Detailed information for compound 1318751

Basic information

Technical information
  • TDR Targets ID: 1318751
  • Name: 3-[(2-methylphenyl)methylsulfanyl]-5-pyridin- 2-yl-1,2,4-triazol-4-amine
  • MW: 297.378 | Formula: C15H15N5S
  • H donors: 1 H acceptors: 3 LogP: 2.51 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nn1c(nnc1c1ccccn1)SCc1ccccc1C
  • InChi: 1S/C15H15N5S/c1-11-6-2-3-7-12(11)10-21-15-19-18-14(20(15)16)13-8-4-5-9-17-13/h2-9H,10,16H2,1H3
  • InChiKey: IGKRFCFNSXWYKI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(2-methylphenyl)methylsulfanyl]-5-(2-pyridyl)-1,2,4-triazol-4-amine
  • 3-[(2-methylphenyl)methylthio]-5-(2-pyridyl)-1,2,4-triazol-4-amine
  • [3-[(2-methylbenzyl)thio]-5-(2-pyridyl)-1,2,4-triazol-4-yl]amine
  • ZINC00532494
  • ST5084255
  • SMR000043949
  • MLS000082384

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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative 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 japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus Niemann Pick C1 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 Niemann Pick C1 protein 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 granulosus 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
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
Loa Loa (eye worm) hypothetical protein 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 granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0119 0.1106 0.4755
Brugia malayi MH1 domain containing protein 0.0016 0.0041 0.0019
Schistosoma mansoni Smad4 0.0016 0.0041 0.0366
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0041 0.0041
Schistosoma mansoni hypothetical protein 0.0049 0.0386 0.3426
Brugia malayi MH2 domain containing protein 0.0016 0.0041 0.0019
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0557 0.5634 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0037 0.5
Schistosoma mansoni smad1 5 8 and 0.0016 0.0041 0.0366
Schistosoma mansoni hypothetical protein 0.0049 0.0386 0.3426
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0557 0.5634 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0037 0.0037
Echinococcus multilocularis GPCR, family 2 0.0031 0.0195 0.0195
Schistosoma mansoni smad 0.0016 0.0041 0.0366
Schistosoma mansoni hypothetical protein 0.0049 0.0386 0.3426
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0195 0.0705
Loa Loa (eye worm) hypothetical protein 0.0097 0.0883 0.3762
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0062 0.0523 0.2163
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.0883 0.3762
Echinococcus multilocularis Smad4 0.0016 0.0041 0.0041
Echinococcus granulosus GPCR family 2 0.0031 0.0195 0.1196
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1634 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0041 0.0019
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.0883 0.3762
Echinococcus multilocularis expressed conserved protein 0.0112 0.1032 0.1032
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0195 0.0195
Echinococcus multilocularis smad 0.0016 0.0041 0.0041
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0195 0.0705
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0041 0.0041
Brugia malayi MH1 domain containing protein 0.0016 0.0041 0.0019
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.0405 0.2476
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0037 0.0037
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0037 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.1125 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0037 0.0226
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0037 1
Brugia malayi Smad1 0.0016 0.0041 0.0019
Echinococcus multilocularis protein patched 0.0051 0.0405 0.0405
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.0405 0.0405
Echinococcus granulosus Smad4 0.0016 0.0041 0.0252
Loa Loa (eye worm) Smad1 0.0016 0.0041 0.0019
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0565 0.2347
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.1106 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.1106 0.4755
Brugia malayi MH2 domain containing protein 0.0233 0.2286 1
Schistosoma mansoni hypothetical protein 0.0031 0.0195 0.1736
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.1106 0.1106
Loa Loa (eye worm) hypothetical protein 0.0051 0.0405 0.1635
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0557 0.5634 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0195 0.1736
Loa Loa (eye worm) transcription factor SMAD2 0.0233 0.2286 1
Schistosoma mansoni smad1 5 8 and 0.0016 0.0041 0.0366
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0557 0.5634 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0041 0.0019
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0041 0.0252
Brugia malayi MH2 domain containing protein 0.0016 0.0041 0.0019
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0015 0.0037 0.0065
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0405 0.1635
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0405 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0037 0.0328
Schistosoma mansoni hypothetical protein 0.0067 0.0565 0.5018
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0557 0.5634 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0041 0.0366
Loa Loa (eye worm) hypothetical protein 0.0031 0.0195 0.0705
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0195 0.0195
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0037 0.0037
Schistosoma mansoni patched 1 0.0051 0.0405 0.3595
Treponema pallidum hypothetical protein 0.0557 0.5634 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0037 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0041 0.0252
Brugia malayi CHE-14 protein 0.0051 0.0405 0.1635
Echinococcus multilocularis protein dispatched 1 0.0058 0.0479 0.0479
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1634 0.1634
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0015 0.0037 0.0065
Echinococcus granulosus expressed conserved protein 0.0112 0.1032 0.6315
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0015 0.0037 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.0883 0.3762
Schistosoma mansoni smad1 5 8 and 0.0016 0.0041 0.0366
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0037 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.0386 0.3426
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0195 0.0705
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0037 0.0037
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0015 0.0037 0.5
Echinococcus granulosus Protein patched homolog 1 0.0051 0.0405 0.2476
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0195 0.1196
Echinococcus granulosus smad 0.0016 0.0041 0.0252
Schistosoma mansoni hypothetical protein 0.0031 0.0195 0.1736
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.1106 0.6771
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0195 0.1196
Loa Loa (eye worm) MH2 domain-containing protein 0.0233 0.2286 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0565 0.2347
Giardia lamblia Replication factor C, subunit 1 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0195 0.1736

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 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) 7.3753 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) 14.575 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) 17.7828 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 30.1313 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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