Detailed information for compound 804063

Basic information

Technical information
  • TDR Targets ID: 804063
  • Name: 5-amino-1-[(4-ethoxyphenyl)methyl]-N-(2-pheny lethyl)triazole-4-carboxamide
  • MW: 365.429 | Formula: C20H23N5O2
  • H donors: 2 H acceptors: 3 LogP: 3.39 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)Cn1nnc(c1N)C(=O)NCCc1ccccc1
  • InChi: 1S/C20H23N5O2/c1-2-27-17-10-8-16(9-11-17)14-25-19(21)18(23-24-25)20(26)22-13-12-15-6-4-3-5-7-15/h3-11H,2,12-14,21H2,1H3,(H,22,26)
  • InChiKey: SOQCIIIEAMBANL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-amino-1-[(4-ethoxyphenyl)methyl]-N-(2-phenylethyl)-4-triazolecarboxamide
  • 5-amino-1-(4-ethoxybenzyl)-N-(2-phenylethyl)triazole-4-carboxamide
  • 5-amino-1-[(4-ethoxyphenyl)methyl]-N-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
  • MLS000117995
  • SMR000094943

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0592 0.1325
Onchocerca volvulus 0.0044 0.0592 0.0592
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0592 0.1328
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0046 0.0103
Schistosoma mansoni hypothetical protein 0.0044 0.0592 0.1326
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0011 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0046 0.0103
Loa Loa (eye worm) notch protein 0.0018 0.0009 0.0011
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0046 0.0103
Brugia malayi hypothetical protein 0.002 0.0046 0.0053
Echinococcus multilocularis Tolloid protein 1 0.0217 0.4453 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0069 0.1148 0.1148
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0592 0.1325
Echinococcus granulosus Mastin 0.002 0.0046 0.0103
Brugia malayi Fibulin-1 precursor 0.0076 0.1307 0.1496
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.0967 0.2165
Echinococcus multilocularis fibrillin 1 0.0076 0.1307 0.2936
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0592 0.1328
Brugia malayi GCC2 and GCC3 family protein 0.0018 0.0009 0.0011
Trichomonas vaginalis set domain proteins, putative 0.0465 1 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0059 0.0928 0.2084
Brugia malayi Hemopexin family protein 0.0044 0.0592 0.0677
Toxoplasma gondii calcium binding egf domain-containing protein 0.0076 0.1307 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.0928 0.2079
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0011 0.5
Brugia malayi Trypsin-like protease protein 5 0.002 0.0046 0.0053
Loa Loa (eye worm) hypothetical protein 0.0094 0.1701 0.1946
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0592 0.0677
Loa Loa (eye worm) hypothetical protein 0.0026 0.0189 0.0216
Loa Loa (eye worm) hypothetical protein 0.0036 0.0403 0.0461
Schistosoma mansoni ap endonuclease 0.0018 0.0011 0.0025
Onchocerca volvulus 0.0059 0.0928 0.0928
Loa Loa (eye worm) hypothetical protein 0.0018 0.0009 0.0011
Loa Loa (eye worm) matrixin family protein 0.0075 0.1287 0.1473
Loa Loa (eye worm) hypothetical protein 0.002 0.0046 0.0053
Onchocerca volvulus 0.0031 0.0301 0.0301
Loa Loa (eye worm) trypsin family protein 0.002 0.0046 0.0053
Loa Loa (eye worm) hypothetical protein 0.0069 0.1156 0.1323
Brugia malayi Nematode astacin protease protein 30 0.0026 0.0189 0.0216
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0046 0.0103
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0046 0.0103
Brugia malayi Calcium binding EGF domain containing protein 0.0036 0.0403 0.0461
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0038 0.0453 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0046 0.0103
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0011 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0011 0.5
Loa Loa (eye worm) AStacin protease 0.013 0.2509 0.2871
Onchocerca volvulus 0.002 0.0046 0.0046
Schistosoma mansoni hypothetical protein 0.002 0.0046 0.0103
Loa Loa (eye worm) hypothetical protein 0.0209 0.4264 0.4879
Brugia malayi Zinc metalloproteinase toh-2 precursor 0.0026 0.0189 0.0216
Loa Loa (eye worm) hypothetical protein 0.002 0.0046 0.0053
Echinococcus granulosus glycoprotein Antigen 5 0.002 0.0046 0.0103
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0217 0.4453 0.5095
Brugia malayi Pre-SET motif family protein 0.0409 0.874 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0218 0.4464 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0592 0.1328
Brugia malayi Muscle positioning protein 4 0.0018 0.0009 0.0011
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0409 0.874 1
Schistosoma mansoni egf-like domain protein 0.0069 0.1156 0.259
Toxoplasma gondii calcium binding egf domain-containing protein 0.0076 0.1307 1
Schistosoma mansoni cpg binding protein 0.0029 0.026 0.0583
Brugia malayi Pre-SET motif family protein 0.0059 0.0928 0.1062
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0018 0.0009 0.0009
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0592 0.1328
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0011 0.5
Brugia malayi Matrixin family protein 0.0075 0.1287 0.1473
Loa Loa (eye worm) matrix metalloproteinase 0.0031 0.0301 0.0345
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0011 0.0026
Onchocerca volvulus 0.0026 0.0189 0.0189
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0592 0.1325
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0059 0.0928 0.2079
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0069 0.1156 0.1323
Echinococcus granulosus Tolloid protein 1 0.0217 0.4453 1
Brugia malayi Matrixin family protein 0.0031 0.0301 0.0345
Brugia malayi Calcium binding EGF domain containing protein 0.0018 0.0009 0.0011
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0113 0.2134 0.4791
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0046 0.0103
Echinococcus multilocularis laminin 0.0076 0.1307 0.2936
Loa Loa (eye worm) hypothetical protein 0.02 0.407 0.4657
Loa Loa (eye worm) hypothetical protein 0.0031 0.0301 0.0345
Plasmodium vivax SET domain protein, putative 0.0059 0.0928 1
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0046 0.0103
Schistosoma mansoni ap endonuclease 0.0018 0.0011 0.0025
Schistosoma mansoni cpg binding protein 0.0029 0.026 0.0583
Onchocerca volvulus 0.0087 0.1548 0.1548
Loa Loa (eye worm) Notch2 0.0018 0.0009 0.0011
Onchocerca volvulus 0.002 0.0046 0.0046
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0046 0.0103
Loa Loa (eye worm) hypothetical protein 0.0018 0.0009 0.0011
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0225 0.0257
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0059 0.0928 0.7073
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0011 1
Onchocerca volvulus Neurogenic locus notch homolog 0.0018 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.0076 0.1307 0.1496
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0018 0.0009 0.0011
Loa Loa (eye worm) matrixin family protein 0.0069 0.1148 0.1313
Brugia malayi CXXC zinc finger family protein 0.0028 0.0225 0.0257
Loa Loa (eye worm) hypothetical protein 0.0018 0.0009 0.0011
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0046 0.0103
Brugia malayi Trypsin family protein 0.02 0.407 0.4657
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0011 0.0011
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.002 0.0046 0.0103
Onchocerca volvulus Matrilysin homolog 0.0031 0.0301 0.0301
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0031 0.0301 0.0675
Loa Loa (eye worm) hypothetical protein 0.0059 0.0928 0.1062
Echinococcus granulosus laminin 0.0076 0.1307 0.2936
Brugia malayi Calcium binding EGF domain containing protein 0.0018 0.0009 0.0011
Loa Loa (eye worm) hypothetical protein 0.002 0.0046 0.0053
Brugia malayi Matrixin family protein 0.0031 0.0301 0.0345
Echinococcus multilocularis glycoprotein Antigen 5 0.002 0.0046 0.0103
Schistosoma mansoni hypothetical protein 0.002 0.0046 0.0103
Loa Loa (eye worm) hypothetical protein 0.002 0.0046 0.0053
Loa Loa (eye worm) hypothetical protein 0.0069 0.1156 0.1323
Echinococcus multilocularis Mastin 0.002 0.0046 0.0103
Loa Loa (eye worm) hypothetical protein 0.02 0.407 0.4657
Brugia malayi Trypsin family protein 0.002 0.0046 0.0053
Brugia malayi astacin protease protein 30 0.0026 0.0189 0.0216
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0011 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0046 0.0053
Mycobacterium ulcerans hypothetical protein 0.002 0.0046 0.0782
Schistosoma mansoni notch 0.0018 0.0009 0.0021
Echinococcus granulosus neurogenic locus notch protein 0.0018 0.0009 0.0021
Echinococcus multilocularis neurogenic locus notch protein 0.0018 0.0009 0.0021
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.002 0.0046 0.0053
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.0826 0.6289
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0037 0.044 0.0985
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0011 0.0026
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.002 0.0046 0.0103
Echinococcus granulosus enteropeptidase 0.002 0.0046 0.0103
Loa Loa (eye worm) hypothetical protein 0.0018 0.0009 0.0011
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0592 0.0677
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0011 0.0011
Brugia malayi Matrixin family protein 0.0031 0.0301 0.0345
Loa Loa (eye worm) hypothetical protein 0.0031 0.0301 0.0345
Onchocerca volvulus 0.0028 0.0225 0.0225
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.02 0.407 0.9118
Schistosoma mansoni cpg binding protein 0.0028 0.0225 0.0504
Onchocerca volvulus 0.02 0.407 0.407
Brugia malayi Calcium binding EGF domain containing protein 0.0076 0.1307 0.1496
Loa Loa (eye worm) DPY-31 protein 0.0026 0.0189 0.0216
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.002 0.0046 0.0103
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0074 0.1257 0.2816
Onchocerca volvulus 0.002 0.0046 0.0046
Onchocerca volvulus 0.002 0.0046 0.0046
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0076 0.1307 0.1496
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0011 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.0928 0.2079
Echinococcus multilocularis transmembrane protease serine 3 0.002 0.0046 0.0103
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0046 0.0103
Onchocerca volvulus 0.018 0.3631 0.3631
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0011 0.5
Mycobacterium ulcerans hydrolase 0.0038 0.0453 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0056 0.0866 0.1945
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0046 0.0103
Onchocerca volvulus Putative cubilin 0.0036 0.0403 0.0403
Loa Loa (eye worm) hypothetical protein 0.0018 0.0009 0.0011
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0046 0.0103
Echinococcus multilocularis enteropeptidase 0.002 0.0046 0.0103
Mycobacterium leprae PROBABLE HYDROLASE 0.0038 0.0453 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0046 0.0103
Echinococcus granulosus transmembrane protease serine 3 0.002 0.0046 0.0103
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0011 0.0013
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0011 0.0013
Onchocerca volvulus Matrilysin homolog 0.0069 0.1148 0.1148
Echinococcus multilocularis cpg binding protein 0.0029 0.026 0.0584
Brugia malayi Nematode astacin protease protein 30 0.0026 0.0189 0.0216
Loa Loa (eye worm) hypothetical protein 0.0031 0.0301 0.0345
Onchocerca volvulus 0.0018 0.0009 0.0009
Echinococcus granulosus cpg binding protein 0.0029 0.026 0.0584
Brugia malayi Trypsin family protein 0.002 0.0046 0.0053
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.002 0.0046 0.0103
Loa Loa (eye worm) hypothetical protein 0.0038 0.0453 0.0518
Onchocerca volvulus Arrow homolog 0.0069 0.1156 0.1156
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0059 0.0928 0.2084
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0038 0.0453 0.0518
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.0928 0.2079
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0069 0.1156 0.1323
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.002 0.0046 0.0103
Brugia malayi Matrixin family protein 0.0031 0.0301 0.0345
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0046 0.0103
Onchocerca volvulus 0.002 0.0046 0.0046
Echinococcus granulosus histone lysine methyltransferase setb 0.0059 0.0928 0.2084
Loa Loa (eye worm) hypothetical protein 0.0018 0.0009 0.0011
Brugia malayi Trypsin family protein 0.002 0.0046 0.0053
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0113 0.2134 0.4791
Loa Loa (eye worm) zinc metalloproteinase toh-2 0.0026 0.0189 0.0216
Brugia malayi zinc metalloproteinase toh-2 precursor 0.0026 0.0189 0.0216
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0217 0.4453 0.9976

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 2.8184 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) 18.526 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) 25.929 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) 39.8107 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) 100 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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