Detailed information for compound 1458261

Basic information

Technical information
  • TDR Targets ID: 1458261
  • Name: N,N-dimethyl-2-[[4-(oxolan-2-ylmethyl)-5-(phe nylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetam ide
  • MW: 360.474 | Formula: C18H24N4O2S
  • H donors: 0 H acceptors: 3 LogP: 2.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(=O)CSc1nnc(n1CC1CCCO1)Cc1ccccc1)C
  • InChi: 1S/C18H24N4O2S/c1-21(2)17(23)13-25-18-20-19-16(11-14-7-4-3-5-8-14)22(18)12-15-9-6-10-24-15/h3-5,7-8,15H,6,9-13H2,1-2H3
  • InChiKey: WJAPAWGFPQYZHA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N,N-dimethyl-2-[[5-(phenylmethyl)-4-(tetrahydrofuran-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • N,N-dimethyl-2-[[5-(phenylmethyl)-4-(2-tetrahydrofuranylmethyl)-1,2,4-triazol-3-yl]thio]acetamide
  • 2-[[5-(benzyl)-4-(tetrahydrofurfuryl)-1,2,4-triazol-3-yl]thio]-N,N-dimethyl-acetamide
  • N,N-dimethyl-2-[[4-(oxolan-2-ylmethyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • ASN 03938032
  • MLS000709466
  • SMR000286833

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni tar DNA-binding protein 0.0063 0.5071 0.6882
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.5071 0.4746
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0078 0.7088 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.5657 0.5371
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.5657 0.5371
Echinococcus granulosus tar DNA binding protein 0.0063 0.5071 0.6882
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0078 0.7088 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.3362 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.5071 0.6882
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 1 1
Brugia malayi TAR-binding protein 0.0063 0.5071 0.4746
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0078 0.7088 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.5071 0.6882
Echinococcus multilocularis tar DNA binding protein 0.0063 0.5071 0.6882
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.5071 0.4746
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.7088 1
Loa Loa (eye worm) TAR-binding protein 0.0063 0.5071 0.4746
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0078 0.7088 0.5
Brugia malayi RNA binding protein 0.0063 0.5071 0.4746
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.7088 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.7088 0.5
Schistosoma mansoni hypothetical protein 0.0068 0.5657 0.7789
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.7088 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0078 0.7088 1
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.3362 0.4242
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.7088 0.5
Brugia malayi Probable ClpP-like protease 0.0078 0.7088 0.6896
Schistosoma mansoni tar DNA-binding protein 0.0063 0.5071 0.6882
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.3362 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.3362 0.4242
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0078 0.7088 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.5071 0.6882
Loa Loa (eye worm) hypothetical protein 0.0099 1 1
Loa Loa (eye worm) RNA binding protein 0.0063 0.5071 0.4746
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.3362 0.4744
Loa Loa (eye worm) hypothetical protein 0.0078 0.7088 0.6896
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 1 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0078 0.7088 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0078 0.7088 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.7088 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.3753 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) = 39.8107 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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