Detailed information for compound 1256123

Basic information

Technical information
  • TDR Targets ID: 1256123
  • Name: 2-[[4-methyl-5-[3-[(2-methylbenzoyl)amino]phe nyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
  • MW: 382.436 | Formula: C19H18N4O3S
  • H donors: 2 H acceptors: 5 LogP: 2.73 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CSc1nnc(n1C)c1cccc(c1)NC(=O)c1ccccc1C
  • InChi: 1S/C19H18N4O3S/c1-12-6-3-4-9-15(12)18(26)20-14-8-5-7-13(10-14)17-21-22-19(23(17)2)27-11-16(24)25/h3-10H,11H2,1-2H3,(H,20,26)(H,24,25)
  • InChiKey: OPLZXSCNNNCGMZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-methyl-5-[3-[[(2-methylphenyl)-oxomethyl]amino]phenyl]-1,2,4-triazol-3-yl]thio]acetic acid
  • 2-[[4-methyl-5-[3-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]thio]acetic acid
  • 2-[[4-methyl-5-[3-[(2-methylphenyl)carbonylamino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid
  • MLS000038476
  • SMR000041365
  • STOCK3S-01219

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0762 0.3648 0.3648
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.205 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Brugia malayi Protein kinase domain containing protein 0.1005 0.4846 0.4846
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0066 0.0066
Schistosoma mansoni serine/threonine protein kinase 0.0324 0.1484 0.1484
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0059 0.0059
Brugia malayi Pre-SET motif family protein 0.0251 0.1128 0.1128
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.205 1 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0066 0.0066
Toxoplasma gondii fructose-bisphospatase I 0.0762 0.3648 0.3648
Schistosoma mansoni fructose-16-bisphosphatase-related 0.205 1 1
Echinococcus granulosus rho-associated protein kinase 1 0.0324 0.1484 0.1484
Trypanosoma brucei fructose-1,6-bisphosphatase 0.205 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0066 0.0066
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1128 0.1128
Toxoplasma gondii fructose-bisphospatase II 0.205 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.205 1 1
Onchocerca volvulus 0.0323 0.148 0.9976
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Onchocerca volvulus 0.0324 0.1484 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0066 0.0066
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Leishmania major 0.205 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.0066 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0762 0.3648 0.3648
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0066 0.0066
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0066 0.0066
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.205 1 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0066 0.0066
Echinococcus multilocularis rho associated protein kinase 0.0324 0.1484 0.1484
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0762 0.3648 0.3648
Echinococcus granulosus fructose 16 bisphosphatase 1 0.205 1 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0066 0.0066
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.1005 0.4846 0.4846
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0066 0.0066
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0762 0.3648 0.3648
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0066 0.0066
Trichomonas vaginalis set domain proteins, putative 0.0286 0.1299 1
Onchocerca volvulus 0.0286 0.1299 0.8696

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0398 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.4654 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) 1.7783 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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