Detailed information for compound 1399473

Basic information

Technical information
  • TDR Targets ID: 1399473
  • Name: 5-methyl-2-[2-(phenoxy)ethyl]-4-phenyl-1,2,4- triazol-3-one
  • MW: 295.336 | Formula: C17H17N3O2
  • H donors: 0 H acceptors: 1 LogP: 2.78 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn(c(=O)n1c1ccccc1)CCOc1ccccc1
  • InChi: 1S/C17H17N3O2/c1-14-18-19(12-13-22-16-10-6-3-7-11-16)17(21)20(14)15-8-4-2-5-9-15/h2-11H,12-13H2,1H3
  • InChiKey: VCQISNTXRSXCHM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC04089159
  • 1W-0861
  • 5-methyl-2-(2-phenoxyethyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
  • MLS000547392
  • SMR000180291

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
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
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
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 Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
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
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
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 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
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 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus histone acetyltransferase KAT2B 0.0048 0.0134 0.0302
Echinococcus granulosus expressed conserved protein 0.0112 0.044 0.1107
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.015 0.0343
Entamoeba histolytica acetyltransferase, GNAT family 0.0044 0.0115 0.2103
Leishmania major hypothetical protein, conserved 0.003 0.0052 1
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.006 0.3557
Loa Loa (eye worm) hypothetical protein 0.0169 0.0715 0.4532
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0052 0.333
Mycobacterium ulcerans hypothetical protein 0.0818 0.3814 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0052 1
Echinococcus multilocularis importin subunit beta 1 0.0032 0.006 0.0107
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0031 0.003
Brugia malayi CHE-14 protein 0.0051 0.015 0.0393
Brugia malayi acetyltransferase, GNAT family protein 0.0162 0.0682 0.1789
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0162 0.0682 0.1746
Giardia lamblia Histone acetyltransferase GCN5 0.0044 0.0115 0.0252
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0048 0.0134 0.0302
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0031 0.003
Schistosoma mansoni hypothetical protein 0.019 0.0813 0.2092
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0052 0.333
Mycobacterium ulcerans putative transglutaminase-like protein 0.0818 0.3814 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.0141 0.032
Echinococcus multilocularis Transglutaminase 0.0818 0.3814 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0052 0.2778
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0474 0.1198
Echinococcus multilocularis protein patched 0.0051 0.015 0.0343
Loa Loa (eye worm) hypothetical protein 0.0051 0.015 0.0848
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.015 0.0343
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.006 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0818 0.3814 0.5
Mycobacterium tuberculosis Conserved protein 0.0818 0.3814 0.5
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0474 1
Echinococcus granulosus Protein patched homolog 1 0.0051 0.015 0.0343
Echinococcus multilocularis expressed conserved protein 0.0112 0.044 0.1107
Echinococcus granulosus snurportin 1 0.0345 0.1554 0.4044
Echinococcus granulosus importin subunit beta 1 0.0032 0.006 0.0107
Schistosoma mansoni hypothetical protein 0.0345 0.1554 0.4044
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.0718 0.184
Plasmodium vivax importin-beta 2, putative 0.0032 0.006 0.3557
Schistosoma mansoni hypothetical protein 0.0049 0.0141 0.032
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.017 0.0396
Loa Loa (eye worm) hypothetical protein 0.0119 0.0474 0.2962
Schistosoma mansoni hypothetical protein 0.0049 0.0141 0.032
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0345 0.1554 1
Echinococcus multilocularis protein dispatched 1 0.0058 0.0184 0.0434
Mycobacterium ulcerans hypothetical protein 0.0818 0.3814 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.017 0.0396
Schistosoma mansoni hypothetical protein 0.0049 0.0141 0.032
Echinococcus granulosus geminin 0.019 0.0813 0.2092
Mycobacterium leprae Conserved hypothetical protein 0.0818 0.3814 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.0718 0.184
Loa Loa (eye worm) hypothetical protein 0.003 0.0052 0.0207
Giardia lamblia Hypothetical protein 0.0818 0.3814 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.002 0.0052
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.006 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0474 0.1243
Echinococcus multilocularis snurportin 1 0.0345 0.1554 0.4044
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0052 0.7809
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0048 0.0134 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.017 0.0396
Plasmodium falciparum importin beta, putative 0.0032 0.006 0.4265
Brugia malayi Importin beta-1 subunit 0.0032 0.006 0.0159
Loa Loa (eye worm) acetyltransferase 0.0162 0.0682 0.4317
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.017 0.0446
Trichomonas vaginalis bromodomain-containing protein, putative 0.0048 0.0134 0.0302
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.017 0.0396
Mycobacterium ulcerans transglutaminase family protein 0.0818 0.3814 0.5
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0031 0.003
Echinococcus multilocularis geminin 0.019 0.0813 0.2092
Leishmania major importin beta-1 subunit, putative 0.0026 0.0031 0.3632
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.017 0.0396
Mycobacterium tuberculosis Conserved hypothetical protein 0.0818 0.3814 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.017 0.098
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0052 0.2778
Mycobacterium leprae Conserved hypothetical protein 0.0818 0.3814 0.5
Mycobacterium tuberculosis Long conserved protein 0.0818 0.3814 0.5
Entamoeba histolytica hypothetical protein 0.0026 0.0031 0.0254
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.017 0.0396
Brugia malayi hypothetical protein 0.0169 0.0715 0.1875
Mycobacterium tuberculosis Hypothetical protein 0.0818 0.3814 0.5
Schistosoma mansoni patched 1 0.0051 0.015 0.0343
Schistosoma mansoni hypothetical protein 0.0818 0.3814 1
Brugia malayi Thioredoxin family protein 0.0818 0.3814 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.017 0.0396
Trichomonas vaginalis peptide N-glycanase, putative 0.0818 0.3814 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0048 0.0134 1
Schistosoma mansoni importin beta-1 0.0032 0.006 0.0107
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0162 0.0682 0.1746
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0048 0.0134 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.015 0.0343
Brugia malayi RNA, U transporter 1 0.0092 0.0345 0.0905
Plasmodium falciparum histone acetyltransferase GCN5 0.0044 0.0115 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0158 0.066 0.1688
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0052 1
Schistosoma mansoni hypothetical protein 0.019 0.0813 0.2092
Echinococcus granulosus Transglutaminase 0.0818 0.3814 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.006 0.0266
Brugia malayi hypothetical protein 0.003 0.0052 0.0135
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0483 0.1221
Giardia lamblia Transglutaminase/protease, putative 0.0818 0.3814 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0205 0.1206
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.015 0.0848
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0474 0.1198
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0031 0.3632

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 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) 11.2202 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 23.1093 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (binding) = 28.1838 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

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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