Detailed information for compound 1412943

Basic information

Technical information
  • TDR Targets ID: 1412943
  • Name: ethyl 2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1 ]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]ac etate
  • MW: 424.536 | Formula: C22H20N2O3S2
  • H donors: 0 H acceptors: 2 LogP: 5.32 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CSc1nc2c3ccccc3sc2c(=O)n1Cc1ccc(cc1)C
  • InChi: 1S/C22H20N2O3S2/c1-3-27-18(25)13-28-22-23-19-16-6-4-5-7-17(16)29-20(19)21(26)24(22)12-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3
  • InChiKey: UZLAFJHLDXFGLQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[3-[(4-methylphenyl)methyl]-4-oxo-benzothiopheno[3,2-d]pyrimidin-2-yl]sulfanylacetate
  • 2-[[3-[(4-methylphenyl)methyl]-4-oxo-2-benzothiopheno[3,2-d]pyrimidinyl]thio]acetic acid ethyl ester
  • 2-[[4-keto-3-(4-methylbenzyl)benzothiopheno[3,2-d]pyrimidin-2-yl]thio]acetic acid ethyl ester
  • ethyl 2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]ethanoate
  • K263-0081
  • NCGC00138481-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0152 0.3376 0.5
Brugia malayi Melatonin receptor type 1A 0.0021 0 0.5
Brugia malayi Dopamine receptor protein 1 0.0021 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0152 0.3376 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0152 0.3376 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0152 0.3376 0.5
Plasmodium falciparum lysophospholipase, putative 0.0152 0.3376 0.5
Brugia malayi GnHR receptor homolog 0.0021 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0152 0.3376 0.5
Brugia malayi hypothetical protein 0.0021 0 0.5
Plasmodium falciparum lysophospholipase, putative 0.0152 0.3376 0.5
Brugia malayi hypothetical protein 0.0021 0 0.5
Brugia malayi AKH receptor 0.0021 0 0.5
Brugia malayi G protein-coupled receptor F59B2.13 0.0021 0 0.5
Brugia malayi G-protein coupled receptor 0.0021 0 0.5
Brugia malayi RE15519p 0.0021 0 0.5
Mycobacterium ulcerans lysophospholipase 0.0152 0.3376 0.5
Brugia malayi follicle stimulating hormone receptor 0.0021 0 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0152 0.3376 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0152 0.3376 0.5
Brugia malayi hypothetical protein 0.0021 0 0.5
Plasmodium falciparum esterase, putative 0.0152 0.3376 0.5
Plasmodium vivax PST-A protein 0.0152 0.3376 0.5
Brugia malayi Dopamine receptor 0.0021 0 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0152 0.3376 0.5
Brugia malayi Dopamine receptor protein 2 0.0021 0 0.5
Brugia malayi neuropeptide F receptor 0.0021 0 0.5
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0021 0 0.5
Brugia malayi hypothetical protein 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1006 1
Trypanosoma brucei monoglyceride lipase, putative 0.0152 0.3376 0.5
Brugia malayi hypothetical protein 0.0021 0 0.5
Brugia malayi hypothetical protein 0.0021 0 0.5
Brugia malayi putative neuropeptide receptor NPR1 0.0021 0 0.5
Brugia malayi hypothetical protein 0.0021 0 0.5
Leishmania major monoglyceride lipase, putative 0.0152 0.3376 0.5
Schistosoma mansoni cellular tumor antigen P53 0.006 0.1006 1
Brugia malayi Serotonin receptor 0.0021 0 0.5
Plasmodium falciparum lysophospholipase, putative 0.0152 0.3376 0.5
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0021 0 0.5
Brugia malayi hypothetical protein 0.0021 0 0.5
Brugia malayi putative neuropeptide receptor 0.0021 0 0.5
Brugia malayi G protein-coupled receptor 0.0021 0 0.5
Brugia malayi larval opioid receptor 0.0021 0 0.5
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0021 0 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0152 0.3376 0.5
Brugia malayi sulfakinin receptor protein 0.0021 0 0.5
Brugia malayi neuropeptide F receptor 0.0021 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0152 0.3376 0.5
Brugia malayi hypothetical protein 0.0021 0 0.5
Brugia malayi ORL1-like opioid receptor 0.0021 0 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0152 0.3376 0.5
Brugia malayi hypothetical protein 0.0021 0 0.5
Brugia malayi Serotonin receptor 0.0021 0 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0152 0.3376 0.5
Brugia malayi G-protein coupled receptor 0.0021 0 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0152 0.3376 0.5
Brugia malayi Tachykinin-like peptides receptor 99D 0.0021 0 0.5
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0021 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0152 0.3376 0.5
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0021 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0152 0.3376 0.5
Onchocerca volvulus 0.006 0.1006 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] 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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