Detailed information for compound 903107

Basic information

Technical information
  • TDR Targets ID: 903107
  • Name: 8-[[5-(difluoromethylsulfanyl)-4-ethyl-1,2,4- triazol-3-yl]methoxy]quinoline
  • MW: 336.36 | Formula: C15H14F2N4OS
  • H donors: 0 H acceptors: 3 LogP: 3.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(COc2cccc3c2nccc3)nnc1SC(F)F
  • InChi: 1S/C15H14F2N4OS/c1-2-21-12(19-20-15(21)23-14(16)17)9-22-11-7-3-5-10-6-4-8-18-13(10)11/h3-8,14H,2,9H2,1H3
  • InChiKey: NMEMZDLWSWPXSC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-[[5-(difluoromethylthio)-4-ethyl-1,2,4-triazol-3-yl]methoxy]quinoline
  • 8-({5-[(difluoromethyl)thio]-4-ethyl-4H-1,2,4-triazol-3-yl}methoxy)quinoline
  • MLS000675562
  • SMR000293838
  • ZINC04304467

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
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 guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
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 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni thyroid hormone receptor 0.146 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0108 0.0365 1
Echinococcus granulosus ecdysone induced protein 78C 0.0108 0.0365 0.0395
Schistosoma mansoni hypothetical protein 0.0205 0.1051 0.1051
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0108 0.0365 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0108 0.0365 0.0365
Brugia malayi photoreceptor-specific nuclear receptor 0.0108 0.0365 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0108 0.0365 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0108 0.0365 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0108 0.0365 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0108 0.0365 1
Echinococcus multilocularis geminin 0.0205 0.1051 0.1051
Schistosoma mansoni nuclear hormone receptor 0.0108 0.0365 0.0365
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0108 0.0365 0.0395
Loa Loa (eye worm) hypothetical protein 0.0108 0.0365 1
Echinococcus multilocularis FTZ F1 alpha 0.0108 0.0365 0.0365
Loa Loa (eye worm) hypothetical protein 0.0108 0.0365 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0108 0.0365 0.0365
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0108 0.0365 0.0365
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0108 0.0365 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0365 1
Brugia malayi nuclear receptor NHR-88 0.0108 0.0365 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0108 0.0365 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0108 0.0365 0.0395
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0108 0.0365 0.0365
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0108 0.0365 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0108 0.0365 0.0365
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0108 0.0365 0.0395
Loa Loa (eye worm) steroid hormone receptor 0.0108 0.0365 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0108 0.0365 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0108 0.0365 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.1351 0.9226 1
Onchocerca volvulus 0.0108 0.0365 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0108 0.0365 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0108 0.0365 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0365 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0108 0.0365 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0108 0.0365 0.0365
Schistosoma mansoni retinoic acid receptor RXR 0.0108 0.0365 0.0365
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.1351 0.9226 0.9226
Echinococcus granulosus geminin 0.0205 0.1051 0.1139
Schistosoma mansoni steroid hormone receptor ad4bp 0.0108 0.0365 0.0365
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0108 0.0365 0.0365
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0108 0.0365 1
Onchocerca volvulus Bile acid receptor homolog 0.0108 0.0365 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0108 0.0365 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0108 0.0365 1
Schistosoma mansoni hypothetical protein 0.1351 0.9226 0.9226
Brugia malayi steroid hormone receptor 0.0108 0.0365 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0365 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0108 0.0365 0.0365
Brugia malayi Steroid receptor seven-up type 2 0.0108 0.0365 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0108 0.0365 0.0365
Schistosoma mansoni RAR-like nuclear receptor 0.0108 0.0365 0.0365
Brugia malayi Nuclear hormone receptor-like 1 0.0108 0.0365 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0108 0.0365 0.0365
Schistosoma mansoni coup transcription factor 0.0108 0.0365 0.0365
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0108 0.0365 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0108 0.0365 0.0395
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0108 0.0365 0.0365
Echinococcus granulosus FTZ F1 alpha 0.0108 0.0365 0.0395
Schistosoma mansoni hypothetical protein 0.0205 0.1051 0.1051
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0108 0.0365 0.0365
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0108 0.0365 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0108 0.0365 0.0395
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0108 0.0365 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0108 0.0365 0.0365
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0108 0.0365 0.0395
Brugia malayi ecdysteroid receptor 0.0108 0.0365 1
Schistosoma mansoni thyroid hormone receptor 0.146 1 1
Brugia malayi nuclear hormone receptor 0.0108 0.0365 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0108 0.0365 0.0395
Loa Loa (eye worm) hypothetical protein 0.0108 0.0365 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0108 0.0365 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0108 0.0365 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0365 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0365 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 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 Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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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