Detailed information for compound 1356264

Basic information

Technical information
  • TDR Targets ID: 1356264
  • Name: 3-chloro-N-[[4-ethyl-5-(phenylmethylsulfanyl) -1,2,4-triazol-3-yl]methyl]aniline
  • MW: 358.888 | Formula: C18H19ClN4S
  • H donors: 1 H acceptors: 2 LogP: 4.21 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(CNc2cccc(c2)Cl)nnc1SCc1ccccc1
  • InChi: 1S/C18H19ClN4S/c1-2-23-17(12-20-16-10-6-9-15(19)11-16)21-22-18(23)24-13-14-7-4-3-5-8-14/h3-11,20H,2,12-13H2,1H3
  • InChiKey: MOLFMUMKEXCLQB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-chloro-N-[[4-ethyl-5-(phenylmethylthio)-1,2,4-triazol-3-yl]methyl]aniline
  • [5-(benzylthio)-4-ethyl-1,2,4-triazol-3-yl]methyl-(3-chlorophenyl)amine
  • SMR000011215
  • AG-690/40752736
  • (5-Benzylsulfanyl-4-ethyl-4H-[1,2,4]triazol-3-ylmethyl)-(3-chloro-phenyl)-amine
  • BAS 02241382
  • MLS000031219

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni lamin 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
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed 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
Schistosoma japonicum ko:K07611 lamin, putative 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
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus 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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin 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
Brugia malayi Intermediate filament tail domain containing 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
Loa Loa (eye worm) hypothetical 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
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus 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
Echinococcus multilocularis 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
Loa Loa (eye worm) intermediate filament protein 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
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis musashi 0.0033 0.3788 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0017 0.0333 0.0333
Loa Loa (eye worm) hypothetical protein 0.0017 0.0333 0.0333
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0749 0.1977
Echinococcus granulosus lamin 0.0033 0.3788 1
Echinococcus granulosus lamin dm0 0.0033 0.3788 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.3788 0.6416
Onchocerca volvulus 0.0033 0.3788 1
Schistosoma mansoni hypothetical protein 0.0019 0.0749 0.0772
Loa Loa (eye worm) hypothetical protein 0.0032 0.3654 0.3654
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0017 0.0333 0.0879
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0749 0.1977
Loa Loa (eye worm) hypothetical protein 0.0041 0.5718 0.5718
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0389 0.0058
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0017 0.0333 0.0879
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0017 0.0333 0.0879
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0017 0.0333 0.0333
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0017 0.0333 0.0879
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Echinococcus multilocularis lamin 0.0033 0.3788 1
Echinococcus multilocularis lamin dm0 0.0033 0.3788 1
Onchocerca volvulus 0.0033 0.3788 1
Brugia malayi intermediate filament protein 0.0033 0.3788 0.3574
Echinococcus multilocularis FTZ F1 alpha 0.0017 0.0333 0.0879
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0017 0.0333 0.0333
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.3788 0.3788
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0017 0.0333 0.0333
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0017 0.0333 0.0879
Loa Loa (eye worm) steroid hormone receptor 0.0017 0.0333 0.0333
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0017 0.0333 0.0879
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0017 0.0333 0.0333
Echinococcus multilocularis GPCR, family 2 0.0019 0.0749 0.1977
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0749 0.1977
Loa Loa (eye worm) hypothetical protein 0.0019 0.0749 0.0749
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0017 0.0333 0.0879
Loa Loa (eye worm) hypothetical protein 0.0033 0.3788 0.3788
Schistosoma mansoni hypothetical protein 0.0041 0.5718 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.3788 0.3574
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0749 0.043
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0017 0.0333 0.0879
Schistosoma mansoni hypothetical protein 0.0019 0.0749 0.0772
Loa Loa (eye worm) hypothetical protein 0.0017 0.0333 0.0333
Echinococcus granulosus ecdysone induced protein 78C 0.0017 0.0333 0.0879
Loa Loa (eye worm) hypothetical protein 0.0017 0.0333 0.0333
Loa Loa (eye worm) hypothetical protein 0.0017 0.0333 0.0333
Echinococcus granulosus intermediate filament protein 0.0033 0.3788 1
Echinococcus granulosus GPCR family 2 0.0019 0.0749 0.1977
Loa Loa (eye worm) hypothetical protein 0.0017 0.0333 0.0333
Loa Loa (eye worm) hypothetical protein 0.0017 0.0333 0.0333
Echinococcus granulosus FTZ F1 alpha 0.0017 0.0333 0.0879
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0749 0.043
Loa Loa (eye worm) hypothetical protein 0.0017 0.0333 0.0333
Echinococcus multilocularis thyroid hormone receptor alpha 0.0017 0.0333 0.0879
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.0017 0.0333 0.0333
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0017 0.0333 0.0879
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0017 0.0333 0.0879
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5718 0.5571
Loa Loa (eye worm) intermediate filament protein 0.0033 0.3788 0.3788
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0749 0.0749
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0749 0.1977
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0017 0.0333 0.0879
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0017 0.0333 0.0879
Schistosoma mansoni lamin 0.0033 0.3788 0.6416
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0017 0.0333 0.0333
Schistosoma mansoni hypothetical protein 0.0019 0.0749 0.0772
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0017 0.0333 0.0879
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Schistosoma mansoni lamin 0.0033 0.3788 0.6416
Echinococcus multilocularis ecdysone induced protein 78C 0.0017 0.0333 0.0879
Schistosoma mansoni hypothetical protein 0.0019 0.0749 0.0772
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0017 0.0333 0.0333

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5104 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 12.5893 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 29.0929 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 50.1187 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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