Detailed information for compound 1279830

Basic information

Technical information
  • TDR Targets ID: 1279830
  • Name: 2-[4-(3-chloro-4-methylphenoxy)-6-methylpyrim idin-2-yl]sulfanyl-1-phenylethanone
  • MW: 384.879 | Formula: C20H17ClN2O2S
  • H donors: 0 H acceptors: 3 LogP: 5.71 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(Oc2ccc(c(c2)Cl)C)nc(n1)SCC(=O)c1ccccc1
  • InChi: 1S/C20H17ClN2O2S/c1-13-8-9-16(11-17(13)21)25-19-10-14(2)22-20(23-19)26-12-18(24)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
  • InChiKey: UWNYGWXXKGLNQC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[4-(3-chloro-4-methyl-phenoxy)-6-methyl-pyrimidin-2-yl]sulfanyl-1-phenyl-ethanone
  • 2-[[4-(3-chloro-4-methylphenoxy)-6-methyl-2-pyrimidinyl]thio]-1-phenylethanone
  • 2-[[4-(3-chloro-4-methyl-phenoxy)-6-methyl-pyrimidin-2-yl]thio]-1-phenyl-ethanone
  • BAS 02223869
  • 2-[4-(3-Chloro-4-methyl-phenoxy)-6-methyl-pyrimidin-2-ylsulfanyl]-1-phenyl-ethanone
  • MLS000567002
  • SMR000177462
  • AG-690/40752267
  • ZINC00649399

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0159 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0031 0.0031
Onchocerca volvulus 0.0187 0.4046 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0159 0.1153
Schistosoma mansoni hypothetical protein 0.0019 0.0179 0.0629
Trypanosoma cruzi hypothetical protein, conserved 0.0058 0.1069 1
Echinococcus multilocularis protein dispatched 1 0.0047 0.0812 0.0812
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0679 0.1651
Loa Loa (eye worm) hypothetical protein 0.0041 0.0679 0.1638
Echinococcus multilocularis GPCR, family 2 0.0019 0.0179 0.0179
Schistosoma mansoni helicase 0.0065 0.1232 0.4318
Loa Loa (eye worm) hypothetical protein 0.0013 0.0041 0.0052
Echinococcus granulosus lysosomal alpha glucosidase 0.0157 0.3356 0.3356
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.3356 0.3356
Echinococcus multilocularis protein patched 0.0041 0.0679 0.0679
Echinococcus granulosus global transcription activator snf2l2 0.0065 0.1232 0.1232
Schistosoma mansoni patched 1 0.0041 0.0679 0.2381
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0095 0.1926 0.2543
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0159 0.016
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.3356 0.3356
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0157 0.3356 0.8287
Echinococcus granulosus Niemann Pick C1 protein 0.0095 0.1926 0.1926
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0679 0.1638
Trichomonas vaginalis alpha-glucosidase, putative 0.0013 0.0041 0.0068
Echinococcus multilocularis neuropeptide s receptor 0.0447 1 1
Leishmania major hypothetical protein, conserved 0.0058 0.1069 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.0544 0.1302
Echinococcus granulosus Niemann Pick C1 protein 0.0136 0.2863 0.2863
Echinococcus granulosus intermediate filament protein 0.0026 0.034 0.034
Echinococcus granulosus lamin dm0 0.0026 0.034 0.034
Schistosoma mansoni hypothetical protein 0.0039 0.0646 0.2263
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0544 0.0679
Onchocerca volvulus 0.0091 0.1832 0.4473
Echinococcus granulosus GPCR family 2 0.0019 0.0179 0.0179
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0179 0.0179
Trichomonas vaginalis alpha-glucosidase, putative 0.0013 0.0041 0.0068
Schistosoma mansoni hypothetical protein 0.0039 0.0646 0.2263
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0679 0.0679
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.013 0.2719 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0179 0.0179
Schistosoma mansoni lamin 0.0026 0.034 0.1193
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.034 0.0796
Brugia malayi Glycosyl hydrolases family 31 protein 0.0013 0.0041 0.0101
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0679 0.0679
Giardia lamblia DNA repair protein RAD52 0.0336 0.7454 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0187 0.4046 0.5403
Echinococcus granulosus neuropeptide receptor A26 0.0447 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0187 0.4046 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0187 0.4046 0.5403
Brugia malayi intermediate filament protein 0.0026 0.034 0.0841
Schistosoma mansoni hypothetical protein 0.0019 0.0179 0.0629
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0159 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0329 0.0769
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0687 0.1698
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0544 0.1316
Echinococcus multilocularis expressed conserved protein 0.0089 0.1794 0.1794
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0336 0.7454 1
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0096 0.1936 0.2557
Echinococcus granulosus expressed conserved protein 0.0089 0.1794 0.1794
Echinococcus multilocularis neuropeptide receptor A26 0.0447 1 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.0544 0.0544
Brugia malayi Muscleblind-like protein 0.0144 0.3056 0.7553
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.196 0.687
Echinococcus multilocularis Niemann Pick C1 protein 0.0136 0.2863 0.2863
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0544 0.1316
Trichomonas vaginalis alpha-glucosidase, putative 0.0013 0.0041 0.0068
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0058 0.1069 0.2617
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.0544 0.1316
Brugia malayi BRM protein 0.0065 0.1232 0.3045
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0159 0.0362
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0544 0.4896
Trichomonas vaginalis maltase-glucoamylase, putative 0.0013 0.0041 0.0068
Brugia malayi Glycosyl hydrolases family 31 protein 0.0157 0.3356 0.8295
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0187 0.4046 1
Echinococcus multilocularis muscleblind protein 0.0144 0.3056 0.3056
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0187 0.4046 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0159 0.1153
Trypanosoma brucei glucosidase, putative 0.0035 0.0544 0.4896
Loa Loa (eye worm) hypothetical protein 0.0144 0.3056 0.7541
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1124 0.2744
Loa Loa (eye worm) hypothetical protein 0.0013 0.0031 0.0027
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0013 0.0041 0.0068
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0179 0.0444
Loa Loa (eye worm) hypothetical protein 0.0019 0.0179 0.0396
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.0544 0.1316
Echinococcus multilocularis lamin 0.0026 0.034 0.034
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0.0544 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0095 0.1926 0.4761
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0187 0.4046 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0179 0.0179
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0013 0.0041 0.0068
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0179 0.0179
Schistosoma mansoni hypothetical protein 0.0019 0.0179 0.0629
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0187 0.4046 0.5328
Schistosoma mansoni lamin 0.0026 0.034 0.1193
Echinococcus multilocularis lamin dm0 0.0026 0.034 0.034
Trichomonas vaginalis alpha-glucosidase, putative 0.0013 0.0041 0.0068
Schistosoma mansoni hypothetical protein 0.0039 0.0646 0.2263
Toxoplasma gondii exonuclease III APE 0.0018 0.0159 0.2749
Loa Loa (eye worm) hypothetical protein 0.0144 0.3056 0.7541
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1124 0.2779
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0544 0.1316
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0179 0.0444
Loa Loa (eye worm) hypothetical protein 0.0095 0.1926 0.4735
Onchocerca volvulus 0.0026 0.034 0.0748
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0159 0.5
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0063 0.0155
Onchocerca volvulus 0.0026 0.034 0.0748
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0159 0.0346
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0058 0.1069 0.2617
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0159 0.5
Brugia malayi CHE-14 protein 0.0041 0.0679 0.1679
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0179 0.0396
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0544 0.0679
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0187 0.4046 1
Schistosoma mansoni alpha glucosidase 0.0035 0.0544 0.1907
Echinococcus multilocularis muscleblind protein 1 0.0144 0.3056 0.3056
Schistosoma mansoni alpha-glucosidase 0.0135 0.2853 1
Echinococcus multilocularis musashi 0.0026 0.034 0.034
Loa Loa (eye worm) hypothetical protein 0.005 0.089 0.2162
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0544 0.1316
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.0544 0.4896
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0187 0.4046 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0544 0.1316
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0679 0.0679
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0058 0.1069 1
Schistosoma mansoni ap endonuclease 0.0018 0.0159 0.0558
Echinococcus granulosus muscleblind protein 0.0144 0.3056 0.3056
Echinococcus granulosus lamin 0.0026 0.034 0.034
Loa Loa (eye worm) hypothetical protein 0.006 0.1124 0.2744
Schistosoma mansoni intermediate filament proteins 0.0026 0.034 0.1193
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0187 0.4046 1
Schistosoma mansoni ap endonuclease 0.0018 0.0159 0.0558
Entamoeba histolytica hypothetical protein 0.0096 0.1936 0.2557
Trichomonas vaginalis alpha-glucosidase, putative 0.0013 0.0041 0.0068
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0544 0.4896
Schistosoma mansoni hypothetical protein 0.0039 0.0646 0.2263
Loa Loa (eye worm) intermediate filament protein 0.0026 0.034 0.0796
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0159 0.0362
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0159 0.1153
Schistosoma mansoni hypothetical protein 0.0019 0.0179 0.0629
Schistosoma mansoni hypothetical protein 0.0041 0.0687 0.2408
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0159 0.1153
Echinococcus multilocularis Niemann Pick C1 protein 0.0095 0.1926 0.1926
Loa Loa (eye worm) hypothetical protein 0.0041 0.0687 0.1657
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0031 0.0031
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.0544 0.1345
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0159 0.0394
Loa Loa (eye worm) hypothetical protein 0.0026 0.034 0.0796
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0544 0.1316
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1124 0.2779
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0159 0.0159
Loa Loa (eye worm) BRM protein 0.0034 0.0512 0.1223
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0187 0.4046 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0187 0.4046 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.0544 0.0544
Trypanosoma cruzi hypothetical protein, conserved 0.0058 0.1069 1
Loa Loa (eye worm) BRM protein 0.0041 0.0693 0.1673
Echinococcus multilocularis global transcription activator snf2l2 0.0065 0.1232 0.1232
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0159 0.0159
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.034 0.0841
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0063 0.0106
Schistosoma mansoni alpha-glucosidase 0.0135 0.2853 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0544 0.1316

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 29.0929 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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