Detailed information for compound 1427170

Basic information

Technical information
  • TDR Targets ID: 1427170
  • Name: 1-[(4-methylphenyl)methyl]-4-phenyltriazole
  • MW: 249.31 | Formula: C16H15N3
  • H donors: 0 H acceptors: 2 LogP: 3.31 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)Cn1nnc(c1)c1ccccc1
  • InChi: 1S/C16H15N3/c1-13-7-9-14(10-8-13)11-19-12-16(17-18-19)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
  • InChiKey: KAMXFUGPWQAKET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(4-methylphenyl)methyl]-4-phenyl-triazole
  • 1-(4-methylbenzyl)-4-phenyl-triazole
  • 1-[(4-methylphenyl)methyl]-4-phenyl-1,2,3-triazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica Niemann-Pick C1 protein, putative 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
Echinococcus multilocularis expressed conserved 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 mansoni niemann-pick C1 (NPC1) 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
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
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 multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved 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
Brugia malayi Niemann-Pick C1 protein precursor 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 granulosus Niemann Pick C1 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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
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
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.2453 0.3582
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0131 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.1988 0.2951
Brugia malayi Bromodomain containing protein 0.0085 0.4334 0.6483
Schistosoma mansoni hypothetical protein 0.0049 0.1988 0.2951
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0131 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0131 0.0198
Brugia malayi PHD-finger family protein 0.0028 0.0588 0.0704
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0131 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.6614 0.6614
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.211 0.3191
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0411 0.061
Loa Loa (eye worm) hypothetical protein 0.0046 0.1771 0.2678
Loa Loa (eye worm) hypothetical protein 0.0051 0.211 0.3191
Schistosoma mansoni bromodomain containing protein 0.0071 0.3458 0.5133
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.6736 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.6614 0.6614
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0131 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.1412 0.1412
Schistosoma mansoni hypothetical protein 0.0049 0.1988 0.2951
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0046 0.0069
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.211 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.6614 1
Brugia malayi Bromodomain containing protein 0.0043 0.1589 0.2249
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0411 0.0411
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.2453 0.3582
Schistosoma mansoni hypothetical protein 0.0023 0.0268 0.0397
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0131 0.5
Schistosoma mansoni zinc finger protein 0.0022 0.0189 0.028
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0067 0.319 0.319
Schistosoma mansoni ap endonuclease 0.0021 0.0131 0.0195
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0131 0.0131
Echinococcus multilocularis Niemann Pick C1 protein 0.017 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0131 0.0131
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0131 0.5
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.6614 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0131 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.1412 0.1412
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.211 0.211
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0131 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0131 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.1914 0.2894
Loa Loa (eye worm) hypothetical protein 0.0043 0.1594 0.2411
Schistosoma mansoni patched 1 0.0051 0.211 0.3133
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0067 0.319 0.319
Schistosoma mansoni hypothetical protein 0.0038 0.1273 0.189
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0268 0.0405
Echinococcus multilocularis protein dispatched 1 0.0058 0.2589 0.2589
Echinococcus granulosus zinc finger protein 0.0022 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0038 0.1273 0.1925
Echinococcus multilocularis expressed conserved protein 0.0112 0.6136 0.6136
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0411 0.0411
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.6614 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.211 0.211
Echinococcus granulosus Protein patched homolog 1 0.0051 0.211 0.211
Loa Loa (eye worm) hypothetical protein 0.008 0.4014 0.6069
Loa Loa (eye worm) hypothetical protein 0.0056 0.2453 0.3709
Echinococcus multilocularis zinc finger protein 0.0022 0.0189 0.0189
Schistosoma mansoni ap endonuclease 0.0021 0.0131 0.0195
Echinococcus granulosus expressed conserved protein 0.0112 0.6136 0.6136
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.1273 0.1762
Toxoplasma gondii exonuclease III APE 0.0021 0.0131 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0131 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.2872 0.4342
Echinococcus multilocularis protein patched 0.0051 0.211 0.211
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0131 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.2453 0.3709
Brugia malayi CHE-14 protein 0.0051 0.211 0.3053
Schistosoma mansoni hypothetical protein 0.0049 0.1988 0.2951

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.2213 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) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 17.7828 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 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) 23.9341 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) 25.9185 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] 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) 35.4813 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.