Detailed information for compound 1224691

Basic information

Technical information
  • TDR Targets ID: 1224691
  • Name: 5-amino-1-[2-[(2-methylphenyl)amino]-2-oxoeth yl]-N-(2-phenylethyl)triazole-4-carboxamide
  • MW: 378.428 | Formula: C20H22N6O2
  • H donors: 3 H acceptors: 4 LogP: 2.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1C)Cn1nnc(c1N)C(=O)NCCc1ccccc1
  • InChi: 1S/C20H22N6O2/c1-14-7-5-6-10-16(14)23-17(27)13-26-19(21)18(24-25-26)20(28)22-12-11-15-8-3-2-4-9-15/h2-10H,11-13,21H2,1H3,(H,22,28)(H,23,27)
  • InChiKey: HIHWEULTBHWKJC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-amino-1-[2-[(2-methylphenyl)amino]-2-oxo-ethyl]-N-(2-phenylethyl)triazole-4-carboxamide
  • 5-amino-1-[2-[(2-methylphenyl)amino]-2-oxoethyl]-N-(2-phenylethyl)-4-triazolecarboxamide
  • 5-amino-1-[2-keto-2-[(2-methylphenyl)amino]ethyl]-N-(2-phenylethyl)triazole-4-carboxamide
  • 5-amino-1-[2-[(2-methylphenyl)amino]-2-oxo-ethyl]-N-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
  • C368-0107
  • NCGC00108095-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0153 0.0264
Brugia malayi steroid hormone receptor 0.0021 0.0153 0.0264
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.833 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0153 0.0264
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0148 0.3798 0.5213
Mycobacterium ulcerans hypothetical protein 0.0192 0.5051 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0021 0.0153 0.0264
Schistosoma mansoni thyroid hormone receptor 0.0286 0.7755 1
Echinococcus granulosus intermediate filament protein 0.003 0.0396 0.0347
Brugia malayi ecdysteroid receptor 0.0021 0.0153 0.0264
Loa Loa (eye worm) steroid hormone receptor 0.0021 0.0153 0.0264
Echinococcus multilocularis thyroid hormone receptor alpha 0.0286 0.7755 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4492 0.4321
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Brugia malayi MH2 domain containing protein 0.0122 0.3045 0.525
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.044 0.1504
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.044 0.0411
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.833 1
Schistosoma mansoni lamin 0.003 0.0396 0.032
Echinococcus multilocularis lamin dm0 0.003 0.0396 0.032
Brugia malayi hypothetical protein 0.0017 0.0032 0.0056
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0396 0.0683
Loa Loa (eye worm) hypothetical protein 0.0021 0.0153 0.0264
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0148 0.3798 0.4794
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.833 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0.0153 0.0264
Brugia malayi photoreceptor-specific nuclear receptor 0.0021 0.0153 0.0264
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.044 0.0378
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.3045 0.525
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0153 0.0264
Brugia malayi hypothetical protein 0.0148 0.3798 0.6548
Loa Loa (eye worm) hypothetical protein 0.0026 0.0301 0.0519
Loa Loa (eye worm) hypothetical protein 0.0021 0.0153 0.0264
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0021 0.0153 0.0264
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0021 0.0153 0.0264
Echinococcus multilocularis musashi 0.003 0.0396 0.032
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0.0153 0.0264
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0265 0.7145 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0153 0.0264
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0153 0.0264
Loa Loa (eye worm) hypothetical protein 0.0021 0.0153 0.0264
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0265 0.7145 0.9197
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.044 0.0378
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0306 0.833 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4492 0.4321
Treponema pallidum fructose-bisphosphate aldolase 0.0306 0.833 0.5
Schistosoma mansoni lamin 0.003 0.0396 0.032
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.1013 0.0735
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0407 0.0364
Loa Loa (eye worm) hypothetical protein 0.0029 0.038 0.0656
Schistosoma mansoni hypothetical protein 0.0148 0.3798 0.4794
Loa Loa (eye worm) hypothetical protein 0.0021 0.0153 0.0264
Loa Loa (eye worm) hypothetical protein 0.003 0.0396 0.0683
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.044 0.0378
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.044 0.0378
Schistosoma mansoni intermediate filament proteins 0.003 0.0396 0.032
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0153 0.0264
Echinococcus granulosus lamin dm0 0.003 0.0396 0.0347
Plasmodium vivax SET domain protein, putative 0.0031 0.044 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0153 0.0264
Giardia lamblia Fructose-bisphosphate aldolase 0.0306 0.833 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.3045 0.525
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.833 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0.0153 0.0264
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.5051 1
Toxoplasma gondii hypothetical protein 0.0059 0.123 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0.0153 0.0264
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0021 0.0153 0.0264
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.833 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0.0153 0.0264
Schistosoma mansoni hypothetical protein 0.0265 0.7145 0.9197
Brugia malayi Pre-SET motif family protein 0.0031 0.044 0.0759
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.0153 0.0264
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0301 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0.0153 0.0264
Echinococcus multilocularis lamin 0.003 0.0396 0.032
Onchocerca volvulus 0.003 0.0396 0.0373
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.1013 0.0735
Brugia malayi nuclear receptor NHR-88 0.0021 0.0153 0.0264
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0021 0.0153 0.0264
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.044 0.0378
Loa Loa (eye worm) hypothetical protein 0.0031 0.044 0.0759
Loa Loa (eye worm) hypothetical protein 0.0021 0.0153 0.0264
Brugia malayi hypothetical protein 0.0026 0.0301 0.0519
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.015 0.3835 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.833 1
Brugia malayi intermediate filament protein 0.003 0.0396 0.0683
Brugia malayi Pre-SET motif family protein 0.0218 0.58 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0306 0.833 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.1335 0.1066
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0301 0.5
Schistosoma mansoni thyroid hormone receptor 0.0286 0.7755 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.833 1
Schistosoma mansoni transcription factor LCR-F1 0.0148 0.3798 0.4794
Loa Loa (eye worm) intermediate filament protein 0.003 0.0396 0.0683
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0021 0.0153 0.0264
Brugia malayi Steroid receptor seven-up type 2 0.0021 0.0153 0.0264
Brugia malayi nuclear hormone receptor 0.0021 0.0153 0.0264
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0218 0.58 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.044 0.0378
Echinococcus granulosus lamin 0.003 0.0396 0.0347
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.1013 0.0735
Onchocerca volvulus 0.003 0.0396 0.0373
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0021 0.0153 0.0264
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0396 0.0683
Onchocerca volvulus 0.0031 0.044 0.0441
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0306 0.833 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0153 0.0264
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.4492 0.4321
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.1013 0.0735
Onchocerca volvulus 0.0248 0.6664 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0.0153 0.0264
Loa Loa (eye worm) hypothetical protein 0.0021 0.0153 0.0264

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 3.5481 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (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

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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