Detailed information for compound 1430665

Basic information

Technical information
  • TDR Targets ID: 1430665
  • Name: 2-[(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]p yrimidin-2-yl)sulfanylmethyl]-7-(trifluoromet hyl)-1H-quinazolin-4-one
  • MW: 478.51 | Formula: C21H17F3N4O2S2
  • H donors: 1 H acceptors: 4 LogP: 5.32 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(SCc2nc(O)c3c(n2)cc(cc3)C(F)(F)F)nc2c(c1=O)cc(s2)CC
  • InChi: 1S/C21H17F3N4O2S2/c1-3-7-28-19(30)14-9-12(4-2)32-18(14)27-20(28)31-10-16-25-15-8-11(21(22,23)24)5-6-13(15)17(29)26-16/h3,5-6,8-9H,1,4,7,10H2,2H3,(H,25,26,29)
  • InChiKey: SCSSQDKUZFVQHJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(3-allyl-6-ethyl-4-oxo-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-7-(trifluoromethyl)-1H-quinazolin-4-one
  • 2-[[(3-allyl-6-ethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]methyl]-7-(trifluoromethyl)-1H-quinazolin-4-one
  • 2-[[(3-allyl-6-ethyl-4-keto-thieno[2,3-d]pyrimidin-2-yl)thio]methyl]-7-(trifluoromethyl)-1H-quinazolin-4-one
  • 2-[(6-ethyl-4-oxo-3-prop-2-enyl-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-7-(trifluoromethyl)-1H-quinazolin-4-one
  • T5345360
  • MLS000394197
  • SMR000248582

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni DNA polymerase eta 0.0054 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0053 0.9723 0.9723
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0053 0.9723 0.9723
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0053 0.9723 0.9723
Onchocerca volvulus 0.0053 0.9723 0.5
Schistosoma mansoni coup transcription factor 0.0053 0.9723 0.9723
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0053 0.9723 0.9723
Schistosoma mansoni steroid hormone receptor ad4bp 0.0053 0.9723 0.9723
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0053 0.9723 0.9723
Schistosoma mansoni thyroid hormone receptor 0.0053 0.9723 0.9723
Schistosoma mansoni thyroid hormone receptor 0.0053 0.9723 0.9723
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0053 0.9723 0.9723
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0053 0.9723 0.9723
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0053 0.9723 0.9723
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0053 0.9723 0.9723
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0053 0.9723 0.9723
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0053 0.9723 0.9723
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0053 0.9723 0.9723
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0053 0.9723 0.9723
Schistosoma mansoni nuclear hormone receptor 0.0053 0.9723 0.9723
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0053 0.9723 0.9723
Echinococcus multilocularis thyroid hormone receptor alpha 0.0053 0.9723 0.9723
Brugia malayi nuclear receptor NHR-88 0.0053 0.9723 0.9723
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0053 0.9723 0.9723
Loa Loa (eye worm) hypothetical protein 0.0053 0.9723 0.9723
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0053 0.9723 0.9723
Trypanosoma brucei DNA polymerase eta, putative 0.0054 1 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0053 0.9723 0.9723
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0053 0.9723 0.9723
Loa Loa (eye worm) hypothetical protein 0.0053 0.9723 0.9723
Brugia malayi ecdysteroid receptor 0.0053 0.9723 0.9723
Leishmania major DNA polymerase eta, putative 0.0054 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0053 0.9723 0.9723
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0053 0.9723 0.9723
Brugia malayi nuclear hormone receptor 0.0053 0.9723 0.9723
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0053 0.9723 0.9723
Echinococcus multilocularis dna polymerase eta 0.0054 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0053 0.9723 0.9723
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0053 0.9723 0.9723
Echinococcus granulosus dna polymerase eta 0.0054 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0053 0.9723 0.9723
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0053 0.9723 0.9723
Loa Loa (eye worm) steroid hormone receptor 0.0053 0.9723 0.9723
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0053 0.9723 0.9723
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0053 0.9723 0.9723
Brugia malayi photoreceptor-specific nuclear receptor 0.0053 0.9723 0.9723
Onchocerca volvulus Protein ultraspiracle homolog 0.0053 0.9723 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0053 0.9723 0.9723
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.379 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0053 0.9723 0.9723
Loa Loa (eye worm) hypothetical protein 0.0053 0.9723 0.9723
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0053 0.9723 0.9723
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0053 0.9723 0.9723
Brugia malayi steroid hormone receptor 0.0053 0.9723 0.9723
Echinococcus multilocularis FTZ F1 alpha 0.0053 0.9723 0.9723
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0053 0.9723 0.9723
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0053 0.9723 0.9723
Brugia malayi Steroid receptor seven-up type 2 0.0053 0.9723 0.9723
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0053 0.9723 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.9723 0.9723
Echinococcus granulosus FTZ F1 alpha 0.0053 0.9723 0.9723
Loa Loa (eye worm) hypothetical protein 0.0053 0.9723 0.9723
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0053 0.9723 0.9723
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0053 0.9723 0.9723
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0053 0.9723 0.9723
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0053 0.9723 0.9723
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0053 0.9723 0.9723
Loa Loa (eye worm) hypothetical protein 0.0054 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0053 0.9723 0.9723
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0053 0.9723 0.9723
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0053 0.9723 0.9723
Loa Loa (eye worm) hypothetical protein 0.0053 0.9723 0.9723
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0053 0.9723 0.9723
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0053 0.9723 0.9723
Loa Loa (eye worm) hypothetical protein 0.0053 0.9723 0.9723
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0053 0.9723 0.9723
Loa Loa (eye worm) hypothetical protein 0.0053 0.9723 0.9723
Onchocerca volvulus Bile acid receptor homolog 0.0053 0.9723 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (binding) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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