Detailed information for compound 1383475

Basic information

Technical information
  • TDR Targets ID: 1383475
  • Name: 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1, 2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-th iazol-2-yl)acetamide
  • MW: 417.548 | Formula: C19H23N5O2S2
  • H donors: 1 H acceptors: 4 LogP: 3.52 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCCc1nnc(n1C)SCC(=O)Nc1scc(n1)C
  • InChi: 1S/C19H23N5O2S2/c1-13-11-27-18(20-13)21-17(25)12-28-19-23-22-16(24(19)2)6-4-5-14-7-9-15(26-3)10-8-14/h7-11H,4-6,12H2,1-3H3,(H,20,21,25)
  • InChiKey: SAYPXCWZCQVZPR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylthiazol-2-yl)acetamide
  • 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]thio]-N-(4-methyl-2-thiazolyl)acetamide
  • 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]thio]-N-(4-methylthiazol-2-yl)acetamide
  • 2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)ethanamide
  • SMR000077327
  • 2-({5-[3-(4-methoxyphenyl)propyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
  • MLS000050195
  • ZINC02859523
  • STK131616

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) AUR protein kinase 0.0116 0.0522 0.0522
Trypanosoma brucei polo-like protein kinase 0.0099 0.0437 0.8166
Schistosoma mansoni protein kinase 0.0116 0.0522 0.09
Echinococcus multilocularis protein jagged 2 0.0031 0.0102 0.0139
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0998 0.4831 0.6573
Brugia malayi hypothetical protein 0.0286 0.1348 0.1348
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0998 0.4831 0.6573
Giardia lamblia Kinase, STE STE20 0.008 0.0341 0.0506
Loa Loa (eye worm) hypothetical protein 0.0031 0.0102 0.0102
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.0437 0.071
Schistosoma mansoni cpg binding protein 0.0037 0.0131 0.0226
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0116 0.0522 1
Giardia lamblia Kinase, TTK 0.0998 0.4831 1
Echinococcus multilocularis adam 0.0031 0.0102 0.0139
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0099 0.0437 0.0595
Loa Loa (eye worm) hypothetical protein 0.0286 0.1348 0.1348
Schistosoma mansoni hypothetical protein 0.0494 0.2367 0.4085
Leishmania major hypothetical protein, conserved 0.003 0.0101 0.0828
Loa Loa (eye worm) AUR protein kinase 0.0116 0.0522 0.0522
Brugia malayi EGF-like domain containing protein 0.0031 0.0102 0.0102
Trichomonas vaginalis CAMK family protein kinase 0.0998 0.4831 1
Toxoplasma gondii hypothetical protein 0.0031 0.0102 0.085
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.008 0.0341 0.606
Schistosoma mansoni cpg binding protein 0.0035 0.0122 0.021
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.0437 0.071
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0211 0.0232
Echinococcus multilocularis dual specificity mitogen activated protein 0.008 0.0341 0.0464
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0101 0.0828
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0211 0.0232
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0116 0.0522 1
Loa Loa (eye worm) integrin beta-2 0.2055 1 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0023 0.0063 0.5
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.008 0.0341 0.5704
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1348 0.1835
Brugia malayi Protein kinase domain containing protein 0.0998 0.4831 0.4831
Loa Loa (eye worm) AUR protein kinase 0.0116 0.0522 0.0522
Echinococcus granulosus fibrillin 1 0.0031 0.0102 0.0139
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0116 0.0522 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0273 0.4587
Schistosoma mansoni integrin beta subunit 0.1195 0.5795 1
Trichomonas vaginalis STE family protein kinase 0.008 0.0341 0.0506
Schistosoma mansoni kinase 0.0054 0.0217 0.0375
Brugia malayi serine/threonine-protein kinase plk-2 0.0099 0.0437 0.0437
Brugia malayi hypothetical protein 0.003 0.0101 0.0101
Brugia malayi CXXC zinc finger family protein 0.0035 0.0122 0.0122
Echinococcus multilocularis fibrillin 2 0.0031 0.0102 0.0139
Brugia malayi EGF-like domain containing protein 0.0031 0.0102 0.0102
Trypanosoma cruzi polo-like protein kinase, putative 0.0099 0.0437 0.8
Loa Loa (eye worm) hypothetical protein 0.0031 0.0102 0.0102
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0023 0.0063 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0101 0.0828
Loa Loa (eye worm) hypothetical protein 0.003 0.0101 0.0101
Brugia malayi EGF-like domain containing protein 0.0031 0.0102 0.0102
Echinococcus multilocularis aurora kinase A 0.0116 0.0522 0.071
Onchocerca volvulus 0.0035 0.0122 0.0042
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0101 0.0828
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0023 0.0063 0.5
Trypanosoma brucei aurora B kinase 0.0116 0.0522 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0116 0.0522 1
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.008 0.0341 0.606
Toxoplasma gondii aurora kinase 0.0116 0.0522 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0081 0.0346 0.0471
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0318 0.1506 0.1506
Echinococcus granulosus L aminoadipate semialdehyde 0.0081 0.0346 0.0471
Brugia malayi serine/threonine kinase 12 0.0116 0.0522 0.0522
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0099 0.0437 0.0595
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.2367 0.3221
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0023 0.0063 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1348 0.1835
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0657 0.0657
Brugia malayi EGF-like domain containing protein 0.0031 0.0102 0.0102
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0522 0.0888
Schistosoma mansoni cpg binding protein 0.0037 0.0131 0.0226
Entamoeba histolytica protein kinase, putative 0.0116 0.0522 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0019 0.0025
Echinococcus granulosus integrin beta 2 0.1513 0.7349 1
Giardia lamblia Aurora kinase 0.0116 0.0522 0.0888
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.008 0.0341 0.0341
Brugia malayi MH2 domain containing protein 0.0144 0.0657 0.0657
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0023 0.0063 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.0346 0.0346
Mycobacterium leprae conserved hypothetical protein 0.0023 0.0063 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0116 0.0522 1
Schistosoma mansoni hypothetical protein 0.0058 0.0237 0.0409
Onchocerca volvulus 0.0081 0.0346 0.0517
Onchocerca volvulus Serine\/threonine kinase homolog 0.0099 0.0437 0.071
Trichomonas vaginalis STE family protein kinase 0.008 0.0341 0.0506
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0657 0.0657
Loa Loa (eye worm) hypothetical protein 0.0318 0.1506 0.1506
Trypanosoma cruzi polo-like protein kinase, putative 0.0099 0.0437 0.8
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0023 0.0063 0.5
Echinococcus granulosus adam 0.0031 0.0102 0.0139
Trichomonas vaginalis STE family protein kinase 0.008 0.0341 0.0506
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0004 0.0004
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0004 0.0004
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0522 0.0888
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0998 0.4831 1
Brugia malayi Kelch motif family protein 0.0318 0.1506 0.1506
Entamoeba histolytica protein kinase , putative 0.0116 0.0522 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0004 0.0006
Echinococcus multilocularis integrin beta 2 0.1513 0.7349 1
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0522 0.0888
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0019 0.0025
Loa Loa (eye worm) hypothetical protein 0.0031 0.0102 0.0102
Echinococcus granulosus cpg binding protein 0.0037 0.0131 0.0179
Leishmania major protein kinase, putative 0.0116 0.0522 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0312 0.0538
Echinococcus multilocularis fibrillin 1 0.0031 0.0102 0.0139
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0101 0.0828
Trichomonas vaginalis CAMK family protein kinase 0.0998 0.4831 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0116 0.0522 0.071
Brugia malayi serine/threonine-protein kinase 6 0.0116 0.0522 0.0522
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0122 0.0122
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.008 0.0341 0.0341
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0099 0.0437 0.0437
Schistosoma mansoni serine/threonine protein kinase 0.0116 0.0522 0.09
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.0437 0.071
Onchocerca volvulus 0.0058 0.0237 0.0285
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0004 0.0006
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0081 0.0346 0.0346
Brugia malayi hypothetical protein 0.0318 0.1506 0.1506
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.0437 0.071
Schistosoma mansoni protein kinase 0.008 0.0341 0.0588
Trypanosoma cruzi aurora B kinase, putative 0.0116 0.0522 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0101 0.0828
Trichomonas vaginalis AGC family protein kinase 0.0116 0.0522 0.0888
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.474 0.645
Entamoeba histolytica serine/threonine protein kinase, putative 0.0099 0.0437 0.8166
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0099 0.0437 0.8166
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.0437 0.071
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.0437 0.071
Schistosoma mansoni survival motor neuron protein 0.0058 0.0237 0.0409
Echinococcus granulosus dnaJ subfamily B 0.0494 0.2367 0.3221
Echinococcus multilocularis cpg binding protein 0.0037 0.0131 0.0179
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0237 0.0237
Brugia malayi serine/threonine protein kinase 6 0.0116 0.0522 0.0522
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.0437 0.071
Entamoeba histolytica protein kinase, putative 0.0116 0.0522 1
Echinococcus granulosus dual specificity mitogen activated protein 0.008 0.0341 0.0464
Echinococcus granulosus fibrillin 2 0.0031 0.0102 0.0139
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0116 0.0522 1
Echinococcus granulosus aurora kinase A 0.0116 0.0522 0.071
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0081 0.0346 0.0597
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0116 0.0522 0.071
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0998 0.4831 0.8336
Schistosoma mansoni hypothetical protein 0.0014 0.0019 0.0032
Loa Loa (eye worm) hypothetical protein 0.0031 0.0102 0.0102
Giardia lamblia Kinase, PLK 0.0099 0.0437 0.071
Loa Loa (eye worm) TTK protein kinase 0.0998 0.4831 0.4831
Brugia malayi hypothetical protein 0.002 0.0048 0.0048
Schistosoma mansoni serine/threonine protein kinase 0.0099 0.0437 0.0755

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 9.2 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) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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