Detailed information for compound 1421546

Basic information

Technical information
  • TDR Targets ID: 1421546
  • Name: N-(2,3-dimethylphenyl)-2-[1,4-di(phenyl)imida zol-2-yl]sulfanylacetamide
  • MW: 413.535 | Formula: C25H23N3OS
  • H donors: 1 H acceptors: 2 LogP: 5.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1C)C)CSc1nc(cn1c1ccccc1)c1ccccc1
  • InChi: 1S/C25H23N3OS/c1-18-10-9-15-22(19(18)2)26-24(29)17-30-25-27-23(20-11-5-3-6-12-20)16-28(25)21-13-7-4-8-14-21/h3-16H,17H2,1-2H3,(H,26,29)
  • InChiKey: BWAYFRLAWZICFC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2,3-dimethylphenyl)-2-[1,4-di(phenyl)imidazol-2-yl]sulfanyl-acetamide
  • N-(2,3-dimethylphenyl)-2-[[1,4-di(phenyl)-2-imidazolyl]thio]acetamide
  • N-(2,3-dimethylphenyl)-2-[[1,4-di(phenyl)imidazol-2-yl]thio]acetamide
  • N-(2,3-dimethylphenyl)-2-[1,4-di(phenyl)imidazol-2-yl]sulfanyl-ethanamide
  • K242-0009
  • NCGC00138399-01
  • Oprea1_300797
  • EU-0094022

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Schistosoma mansoni hypothetical protein 0.0025 0.0241 0.1112
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0327 0.1541
Loa Loa (eye worm) hypothetical protein 0.0049 0.1148 0.1298
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0079 0.0366
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0657 0.3205
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1426 0.6587
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1559 0.1772
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0327 0.1541
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5
Leishmania major hypothetical protein, conserved 0.0018 0 0.5
Brugia malayi PHD-finger family protein 0.003 0.0434 0.0475
Schistosoma mansoni bromodomain containing protein 0.0076 0.2165 1
Brugia malayi Pre-SET motif family protein 0.0251 0.8702 1
Schistosoma mansoni hypothetical protein 0.0019 0.0021 0.0099
Loa Loa (eye worm) hypothetical protein 0.0057 0.1426 0.1618
Brugia malayi Pre-SET motif family protein 0.0036 0.0657 0.0732
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0327 0.151
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0607 0.2955
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1426 0.6587
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4698 0.5387
Plasmodium vivax SET domain protein, putative 0.0036 0.0657 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0241 0.0253
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1559 0.1772
Brugia malayi Bromodomain containing protein 0.0046 0.1038 0.1171
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1426 0.7087
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0931 0.4589
Schistosoma mansoni hypothetical protein 0.0019 0.0021 0.0099
Loa Loa (eye worm) hypothetical protein 0.0041 0.0848 0.0952
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0107 0.0098
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0657 0.3033
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0079 0.0291
Loa Loa (eye worm) hypothetical protein 0.0085 0.2501 0.2857
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0079 0.0291
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1559 0.1772
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1426 0.7087
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0657 0.5
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0931 0.4589
Schistosoma mansoni zinc finger protein 0.0024 0.0193 0.0891
Loa Loa (eye worm) hypothetical protein 0.0046 0.1041 0.1175
Schistosoma mansoni hypothetical protein 0.0041 0.0848 0.3914
Echinococcus multilocularis zinc finger protein 0.0024 0.0193 0.0866
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0848 0.0952
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2004 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1234 0.1397
Brugia malayi Bromodomain containing protein 0.0091 0.2694 0.3079
Loa Loa (eye worm) hypothetical protein 0.006 0.1559 0.1772
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8702 1
Trypanosoma brucei ISWI complex protein 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0021 0.0099
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0657 0.3033
Schistosoma mansoni hypothetical protein 0.0019 0.0021 0.0099
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2004 1
Brugia malayi MH2 domain containing protein 0.0144 0.4698 0.5387
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0079 0.0366
Echinococcus granulosus zinc finger protein 0.0024 0.0193 0.0866
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4698 0.5387

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 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) 11.2202 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) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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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