
  • MW: 288.322 | Formula: C14H12N2O3S
  • H donors: 1 H acceptors: 3 LogP: 2.19 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1csc2c1c(=O)n(c(=O)n2Cc1ccccc1)O
  • InChi: 1S/C14H12N2O3S/c1-9-8-20-13-11(9)12(17)16(19)14(18)15(13)7-10-5-3-2-4-6-10/h2-6,8,19H,7H2,1H3
  • InChiKey: TWKGDKPYCBTGHU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-benzyl-3-hydroxy-5-methyl-thieno[2,3-d]pyrimidine-2,4-dione
  • 3-hydroxy-5-methyl-1-(phenylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
  • 1-benzyl-3-hydroxy-5-methyl-thieno[2,3-d]pyrimidine-2,4-quinone
  • 3-hydroxy-5-methyl-1-(phenylmethyl)thieno[3,2-e]pyrimidine-2,4-dione
  • 1-(benzyl)-3-hydroxy-5-methyl-thieno[3,2-e]pyrimidine-2,4-quinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL References
Homo sapiens excision repair cross-complementation group 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis RAD2 Get druggable targets OG5_128675 All targets in OG5_128675
Echinococcus multilocularis DNA repair protein complementing XP G cells Get druggable targets OG5_128675 All targets in OG5_128675
Plasmodium vivax DNA repair protein RAD2, putative Get druggable targets OG5_128675 All targets in OG5_128675
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Theileria parva hypothetical protein, conserved Get druggable targets OG5_128675 All targets in OG5_128675
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family Get druggable targets OG5_128675 All targets in OG5_128675
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii XPG I-region, putative Get druggable targets OG5_128675 All targets in OG5_128675
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Babesia bovis Rad2 endonuclease, putative Get druggable targets OG5_128675 All targets in OG5_128675
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Theileria parva DNA repair protein rad2, putative Get druggable targets OG5_128675 All targets in OG5_128675
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans similar to RAD13, excision repair protein Get druggable targets OG5_128675 All targets in OG5_128675
Plasmodium falciparum DNA repair protein RAD2, putative Get druggable targets OG5_128675 All targets in OG5_128675
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus DNA repair protein complementing XP G cells Get druggable targets OG5_128675 All targets in OG5_128675
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii XPG N-terminal domain-containing protein Get druggable targets OG5_128675 All targets in OG5_128675
Cryptosporidium parvum XPG, DNA excision repair protein, flap endonuclease Get druggable targets OG5_128675 All targets in OG5_128675
Schistosoma japonicum DNA-repair protein rad13, putative Get druggable targets OG5_128675 All targets in OG5_128675
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi XPG N-terminal domain containing protein Get druggable targets OG5_128675 All targets in OG5_128675
Candida albicans similar to RAD13, excision repair protein Get druggable targets OG5_128675 All targets in OG5_128675
Entamoeba histolytica DNA-repair protein, putative Get druggable targets OG5_128675 All targets in OG5_128675
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_128675 All targets in OG5_128675
Neospora caninum RAD2 endonuclease, putative Get druggable targets OG5_128675 All targets in OG5_128675
Plasmodium berghei DNA repair protein RAD2, putative Get druggable targets OG5_128675 All targets in OG5_128675
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128675 All targets in OG5_128675
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium knowlesi DNA repair protein RAD2, putative Get druggable targets OG5_128675 All targets in OG5_128675
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Putative dimethyladenosine transferase 0.0043 0.9389 0.5
Echinococcus multilocularis dimethyladenosine transferase 0.0043 0.9389 0.8742
Echinococcus granulosus dimethyladenosine transferase 0.0043 0.9389 0.8742
Trypanosoma brucei rRNA dimethyltransferase, putative 0.0043 0.9389 1
Mycobacterium ulcerans dimethyladenosine transferase 0.0043 0.9389 0.5
Brugia malayi ribosomal RNA adenine dimethylase family protein 0.0043 0.9389 1
Toxoplasma gondii ribosomal RNA (adenine(1779)-N(6)/adenine(1780)-N(6))- dimethyltransferase, putative 0.0043 0.9389 0.8742
Trypanosoma cruzi rRNA dimethyltransferase, putative 0.0043 0.9389 1
Leishmania major rRNA dimethyltransferase, putative 0.0043 0.9389 1
Loa Loa (eye worm) hypothetical protein 0.0044 1 1
Plasmodium falciparum apicoplast dimethyladenosine synthase, putative 0.0043 0.9389 0.8742
Loa Loa (eye worm) hypothetical protein 0.0043 0.9389 0.8742
Plasmodium vivax dimethyladenosine transferase, putative 0.0043 0.9389 0.8742
Entamoeba histolytica dimethyladenosine transferase, putative 0.0043 0.9389 0.8742
Toxoplasma gondii dimethyladenosine transferase 0.0043 0.9389 0.8742
Echinococcus multilocularis dimethyladenosine transferase 0.0043 0.9389 0.8742
Echinococcus granulosus dimethyladenosine transferase 0.0043 0.9389 0.8742
Trypanosoma brucei ribosomal RNA adenine dimethylase family protein, conserved 0.0043 0.9389 1
Plasmodium falciparum dimethyladenosine transferase, putative 0.0043 0.9389 0.8742
Schistosoma mansoni dimethyladenosine transferase 0.0043 0.9389 0.9389
Mycobacterium tuberculosis Probable 23S rRNA methyltransferase Erm(37) 0.0043 0.9389 0.5
Echinococcus multilocularis DNA repair protein complementing XP G cells 0.0044 1 1
Entamoeba histolytica DNA-repair protein, putative 0.0044 1 1
Brugia malayi Probable dimethyladenosine transferase 0.0043 0.9389 1
Trichomonas vaginalis flap endonuclease-1, putative 0.0044 1 1
Plasmodium falciparum DNA repair protein RAD2, putative 0.0044 1 1
Trypanosoma cruzi ribosomal RNA adenine dimethylase family protein, putative 0.0043 0.9389 1
Chlamydia trachomatis rRNA small subunit methyltransferase A 0.0043 0.9389 0.5
Treponema pallidum dimethyladenosine transferase 0.0043 0.9389 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.9389 0.8742
Trypanosoma cruzi rRNA dimethyltransferase, putative 0.0043 0.9389 1
Trypanosoma cruzi ribosomal RNA adenine dimethylase family protein, putative 0.0043 0.9389 1
Schistosoma mansoni xp-G/rad2 DNA repair endonuclease family 0.0044 1 1
Brugia malayi Flap endonuclease-1 0.0038 0.5143 0.1719
Leishmania major ribosomal RNA adenine dimethylase family protein, putative 0.0043 0.9389 1
Plasmodium vivax DNA repair protein RAD2, putative 0.0044 1 1
Toxoplasma gondii XPG N-terminal domain-containing protein 0.0044 1 1
Loa Loa (eye worm) ribosomal RNA adenine dimethylase 0.0043 0.9389 0.8742
Giardia lamblia Dimethyladenosine transferase 0.0043 0.9389 1
Plasmodium vivax dimethyladenosine transferase, putative 0.0043 0.9389 0.8742
Schistosoma mansoni dimethyladenosine transferase 0.0043 0.9389 0.9389
Trichomonas vaginalis dimethyladenosine transferase, putative 0.0043 0.9389 0.8742
Wolbachia endosymbiont of Brugia malayi dimethyladenosine transferase 0.0043 0.9389 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.028 nM Inhibitory concentration against the Flap endonuclease-1 ChEMBL. 15603939
IC50 (binding) = 0.028 nM Inhibitory concentration against the Flap endonuclease-1 ChEMBL. 15603939
IC50 (binding) = 3.99 nM Inhibitory concentration against the xeroderma pigmentosum G ChEMBL. 15603939
IC50 (binding) = 3.99 nM Inhibitory concentration against the xeroderma pigmentosum G ChEMBL. 15603939
Potency (functional) 0.1069 uM PubChem BioAssay. qHTS Assay for the Inhibitors of FEN1: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) 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

1 literature reference was collected for this gene.

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