Detailed information for compound 1372374

Basic information

Technical information
  • TDR Targets ID: 1372374
  • Name: 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1 ,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinazol in-4-one
  • MW: 421.515 | Formula: C22H23N5O2S
  • H donors: 1 H acceptors: 5 LogP: 3.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(SCc2nc(O)c3c(n2)cccc3)nnc1COc1c(C)cccc1C
  • InChi: 1S/C22H23N5O2S/c1-4-27-19(12-29-20-14(2)8-7-9-15(20)3)25-26-22(27)30-13-18-23-17-11-6-5-10-16(17)21(28)24-18/h5-11H,4,12-13H2,1-3H3,(H,23,24,28)
  • InChiKey: AJJKJHUWMGNZCA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[[5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]-1H-quinazolin-4-one
  • ZINC01059640
  • 2-[({5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}thio)methyl]-4(3H)-quinazolinone
  • MLS000862378
  • SMR000300839
  • STK151628

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0059 1 0.5
Brugia malayi Fibulin-1 precursor 0.0044 0.3072 0.3072
Entamoeba histolytica hypothetical protein 0.0043 0.2629 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.2629 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.84 0.84
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2629 0.2629
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.84 0.84
Schistosoma mansoni egf-like domain protein 0.0044 0.3072 0.3072
Brugia malayi Kringle domain containing protein 0.0059 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.84 0.84
Loa Loa (eye worm) hypothetical protein 0.0044 0.3072 0.3072
Echinococcus granulosus laminin 0.0044 0.3072 0.3072
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2629 0.2629
Onchocerca volvulus 0.0059 1 1
Schistosoma mansoni hypothetical protein 0.0043 0.2629 0.2629
Echinococcus granulosus Tolloid protein 1 0.0044 0.3072 0.3072
Loa Loa (eye worm) hypothetical protein 0.0044 0.3072 0.3072
Echinococcus granulosus tissue type plasminogen activator 0.0059 1 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0044 0.3072 0.3072
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.84 0.84
Loa Loa (eye worm) TK/ROR protein kinase 0.0059 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0059 1 0.5
Toxoplasma gondii kringle domain-containing protein 0.0059 1 1
Leishmania major hypothetical protein, conserved 0.0059 1 0.5
Echinococcus multilocularis fibrillin 1 0.0044 0.3072 0.3072
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.84 0.84
Loa Loa (eye worm) hypothetical protein 0.0044 0.3072 0.3072
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.84 0.84
Loa Loa (eye worm) hypothetical protein 0.0044 0.3072 0.3072
Entamoeba histolytica hypothetical protein 0.0043 0.2629 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 1 1
Echinococcus multilocularis Tolloid protein 1 0.0044 0.3072 0.3072
Toxoplasma gondii calcium binding egf domain-containing protein 0.0044 0.3072 0.3072
Brugia malayi hypothetical protein 0.0043 0.2629 0.2629
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0044 0.3072 0.3072
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0059 1 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0044 0.3072 0.3072
Echinococcus multilocularis tissue type plasminogen activator 0.0059 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0044 0.3072 0.3072
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.84 0.84
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0044 0.3072 0.3072
Giardia lamblia High cysteine protein 0.0038 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2629 0.2629
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.84 0.84
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0044 0.3072 0.3072
Loa Loa (eye worm) hypothetical protein 0.0044 0.3072 0.3072
Echinococcus multilocularis laminin 0.0044 0.3072 0.3072
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0044 0.3072 0.3072
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.84 0.84
Entamoeba histolytica hypothetical protein 0.0043 0.2629 0.5
Schistosoma mansoni hypothetical protein 0.0059 1 1
Onchocerca volvulus Arrow homolog 0.0044 0.3072 0.3072

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 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 (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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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