Detailed information for compound 1277299

Basic information

Technical information
  • TDR Targets ID: 1277299
  • Name: 6-[[4-(4-methoxyphenyl)-5-[2-(4-methylpiperid in-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3- yl]methyl]-1H-pyrimidine-2,4-dione
  • MW: 470.545 | Formula: C22H26N6O4S
  • H donors: 2 H acceptors: 7 LogP: 2.94 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)n1c(SCC(=O)N2CCC(CC2)C)nnc1Cc1cc(O)nc(n1)O
  • InChi: 1S/C22H26N6O4S/c1-14-7-9-27(10-8-14)20(30)13-33-22-26-25-18(11-15-12-19(29)24-21(31)23-15)28(22)16-3-5-17(32-2)6-4-16/h3-6,12,14H,7-11,13H2,1-2H3,(H2,23,24,29,31)
  • InChiKey: HWDPIIKORRDSRW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-[[4-(4-methoxyphenyl)-5-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
  • 6-[[4-(4-methoxyphenyl)-5-[[2-(4-methyl-1-piperidinyl)-2-oxoethyl]thio]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
  • 6-[[5-[[2-keto-2-(4-methyl-1-piperidyl)ethyl]thio]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]uracil
  • 6-[[4-(4-methoxyphenyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
  • MLS000117327
  • SMR000094277

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 LsmAD domain-containing protein 0.0026 0 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.7161 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.36 0.36
Leishmania major hypothetical protein, conserved 0.0026 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.7161 1
Entamoeba histolytica hypothetical protein 0.0043 0.7161 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.7161 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.36 0.36
Brugia malayi hypothetical protein 0.0043 0.7161 0.7161
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.7161 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.7161 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.7161 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.7161 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 6.5131 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 18.526 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 25.1189 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) 28.1838 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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) 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
Homo sapiens ChEMBL23
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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