Detailed information for compound 757628

Basic information

Technical information
  • TDR Targets ID: 757628
  • Name: 2-ethylsulfonyl-5-(4-methoxyphenyl)-1,2,4-tri azol-3-amine
  • MW: 282.319 | Formula: C11H14N4O3S
  • H donors: 1 H acceptors: 4 LogP: 1.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nc(n(n1)S(=O)(=O)CC)N
  • InChi: 1S/C11H14N4O3S/c1-3-19(16,17)15-11(12)13-10(14-15)8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3,(H2,12,13,14)
  • InChiKey: ZKLAMAHHMCVJPI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-ethylsulfonyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]amine
  • ZINC00350274
  • STK134560
  • MLS000715857
  • SMR000277374
  • 2-Ethanesulfonyl-5-(4-methoxy-phenyl)-2H-[1,2,4]triazol-3-ylamine
  • BAS 07161941
  • AE-848/42592506

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
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
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1836 0.3833 0.3833
Brugia malayi intermediate filament protein 0.003 0.0029 0.0029
Plasmodium vivax sulfate transporter, putative 0.0036 0.0042 0.1597
Brugia malayi beta-lactamase 0.0036 0.0042 0.0042
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4765 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.006 0.0019
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0033 0.0031
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0042 0.0039
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4765 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.4765 1 1
Leishmania major carbonic anhydrase-like protein 0.4765 1 1
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.0335 0.0335
Loa Loa (eye worm) hypothetical protein 0.003 0.0029 0.0029
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0071 0.0068
Trichomonas vaginalis conserved hypothetical protein 0.1671 0.3486 1
Schistosoma mansoni carbonic anhydrase-related 0.1836 0.3833 0.3832
Loa Loa (eye worm) carbonic anhydrase 3 0.4765 1 1
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0858 0.1774 0.793
Schistosoma mansoni lamin 0.003 0.0029 0.0027
Echinococcus multilocularis geminin 0.0183 0.0353 0.035
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0075 0.0096
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1836 0.3833 0.3833
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0002 0.0002
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.0335 0.0333
Mycobacterium ulcerans hypothetical protein 0.0044 0.006 0.0054
Trichomonas vaginalis conserved hypothetical protein 0.1671 0.3486 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4765 1 1
Onchocerca volvulus 0.0261 0.0517 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0075 0.0103
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1836 0.3833 0.3833
Echinococcus multilocularis lamin dm0 0.003 0.0029 0.0027
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0042 0.0039
Echinococcus granulosus carbonic anhydrase II 0.4765 1 1
Echinococcus granulosus carbonic anhydrase 0.1836 0.3833 0.3832
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0042 0.0039
Brugia malayi follicle stimulating hormone receptor 0.026 0.0514 0.0514
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.008 0.008
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1836 0.3833 0.3833
Echinococcus granulosus intermediate filament protein 0.003 0.0029 0.0027
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0071 0.0068
Chlamydia trachomatis sulfate transporter 0.0036 0.0042 0.5
Brugia malayi hypothetical protein 0.0036 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0017 0.0002 0.0002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0071 0.0068
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0029 0.0029
Echinococcus multilocularis lamin 0.003 0.0029 0.0027
Brugia malayi Pre-SET motif family protein 0.023 0.045 0.045
Schistosoma mansoni carbonic anhydrase-related 0.1836 0.3833 0.3832
Loa Loa (eye worm) acetyltransferase 0.0175 0.0335 0.0335
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.0325 0.0322
Schistosoma mansoni hypothetical protein 0.0183 0.0353 0.035
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0042 0.0039
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 0.0239 0.0239
Schistosoma mansoni intermediate filament proteins 0.003 0.0029 0.0027
Loa Loa (eye worm) hypothetical protein 0.0036 0.0042 0.0042
Brugia malayi beta-lactamase family protein 0.0036 0.0042 0.0042
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0042 0.1497
Echinococcus multilocularis carbonic anhydrase II 0.4765 1 1
Brugia malayi MH2 domain containing protein 0.0129 0.0239 0.0239
Entamoeba histolytica carbonic anhydrase, putative 0.1597 0.333 1
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1073 0.2226 1
Echinococcus granulosus carbonic anhydrase 0.1836 0.3833 0.3832
Loa Loa (eye worm) hypothetical protein 0.0036 0.0042 0.0042
Schistosoma mansoni hypothetical protein 0.1836 0.3833 0.3832
Echinococcus granulosus geminin 0.0183 0.0353 0.035
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.4765 1 1
Loa Loa (eye worm) intermediate filament protein 0.003 0.0029 0.0029
Entamoeba histolytica acetyltransferase, putative 0.0078 0.013 0.0268
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.026 0.0514 0.2164
Schistosoma mansoni carbonic anhydrase-related 0.1836 0.3833 0.3832
Brugia malayi Pre-SET motif family protein 0.0033 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.1836 0.3833 0.3833
Trichomonas vaginalis set domain proteins, putative 0.0261 0.0517 0.1379
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0002 0.0002
Loa Loa (eye worm) transcription factor SMAD2 0.0129 0.0239 0.0239
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0071 0.0068
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.0124 0.0238
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0999 0.207 0.9286
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1836 0.3833 0.3833
Mycobacterium ulcerans integral membrane transporter 0.0036 0.0042 0.0001
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0075 0.0103
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0042 0.0039
Mycobacterium ulcerans carbonic anhydrase 0.1671 0.3486 1
Mycobacterium tuberculosis Possible siderophore-binding protein 0.0044 0.006 0.0085
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0036 0.0042 0.0001
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0042 0.0039
Mycobacterium ulcerans transferase 0.0075 0.0124 0.0238
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0078 0.013 1
Schistosoma mansoni lamin 0.003 0.0029 0.0027
Onchocerca volvulus 0.0036 0.0042 0.0257
Loa Loa (eye worm) hypothetical protein 0.0037 0.0044 0.0044
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0002 0.0002
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1836 0.3833 0.3833
Loa Loa (eye worm) hypothetical protein 0.1836 0.3833 0.3833
Schistosoma mansoni hypothetical protein 0.0036 0.0042 0.0039
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0036 0.0042 0.0001
Loa Loa (eye worm) follicle stimulating hormone receptor 0.026 0.0514 0.0514
Entamoeba histolytica ankyrin, putative 0.0078 0.013 0.0268
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0036 0.0033
Onchocerca volvulus Putative sulfate transporter 0.0225 0.0441 0.8445
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0044 0.006 0.0056
Loa Loa (eye worm) hypothetical protein 0.0036 0.0042 0.0042
Mycobacterium leprae PROBABLE TRANSFERASE 0.0075 0.0124 0.0249
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0078 0.013 0.0404
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0036 0.0042 0.0016
Loa Loa (eye worm) beta-lactamase 0.0036 0.0042 0.0042
Echinococcus granulosus lamin 0.003 0.0029 0.0027
Schistosoma mansoni carbonic anhydrase 0.1597 0.333 0.3328
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0071 0.0071
Trypanosoma brucei hypothetical protein, conserved 0.0044 0.006 0.0019
Loa Loa (eye worm) hypothetical protein 0.0054 0.008 0.008
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0036 0.0033
Echinococcus multilocularis musashi 0.003 0.0029 0.0027
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.0036 0.0042 0.0042
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0078 0.013 1
Leishmania major carbonic anhydrase family protein, putative 0.1597 0.333 0.3302
Mycobacterium leprae Probable transmembrane transport protein 0.026 0.0514 0.1438
Echinococcus granulosus dynactin 5 p25 0.0078 0.013 0.0127
Onchocerca volvulus 0.0225 0.0441 0.8445
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.008 0.008
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0036 0.0033
Echinococcus multilocularis carbonic anhydrase 0.1836 0.3833 0.3832
Leishmania major hypothetical protein, conserved 0.0044 0.006 0.0019
Loa Loa (eye worm) hypothetical protein 0.0036 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0033 0.0036 0.0036
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.023 0.045 0.045
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0066 0.0074
Echinococcus granulosus carbonic anhydrase 0.1836 0.3833 0.3832
Trypanosoma brucei carbonic anhydrase-like protein 0.4765 1 1
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0066 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0028 0.0028
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0071 0.0068
Mycobacterium ulcerans carbonic anhydrase 0.1597 0.333 0.9547
Brugia malayi beta-lactamase family protein 0.0036 0.0042 0.0042
Echinococcus multilocularis carbonic anhydrase 0.1836 0.3833 0.3832
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0042 0.0042
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0075 0.0096
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0228 0.0447 0.1855
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0075 1
Onchocerca volvulus 0.0075 0.0124 0.1938
Schistosoma mansoni carbonic anhydrase 0.1836 0.3833 0.3832
Echinococcus granulosus lamin dm0 0.003 0.0029 0.0027
Onchocerca volvulus 0.0033 0.0036 0.0137
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0036 0.0033
Schistosoma mansoni hypothetical protein 0.0037 0.0044 0.0042
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1597 0.333 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0036 0.0033
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0042 0.0039
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.006 0.0019
Toxoplasma gondii ABC1 family protein 0.0036 0.0042 0.0015
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4765 1 1
Onchocerca volvulus 0.0036 0.0042 0.0257
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0029 0.0029
Onchocerca volvulus 0.0036 0.0042 0.0257
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0036 0.0033
Schistosoma mansoni hypothetical protein 0.0183 0.0353 0.035
Trichomonas vaginalis maltose O-acetyltransferase, putative 0.0075 0.0124 0.0238
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0036 0.0033
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0044 0.0044
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.0335 0.0333
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.008 0.008
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0071 0.0068
Loa Loa (eye worm) hypothetical protein 0.3141 0.6581 0.6581
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0075 0.0072
Plasmodium falciparum carbonic anhydrase 0.1836 0.3833 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0071 0.0068
Toxoplasma gondii hypothetical protein 0.1836 0.3833 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0066 0.0063
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0042 0.0042
Loa Loa (eye worm) hypothetical protein 0.0036 0.0042 0.0042
Echinococcus multilocularis carbonic anhydrase 0.1836 0.3833 0.3832

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] 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) 14.7157 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) 29.081 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 89.1251 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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