Detailed information for compound 1384750

Basic information

Technical information
  • TDR Targets ID: 1384750
  • Name: 2-[[4-methyl-5-[1-[2-(trifluoromethyl)phenyl] sulfonylpiperidin-4-yl]-1,2,4-triazol-3-yl]su lfanyl]acetamide
  • MW: 463.498 | Formula: C17H20F3N5O3S2
  • H donors: 1 H acceptors: 5 LogP: 1.52 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)CSc1nnc(n1C)C1CCN(CC1)S(=O)(=O)c1ccccc1C(F)(F)F
  • InChi: 1S/C17H20F3N5O3S2/c1-24-15(22-23-16(24)29-10-14(21)26)11-6-8-25(9-7-11)30(27,28)13-5-3-2-4-12(13)17(18,19)20/h2-5,11H,6-10H2,1H3,(H2,21,26)
  • InChiKey: QXGIAGZLLXOTDN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-4-piperidyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • 2-[[4-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-4-piperidinyl]-1,2,4-triazol-3-yl]thio]acetamide
  • 2-[[4-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonyl-4-piperidyl]-1,2,4-triazol-3-yl]thio]acetamide
  • 2-[[4-methyl-5-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • MLS000881279
  • 2-{4-Methyl-5-[1-(2-trifluoromethyl-benzenesulfonyl)-piperidin-4-yl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
  • ASN 10330041
  • SMR000000937
  • MLS000067969

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
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
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis dUTP pyrophosphatase 0.0233 0.6297 1
Entamoeba histolytica hypothetical protein 0.0233 0.6297 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.008 0.0094
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4617 0.3871
Entamoeba histolytica hypothetical protein 0.0152 0.4034 0.4682
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0233 0.6297 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0233 0.6297 1
Brugia malayi dUTP diphosphatase 0.0233 0.6297 1
Entamoeba histolytica hypothetical protein 0.0233 0.6297 1
Schistosoma mansoni hypothetical protein 0.0205 0.5514 0.8753
Brugia malayi CXXC zinc finger family protein 0.0035 0.0752 0.1085
Mycobacterium ulcerans hypothetical protein 0.0192 0.5163 1
Echinococcus granulosus dUTP pyrophosphatase 0.0233 0.6297 1
Onchocerca volvulus 0.0035 0.0752 0.5
Echinococcus granulosus geminin 0.0205 0.5514 0.8753
Schistosoma mansoni cpg binding protein 0.0035 0.0752 0.1164
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0233 0.6297 1
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0233 0.6297 1
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0233 0.6297 0.5
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0081 0.2042 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0233 0.6297 1
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0233 0.6297 1
Loa Loa (eye worm) dUTP diphosphatase 0.0233 0.6297 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1841 0.29
Schistosoma mansoni cpg binding protein 0.0037 0.0807 0.1252
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0233 0.6297 1
Echinococcus granulosus cpg binding protein 0.0037 0.0807 0.1252
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0233 0.6297 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0233 0.6297 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.1531 0.0358
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0807 0.1252
Schistosoma mansoni hypothetical protein 0.0205 0.5514 0.8753
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0233 0.6297 1
Echinococcus multilocularis geminin 0.0205 0.5514 0.8753
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0752 0.108
Entamoeba histolytica hypothetical protein 0.0152 0.4034 0.4682
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0233 0.6297 1
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0233 0.6297 1
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0233 0.6297 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1621 0.0396
Schistosoma mansoni cpg binding protein 0.0037 0.0807 0.1252
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.4617 0.3871
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.5163 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.008 0.0094

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1259 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 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) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 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
Potency (functional) 112.2018 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

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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