Detailed information for compound 1370692

Basic information

Technical information
  • TDR Targets ID: 1370692
  • Name: N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methoxyphen yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl ]acetamide
  • MW: 424.473 | Formula: C21H20N4O4S
  • H donors: 1 H acceptors: 3 LogP: 3.36 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1c1ccccc1OC
  • InChi: 1S/C21H20N4O4S/c1-3-10-25-20(15-6-4-5-7-16(15)27-2)23-24-21(25)30-12-19(26)22-14-8-9-17-18(11-14)29-13-28-17/h3-9,11H,1,10,12-13H2,2H3,(H,22,26)
  • InChiKey: QKPUGUPHLFCRFM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-allyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
  • 2-[[4-allyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]-N-(1,3-benzodioxol-5-yl)acetamide
  • N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • ST5414048
  • MLS000083127
  • SMR000046393

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0032 0.0572
Loa Loa (eye worm) hypothetical protein 0.0256 0.0554 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0256 0.0554 0.0641
Trypanosoma cruzi UDP-galactopyranose mutase 0.0256 0.0554 0.1892
Loa Loa (eye worm) hypothetical protein 0.006 0.0096 0.174
Schistosoma mansoni amine oxidase 0.0256 0.0554 1
Trypanosoma brucei telomerase reverse transcriptase 0.117 0.2699 1
Schistosoma mansoni lamin 0.0033 0.0032 0.0572
Brugia malayi Telomerase reverse transcriptase 0.3114 0.7256 1
Echinococcus granulosus lamin dm0 0.0033 0.0032 0.0572
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.3373 0.7864 1
Plasmodium falciparum telomerase reverse transcriptase 0.117 0.2699 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.117 0.2699 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0096 0.0133
Brugia malayi beta-lactamase 0.0042 0.0054 0.0074
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.3628 0.8463 1
Loa Loa (eye worm) beta-lactamase 0.0042 0.0054 0.0974
Loa Loa (eye worm) hypothetical protein 0.0256 0.0554 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.117 0.2699 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.3628 0.8463 1
Toxoplasma gondii histone lysine-specific demethylase 0.0256 0.0554 0.1892
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0054 0.024
Echinococcus granulosus lysine specific histone demethylase 1A 0.0256 0.0554 1
Schistosoma mansoni amine oxidase 0.0256 0.0554 1
Echinococcus multilocularis muscleblind protein 0.0175 0.0365 0.162
Chlamydia trachomatis protoporphyrinogen oxidase 0.0256 0.0554 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0256 0.0554 0.1892
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.117 0.2699 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0054 0.0974
Loa Loa (eye worm) hypothetical protein 0.0256 0.0554 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0054 0.0974
Echinococcus granulosus muscleblind protein 0.0175 0.0365 0.6579
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0032 0.0572
Schistosoma mansoni hypothetical protein 0.0041 0.0052 0.0935
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0052 0.0071
Loa Loa (eye worm) hypothetical protein 0.0042 0.0054 0.0974
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0054 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0256 0.0554 0.1892
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0256 0.0554 0.2463
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0256 0.0554 1
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0054 0.5
Brugia malayi intermediate filament protein 0.0033 0.0032 0.0044
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0256 0.0554 0.1892
Loa Loa (eye worm) hypothetical protein 0.0042 0.0054 0.0974
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0054 0.0974
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0256 0.0554 0.0595
Leishmania major UDP-galactopyranose mutase 0.0256 0.0554 0.1892
Brugia malayi hypothetical protein 0.0256 0.0554 0.0764
Echinococcus multilocularis muscleblind protein 1 0.0175 0.0365 0.162
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.2252 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0256 0.0554 0.0764
Echinococcus multilocularis lamin dm0 0.0033 0.0032 0.0141
Brugia malayi beta-lactamase family protein 0.0042 0.0054 0.0074
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0054 0.0074
Loa Loa (eye worm) hypothetical protein 0.0042 0.0054 0.0974
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0054 0.5
Schistosoma mansoni lamin 0.0033 0.0032 0.0572
Brugia malayi beta-lactamase family protein 0.0042 0.0054 0.0074
Brugia malayi SWIRM domain containing protein 0.0256 0.0554 0.0764
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0054 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.0032 0.0572
Loa Loa (eye worm) hypothetical protein 0.0033 0.0032 0.0572
Mycobacterium ulcerans dehydrogenase 0.0256 0.0554 0.0595
Echinococcus granulosus lamin 0.0033 0.0032 0.0572
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0054 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0032 0.0044
Toxoplasma gondii RNA-directed DNA polymerase 0.117 0.2699 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0054 0.0974
Loa Loa (eye worm) hypothetical protein 0.0256 0.0554 1
Mycobacterium ulcerans oxidoreductase 0.0256 0.0554 0.0595
Plasmodium vivax hypothetical protein, conserved 0.0256 0.0554 0.1892
Onchocerca volvulus 0.0042 0.0054 0.0022
Loa Loa (eye worm) hypothetical protein 0.0256 0.0554 1
Trichomonas vaginalis esterase, putative 0.0042 0.0054 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0054 0.0974
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0096 0.174
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0256 0.0554 0.1892
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0096 0.0133
Schistosoma mansoni intermediate filament proteins 0.0033 0.0032 0.0572
Mycobacterium tuberculosis Conserved hypothetical protein 0.0256 0.0554 0.0641
Onchocerca volvulus 0.0042 0.0054 0.0022
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0546
Loa Loa (eye worm) hypothetical protein 0.0175 0.0365 0.6579
Echinococcus multilocularis protoporphyrinogen oxidase 0.0256 0.0554 0.2463
Onchocerca volvulus 0.0256 0.0554 0.0524
Echinococcus granulosus lysine specific histone demethylase 1A 0.0256 0.0554 1
Echinococcus multilocularis musashi 0.0033 0.0032 0.0141
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0269 0.0586 0.0681
Onchocerca volvulus 0.0042 0.0054 0.0022
Mycobacterium ulcerans monoamine oxidase 0.0256 0.0554 0.0595
Leishmania major telomerase reverse transcriptase, putative 0.117 0.2699 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0054 0.0974
Plasmodium vivax hypothetical protein, conserved 0.0256 0.0554 0.1892
Echinococcus multilocularis 0.0256 0.0554 0.2463
Loa Loa (eye worm) hypothetical protein 0.0042 0.0054 0.0974
Echinococcus multilocularis lamin 0.0033 0.0032 0.0141
Loa Loa (eye worm) hypothetical protein 0.0041 0.0052 0.0935
Giardia lamblia Telomerase catalytic subunit 0.117 0.2699 0.5
Loa Loa (eye worm) hypothetical protein 0.0256 0.0554 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0256 0.0554 1
Brugia malayi Muscleblind-like protein 0.0175 0.0365 0.0503
Loa Loa (eye worm) hypothetical protein 0.0175 0.0365 0.6579
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0256 0.0554 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 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 (binding) = 25.1189 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
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (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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