Detailed information for compound 1338611

Basic information

Technical information
  • TDR Targets ID: 1338611
  • Name: N-tert-butyl-2-[[5-cyclopropyl-4-(phenylmethy l)-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • MW: 344.474 | Formula: C18H24N4OS
  • H donors: 1 H acceptors: 3 LogP: 2.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(C)(C)C)CSc1nnc(n1Cc1ccccc1)C1CC1
  • InChi: 1S/C18H24N4OS/c1-18(2,3)19-15(23)12-24-17-21-20-16(14-9-10-14)22(17)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,19,23)
  • InChiKey: TXEQVWMCJGYPLC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-tert-butyl-2-[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]thio]acetamide
  • 2-[[4-(benzyl)-5-cyclopropyl-1,2,4-triazol-3-yl]thio]-N-tert-butyl-acetamide
  • N-tert-butyl-2-[[5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • 2-(4-Benzyl-5-cyclopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-tert-butyl-acetamide
  • MLS000073926
  • SMR000005981
  • Oprea1_682631
  • ZINC00410382
  • ASN 05988527

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens karyopherin (importin) beta 1 No references
Homo sapiens snurportin 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
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
Mycobacterium ulcerans Sir2-like regulatory protein 0.0212 0.1698 1
Brugia malayi transcriptional regulator, Sir2 family protein 0.0212 0.1698 0.1698
Loa Loa (eye worm) hypothetical protein 0.0458 0.418 0.418
Loa Loa (eye worm) transcriptional regulator 0.1035 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.1035 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0212 0.1698 0.1698
Schistosoma mansoni chromatin regulatory protein sir2 0.0212 0.1698 0.1698
Schistosoma mansoni chromatin regulatory protein sir2 0.1035 1 1
Schistosoma mansoni hypothetical protein 0.0372 0.3309 0.3309
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.067 0.6316 0.6316
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.1035 1 1
Loa Loa (eye worm) transcriptional regulator 0.0212 0.1698 0.1698
Mycobacterium ulcerans NAD-dependent deacetylase 0.0212 0.1698 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.1035 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0212 0.1698 0.1698
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0212 0.1698 0.5
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.067 0.6316 0.6316
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.3309 0.3309
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0212 0.1698 0.1698
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.1035 1 1
Echinococcus granulosus snurportin 1 0.0372 0.3309 0.3309
Onchocerca volvulus 0.0043 0 0.5
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.0212 0.1698 0.1698
Plasmodium vivax hypothetical protein, conserved 0.0212 0.1698 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0212 0.1698 0.1698
Loa Loa (eye worm) hypothetical protein 0.067 0.6316 0.6316
Echinococcus granulosus chromatin regulatory protein sir2 0.1035 1 1
Echinococcus multilocularis chromatin regulatory protein sir2 0.1035 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0212 0.1698 0.1698
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.1035 1 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.0212 0.1698 0.1698
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0212 0.1698 0.1698
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0212 0.1698 0.1698
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.067 0.6316 0.6316
Schistosoma mansoni chromatin regulatory protein sir2 0.1035 1 1
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.067 0.6316 0.5563
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.1035 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.067 0.6316 0.6316
Toxoplasma gondii histone deacetylase SIR2 0.0212 0.1698 1
Leishmania major sir2-family protein-like protein 0.0212 0.1698 0.1698
Loa Loa (eye worm) sirtuin 4 0.0212 0.1698 0.1698
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.1035 1 1
Onchocerca volvulus 0.0043 0 0.5
Trypanosoma brucei Silent information regulator 2 related protein 1 0.1035 1 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.0212 0.1698 0.1698
Schistosoma mansoni chromatin regulatory protein sir2 0.0212 0.1698 0.1698
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.067 0.6316 0.6316
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.067 0.6316 0.6316
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.067 0.6316 0.6316
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2362 1
Trypanosoma brucei SIR2-like protein 4, putative 0.0212 0.1698 0.1698
Leishmania major silent information regulator 2, putative 0.1035 1 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Brugia malayi RNA, U transporter 1 0.0099 0.056 0.056
Schistosoma mansoni chromatin regulatory protein sir2 0.0212 0.1698 0.1698
Giardia lamblia Hypothetical protein 0.1035 1 1
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0212 0.1698 0.5
Schistosoma mansoni chromatin regulatory protein sir2 0.1035 1 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0212 0.1698 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.0212 0.1698 0.1698
Brugia malayi transcriptional regulator, Sir2 family protein 0.0212 0.1698 0.1698
Brugia malayi NAD-dependent deacetylase SIRT1 0.067 0.6316 0.6316
Toxoplasma gondii histone deacetylase SIR2-like 0.0212 0.1698 1
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0212 0.1698 0.7186
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0212 0.1698 0.1698
Loa Loa (eye worm) transcriptional regulator 0.0212 0.1698 0.1698
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.1035 1 1
Echinococcus multilocularis snurportin 1 0.0372 0.3309 0.3309
Onchocerca volvulus 0.0043 0 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0212 0.1698 0.1698

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] 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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