Detailed information for compound 1374877

Basic information

Technical information
  • TDR Targets ID: 1374877
  • Name: 2-ethylsulfanyl-3-(2-methylprop-2-enyl)quinaz olin-4-one
  • MW: 260.355 | Formula: C14H16N2OS
  • H donors: 0 H acceptors: 1 LogP: 3.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSc1nc2ccccc2c(=O)n1CC(=C)C
  • InChi: 1S/C14H16N2OS/c1-4-18-14-15-12-8-6-5-7-11(12)13(17)16(14)9-10(2)3/h5-8H,2,4,9H2,1,3H3
  • InChiKey: QUKDAEFGIYFMIQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(ethylthio)-3-(2-methylprop-2-enyl)-4-quinazolinone
  • 2-(ethylthio)-3-(2-methylprop-2-enyl)quinazolin-4-one
  • ZINC00234111
  • 2-Ethylsulfanyl-3-(2-methyl-allyl)-3H-quinazolin-4-one
  • MLS000031151
  • SMR000012032
  • NCGC00025626-03
  • STOCK2S-67459
  • BAS 03184703

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis hexokinase 0.06 1 1
Brugia malayi Transient-receptor-potential like protein 0.0044 0.0044 0.0044
Schistosoma mansoni transient receptor potential channel 0.0117 0.1361 0.1361
Brugia malayi hexokinase type II 0.0191 0.2677 0.2677
Loa Loa (eye worm) hexokinase 0.06 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1844 0.1844
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.1291 0.1253
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0341 0.0341
Echinococcus granulosus hexokinase 0.06 1 1
Onchocerca volvulus 0.06 1 1
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.1291 0.1253
Echinococcus multilocularis geminin 0.0205 0.2926 0.2895
Loa Loa (eye worm) hypothetical protein 0.0074 0.0581 0.0581
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.1361 0.1361
Loa Loa (eye worm) hexokinase 0.0376 0.5999 0.5999
Entamoeba histolytica hexokinase 2 0.06 1 0.5
Echinococcus granulosus hexokinase 0.06 1 1
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.0651 0.061
Onchocerca volvulus 0.06 1 1
Trypanosoma brucei hexokinase 0.06 1 0.5
Brugia malayi Hexokinase family protein 0.0376 0.5999 0.5999
Trypanosoma cruzi hexokinase, putative 0.06 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.2926 0.2926
Loa Loa (eye worm) hypothetical protein 0.0117 0.1361 0.1361
Schistosoma mansoni transient receptor potential channel 0.0078 0.0651 0.0651
Loa Loa (eye worm) hypothetical protein 0.0044 0.0044 0.0044
Brugia malayi follicle stimulating hormone receptor 0.028 0.427 0.427
Schistosoma mansoni hypothetical protein 0.0205 0.2926 0.2926
Trypanosoma brucei hexokinase, putative 0.06 1 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1844 0.1844
Echinococcus multilocularis hexokinase 0.06 1 1
Echinococcus granulosus hexokinase 0.06 1 1
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.1361 0.1323
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.0651 0.061
Schistosoma mansoni transient receptor potential channel 0.0078 0.0651 0.0651
Trypanosoma brucei hexokinase 0.06 1 0.5
Echinococcus multilocularis hexokinase 0.06 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.427 0.427
Toxoplasma gondii hexokinase 0.06 1 0.5
Treponema pallidum hexokinase (hxk) 0.06 1 0.5
Entamoeba histolytica hexokinase 1 0.06 1 0.5
Loa Loa (eye worm) hexokinase 0.0186 0.2586 0.2586
Trypanosoma cruzi hexokinase, putative 0.06 1 0.5
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.1361 0.1323
Loa Loa (eye worm) hypothetical protein 0.0191 0.2677 0.2677
Loa Loa (eye worm) hexokinase 0.06 1 1
Loa Loa (eye worm) hypothetical protein 0.0409 0.6586 0.6586
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0341 0.0341
Plasmodium vivax hexokinase, putative 0.06 1 0.5
Onchocerca volvulus 0.06 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0341 0.0341
Brugia malayi Hexokinase family protein 0.06 1 1
Leishmania major hexokinase, putative 0.06 1 0.5
Plasmodium falciparum hexokinase 0.06 1 0.5
Loa Loa (eye worm) hexokinase type II 0.06 1 1
Schistosoma mansoni hexokinase 0.06 1 1
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.0651 0.061
Loa Loa (eye worm) hypothetical protein 0.006 0.0341 0.0341
Echinococcus granulosus hexokinase type 2 0.06 1 1
Echinococcus multilocularis hexokinase type 2 0.06 1 1
Echinococcus granulosus geminin 0.0205 0.2926 0.2895
Brugia malayi Hexokinase family protein 0.0186 0.2586 0.2586
Leishmania major hexokinase, putative 0.06 1 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.0651 0.061
Loa Loa (eye worm) hypothetical protein 0.0191 0.2677 0.2677
Brugia malayi MH2 domain containing protein 0.0144 0.1844 0.1844

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 4.7307 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256] ChEMBL. No reference
Potency (functional) 1.122 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 14.1254 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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
Potency (functional) 29.0929 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 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

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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