Detailed information for compound 1327429

Basic information

Technical information
  • TDR Targets ID: 1327429
  • Name: 2-[[4-ethyl-5-[[(4-methylphenyl)amino]methyl] -1,2,4-triazol-3-yl]sulfanyl]-N-(phenylmethyl )acetamide
  • MW: 395.521 | Formula: C21H25N5OS
  • H donors: 2 H acceptors: 3 LogP: 3.29 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(SCC(=O)NCc2ccccc2)nnc1CNc1ccc(cc1)C
  • InChi: 1S/C21H25N5OS/c1-3-26-19(14-22-18-11-9-16(2)10-12-18)24-25-21(26)28-15-20(27)23-13-17-7-5-4-6-8-17/h4-12,22H,3,13-15H2,1-2H3,(H,23,27)
  • InChiKey: GMZXPOBDIWJXTI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-ethyl-5-[[(4-methylphenyl)amino]methyl]-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)acetamide
  • N-(benzyl)-2-[[4-ethyl-5-[[(4-methylphenyl)amino]methyl]-1,2,4-triazol-3-yl]thio]acetamide
  • 2-[[4-ethyl-5-[[(4-methylphenyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylmethyl)ethanamide
  • ZINC00905055
  • ASN 04010800
  • N-Benzyl-2-[4-ethyl-5-(p-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
  • MLS000072523
  • Oprea1_432912
  • SMR000002805
  • MLS000882332

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 mitogen-activated protein kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0012 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.147 1
Treponema pallidum DNA ligase (lig) 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.013 0.013
Brugia malayi MH2 domain containing protein 0.0116 0.3095 0.5592
Schistosoma mansoni hypothetical protein 0.0016 0.013 0.013
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.147 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.147 0.5
Loa Loa (eye worm) TAR-binding protein 0.0199 0.5535 1
Schistosoma mansoni tar DNA-binding protein 0.0199 0.5535 0.5535
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.147 1
Schistosoma mansoni tar DNA-binding protein 0.0199 0.5535 0.5535
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.147 0.2656
Loa Loa (eye worm) hypothetical protein 0.0051 0.117 0.2115
Schistosoma mansoni hypothetical protein 0.0016 0.013 0.013
Chlamydia trachomatis DNA ligase 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.013 0.0234
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.147 0.147
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.147 0.147
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0186 0.5152 0.5152
Plasmodium vivax replication factor C subunit 1, putative 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.013 0.013
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.147 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.147 1
Entamoeba histolytica hypothetical protein 0.0012 0 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.147 0.147
Schistosoma mansoni hypothetical protein 0.035 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.117 0.2115
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.5152 0.5152
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.147 1
Echinococcus multilocularis GPCR, family 2 0.0016 0.013 0.013
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0186 0.5152 0.5152
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0689 0.1244
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0186 0.5152 0.9307
Echinococcus granulosus tar DNA binding protein 0.0199 0.5535 0.5535
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0012 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0186 0.5152 0.5152
Schistosoma mansoni tar DNA-binding protein 0.0199 0.5535 0.5535
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.3095 0.5592
Schistosoma mansoni hypothetical protein 0.035 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.013 0.013
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0199 0.5535 1
Schistosoma mansoni tar DNA-binding protein 0.0199 0.5535 0.5535
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0012 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.147 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0689 0.1244
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.117 0.2115
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.013 0.013
Trypanosoma brucei protein kinase, putative 0.0062 0.147 1
Loa Loa (eye worm) RNA binding protein 0.0199 0.5535 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0186 0.5152 0.9307
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.147 0.147
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0012 0 0.5
Brugia malayi MAP kinase sur-1 0.0062 0.147 0.2656
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.147 1
Brugia malayi RNA recognition motif domain containing protein 0.0199 0.5535 1
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.147 1
Brugia malayi TAR-binding protein 0.0199 0.5535 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0186 0.5152 0.5152
Onchocerca volvulus 0.0012 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.3095 0.5592
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.5152 0.5152
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.013 0.013
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.117 0.2115
Brugia malayi Latrophilin receptor protein 2 0.0016 0.013 0.0234
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.147 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.147 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.5152 0.5152
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.147 1
Brugia malayi RNA binding protein 0.0199 0.5535 1
Echinococcus multilocularis tar DNA binding protein 0.0199 0.5535 0.5535
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.013 0.0234
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.147 0.147
Schistosoma mansoni hypothetical protein 0.0035 0.0689 0.0689
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.013 0.0234
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.013 0.013
Echinococcus multilocularis geminin 0.035 1 1
Schistosoma mansoni tar DNA-binding protein 0.0199 0.5535 0.5535
Plasmodium falciparum replication factor C subunit 1, putative 0.0012 0 0.5
Echinococcus granulosus GPCR family 2 0.0016 0.013 0.013

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) 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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