Detailed information for compound 1467992

Basic information

Technical information
  • TDR Targets ID: 1467992
  • Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl )sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetam ide
  • MW: 355.414 | Formula: C17H17N5O2S
  • H donors: 1 H acceptors: 4 LogP: 2.59 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1noc(c1)C)CSc1nnc(n1c1ccccc1)C1CC1
  • InChi: 1S/C17H17N5O2S/c1-11-9-14(21-24-11)18-15(23)10-25-17-20-19-16(12-7-8-12)22(17)13-5-3-2-4-6-13/h2-6,9,12H,7-8,10H2,1H3,(H,18,21,23)
  • InChiKey: CRPXSAKLYOWEFC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methylisoxazol-3-yl)acetamide
  • 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
  • 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)thio]-N-(5-methylisoxazol-3-yl)acetamide
  • 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)ethanamide
  • T5254731
  • MLS001017603
  • SMR000353843

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Cryptosporidium parvum conserved hypothetical protein 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE 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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) 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
Neospora caninum hypothetical protein 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
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative 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
Plasmodium yoelii putative AP endonuclease-related 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
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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
Loa Loa (eye worm) BRCA2 repeat family protein 0.0038 0.0667 0.1606
Schistosoma mansoni lysyl-tRNA synthetase 0.0009 0.0086 0.0086
Brugia malayi CXXC zinc finger family protein 0.0035 0.0608 0.1442
Echinococcus granulosus cpg binding protein 0.0037 0.0648 0.0578
Schistosoma mansoni aspartyl-tRNA synthetase 0.0009 0.0086 0.0086
Trypanosoma brucei Replication factor A protein 1 0.0089 0.1722 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0363 0.1693
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0608 0.1442
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0009 0.0086 0.0074
Schistosoma mansoni aspartyl-tRNA synthetase 0.0009 0.0086 0.0086
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0363 0.029
Leishmania major replication factor A, 51kDa subunit, putative 0.0089 0.1722 1
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.0009 0.0086 0.5
Schistosoma mansoni aspartyl-tRNA synthetase 0.0009 0.0086 0.0086
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0363 0.0766
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0363 0.0766
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.0186 0.3702 0.3655
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0363 0.1912
Entamoeba histolytica replication factor A protein 1, putative 0.008 0.1534 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0363 0.1693
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0363 1
Mycobacterium leprae Possible lysyl-tRNA synthetase 2 LysX 0.0009 0.0086 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0363 1
Schistosoma mansoni aspartyl-tRNA synthetase 0.0009 0.0086 0.0086
Toxoplasma gondii exonuclease III APE 0.0023 0.0363 0.1693
Echinococcus granulosus asparaginyl tRNA synthetase, cytoplasmic 0.0009 0.0086 0.0011
Chlamydia trachomatis lysine--tRNA ligase 0.0009 0.0086 0.5
Schistosoma mansoni hypothetical protein 0.0494 1 1
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0118 0.0088
Giardia lamblia Hypothetical protein 0.0027 0.0455 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1403 0.1403
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0074 0.0074
Schistosoma mansoni ap endonuclease 0.0023 0.0363 0.0363
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.0186 0.3702 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0648 0.0578
Schistosoma mansoni aspartyl-tRNA synthetase 0.0009 0.0086 0.0086
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.0166 0.3303 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0363 0.1693
Plasmodium vivax replication protein A1, large subunit, putative 0.0089 0.1722 1
Toxoplasma gondii OB-fold nucleic acid binding domain-containing protein 0.0047 0.0854 0.4697
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0089 0.1722 0.4564
Loa Loa (eye worm) hypothetical protein 0.0018 0.0267 0.0501
Schistosoma mansoni cpg binding protein 0.0035 0.0608 0.0608
Schistosoma mansoni aspartyl-tRNA synthetase 0.0009 0.0086 0.0086
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0177 0.3515 0.9485
Schistosoma mansoni hypothetical protein 0.0009 0.0086 0.0086
Schistosoma mansoni aspartyl-tRNA synthetase 0.0009 0.0086 0.0086
Schistosoma mansoni aspartyl-tRNA synthetase 0.0009 0.0086 0.0086
Toxoplasma gondii hypothetical protein 0.002 0.0298 0.1296
Trypanosoma cruzi Replication factor A protein 1 0.0089 0.1722 1
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.0186 0.3702 0.3655
Onchocerca volvulus 0.0035 0.0608 0.1122
Schistosoma mansoni replication factor A 1 rfa1 0.0186 0.3702 0.3702
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0363 0.7508
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0363 0.029
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0363 0.1693
Echinococcus multilocularis asparaginyl tRNA synthetase 0.0009 0.0086 0.0011
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0363 0.0834
Echinococcus granulosus asparaginyl tRNA synthetase cytoplasmic 0.0009 0.0086 0.0011
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0363 0.0834
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1242 0.7068
Trichomonas vaginalis aspartyl/lysyl-tRNA synthetase, putative 0.0009 0.0086 0.0074
Brugia malayi replication factor A 73 kDa subunit 0.0186 0.3702 1
Brugia malayi BRCA2 repeat family protein 0.0038 0.0667 0.1606
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0363 0.1693
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0186 0.3702 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0186 0.3702 1
Echinococcus multilocularis aspartyl tRNA synthetase, cytoplasmic 0.0009 0.0086 0.0011
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0363 0.1693
Schistosoma mansoni lysyl-tRNA synthetase 0.0009 0.0086 0.0086
Echinococcus multilocularis asparaginyl tRNA synthetase, cytoplasmic 0.0009 0.0086 0.0011
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.0089 0.1722 1
Schistosoma mansoni ap endonuclease 0.0023 0.0363 0.0363
Plasmodium falciparum replication protein A1, large subunit 0.0089 0.1722 1
Echinococcus multilocularis lysyl tRNA synthetase 0.0009 0.0086 0.0011
Schistosoma mansoni cpg binding protein 0.0037 0.0648 0.0648
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0115 0.008
Echinococcus granulosus aspartyl tRNA synthetase cytoplasmic 0.0009 0.0086 0.0011
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0363 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0363 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0044
Echinococcus granulosus lysyl tRNA synthetase 0.0009 0.0086 0.0011
Chlamydia trachomatis aspartate--tRNA(Asp/Asn) ligase 0.0009 0.0086 0.5
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Echinococcus multilocularis asparaginyl tRNA synthetase, cytoplasmic 0.0009 0.0086 0.0011
Entamoeba histolytica replication factor A, putative 0.0018 0.0267 0.1251
Schistosoma mansoni aspartyl-tRNA synthetase 0.0009 0.0086 0.0086

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1259 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.3323 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) = 4.4668 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary 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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