Detailed information for compound 1423246

Basic information

Technical information
  • TDR Targets ID: 1423246
  • Name: 3-methyl-2-[(3-methylphenyl)methylsulfanyl]qu inazolin-4-one
  • MW: 296.387 | Formula: C17H16N2OS
  • H donors: 0 H acceptors: 1 LogP: 3.68 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)CSc1nc2ccccc2c(=O)n1C
  • InChi: 1S/C17H16N2OS/c1-12-6-5-7-13(10-12)11-21-17-18-15-9-4-3-8-14(15)16(20)19(17)2/h3-10H,11H2,1-2H3
  • InChiKey: HHNFEEWVQWGNKE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-methyl-2-[(3-methylphenyl)methylthio]-4-quinazolinone
  • 3-methyl-2-[(3-methylbenzyl)thio]quinazolin-4-one
  • STK299915

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0237 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.21 0.4727
Loa Loa (eye worm) hypothetical protein 0.0085 0.2627 0.2627
Loa Loa (eye worm) hypothetical protein 0.006 0.1629 0.1629
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.4444 0.4444
Echinococcus multilocularis tar DNA binding protein 0.0131 0.4444 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4954 0.4954
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0145 0.0145
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4444 0.4444
Trichomonas vaginalis glutaminase, putative 0.0272 1 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0232 0.0232
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0324 0.0728
Brugia malayi hypothetical protein 0.0025 0.0237 0.0237
Brugia malayi PHD-finger family protein 0.003 0.0437 0.0437
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0145 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.4954 0.4954
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.0061 0.0138
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0875 0.0875
Echinococcus granulosus zinc finger protein 0.0024 0.0182 0.0409
Brugia malayi RNA binding protein 0.0131 0.4444 0.4444
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4444 0.4444
Loa Loa (eye worm) hypothetical protein 0.0049 0.1194 0.1194
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0061 0.0138
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0964 0.2169
Loa Loa (eye worm) RNA binding protein 0.0131 0.4444 0.4444
Schistosoma mansoni glutaminase 0.0272 1 1
Brugia malayi Bromodomain containing protein 0.0046 0.1077 0.1077
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0966 0.2174
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4444 0.4444
Schistosoma mansoni bromodomain containing protein 0.0076 0.2272 0.2272
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.21 0.4727
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0061 0.0138
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0237 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0061 0.0061
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0061 0.0061
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0324 0.0728
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0237 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0875 0.0875
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1629 0.1629
Entamoeba histolytica hypothetical protein 0.0043 0.0966 1
Brugia malayi Bromodomain containing protein 0.0091 0.2832 0.2832
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.0061 0.0138
Loa Loa (eye worm) TAR-binding protein 0.0131 0.4444 0.4444
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.4444 0.4444
Schistosoma mansoni ap endonuclease 0.0023 0.0145 0.0145
Loa Loa (eye worm) hypothetical protein 0.0025 0.0237 0.0237
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0966 0.2174
Leishmania major hypothetical protein, conserved 0.0025 0.0237 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0145 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0145 0.5
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4444 0.4444
Loa Loa (eye worm) glutaminase 0.0272 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0145 0.0326
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0145 0.0326
Brugia malayi hypothetical protein 0.0043 0.0966 0.0966
Echinococcus multilocularis zinc finger protein 0.0024 0.0182 0.0409
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0061 0.0061
Schistosoma mansoni ap endonuclease 0.0023 0.0145 0.0145
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0966 0.0966
Schistosoma mansoni zinc finger protein 0.0024 0.0182 0.0182
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1629 0.1629
Loa Loa (eye worm) hypothetical protein 0.0046 0.108 0.108
Brugia malayi TAR-binding protein 0.0131 0.4444 0.4444
Mycobacterium ulcerans glutaminase 0.0272 1 1
Schistosoma mansoni hypothetical protein 0.0043 0.0966 0.0966
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1629 0.1629
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4954 0.4954
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0324 0.0324
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0237 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0145 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0232 0.0232
Loa Loa (eye worm) hypothetical protein 0.0052 0.1285 0.1285
Entamoeba histolytica hypothetical protein 0.0043 0.0966 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0145 0.0145
Schistosoma mansoni tar DNA-binding protein 0.0131 0.4444 0.4444
Loa Loa (eye worm) hypothetical protein 0.0021 0.0061 0.0061
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0237 1
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.009 0.009
Schistosoma mansoni hypothetical protein 0.0041 0.0875 0.0875
Entamoeba histolytica hypothetical protein 0.0043 0.0966 1
Entamoeba histolytica hypothetical protein 0.0043 0.0966 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0061 0.0061
Loa Loa (eye worm) glutaminase 2 0.0272 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0964 0.2169
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0237 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0237 1
Echinococcus granulosus tar DNA binding protein 0.0131 0.4444 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0947 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.2213 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.1154 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: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS for antagonists of the Thyroid Stimulation Hormone Receptor: Hit Validation in Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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) 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

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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