Detailed information for compound 1343284

Basic information

Technical information
  • TDR Targets ID: 1343284
  • Name: 3-methyl-1-[(4-methylphenyl)methyl]thieno[2,3 -e]pyrimidine-2,4-dione
  • MW: 286.349 | Formula: C15H14N2O2S
  • H donors: 0 H acceptors: 2 LogP: 2.68 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)Cn1c(=O)n(C)c(=O)c2c1ccs2
  • InChi: 1S/C15H14N2O2S/c1-10-3-5-11(6-4-10)9-17-12-7-8-20-13(12)14(18)16(2)15(17)19/h3-8H,9H2,1-2H3
  • InChiKey: QYLBIVXZCRVRSZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-methyl-1-(4-methylbenzyl)thieno[2,3-e]pyrimidine-2,4-quinone
  • 3-Methyl-1-(4-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
  • BAS 15808424
  • ZINC06679738

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.75 0.75
Mycobacterium tuberculosis Carboxylesterase LipT 0.0023 0.0662 0.5
Onchocerca volvulus 0.0023 0.0662 0.5
Schistosoma mansoni acetylcholinesterase 0.0023 0.0662 0.0662
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.007 0.4589 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.75 0.75
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0662 0.0662
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0662 0.5
Echinococcus multilocularis acetylcholinesterase 0.0134 1 1
Echinococcus granulosus carboxylesterase 5A 0.0134 1 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0104 0.75 0.7323
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.007 0.4589 0.4589
Echinococcus multilocularis acetylcholinesterase 0.0134 1 1
Toxoplasma gondii melibiase subfamily protein 0.0104 0.75 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0662 0.0662
Brugia malayi Carboxylesterase family protein 0.0134 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0023 0.0662 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0134 1 1
Brugia malayi Melibiase family protein 0.007 0.4589 0.4206
Loa Loa (eye worm) hypothetical protein 0.007 0.4589 0.4206
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0134 1 1
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0104 0.75 0.7323
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.75 0.75
Mycobacterium ulcerans carboxylesterase, LipT 0.0023 0.0662 0.5
Loa Loa (eye worm) carboxylesterase 0.0134 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0023 0.0662 0.0662
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Onchocerca volvulus 0.0023 0.0662 0.5
Onchocerca volvulus 0.0023 0.0662 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.007 0.4589 0.4589
Echinococcus granulosus acetylcholinesterase 0.0134 1 1
Onchocerca volvulus 0.0023 0.0662 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 0.75 0.75
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0104 0.75 0.7323
Echinococcus granulosus acetylcholinesterase 0.0134 1 1
Schistosoma mansoni gliotactin 0.0023 0.0662 0.0662
Loa Loa (eye worm) acetylcholinesterase 1 0.0134 1 1
Onchocerca volvulus 0.0023 0.0662 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0023 0.0662 0.0662
Schistosoma mansoni neuroligin 3 (S09 family) 0.0023 0.0662 0.0662

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6294 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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