Detailed information for compound 1281634

Basic information

Technical information
  • TDR Targets ID: 1281634
  • Name: N-tert-butyl-2-[[2-[(4-methylphenyl)sulfonyla mino]acetyl]-(thiophen-2-ylmethyl)amino]aceta mide
  • MW: 437.576 | Formula: C20H27N3O4S2
  • H donors: 2 H acceptors: 4 LogP: 2.32 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(C)(C)C)CN(C(=O)CNS(=O)(=O)c1ccc(cc1)C)Cc1cccs1
  • InChi: 1S/C20H27N3O4S2/c1-15-7-9-17(10-8-15)29(26,27)21-12-19(25)23(13-16-6-5-11-28-16)14-18(24)22-20(2,3)4/h5-11,21H,12-14H2,1-4H3,(H,22,24)
  • InChiKey: VTISDLCIERSHCA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-tert-butyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(2-thienylmethyl)amino]acetamide
  • N-tert-butyl-2-[[2-[(4-methylphenyl)sulfonylamino]-1-oxoethyl]-(2-thienylmethyl)amino]acetamide
  • N-tert-butyl-2-[2-[(4-methylphenyl)sulfonylamino]ethanoyl-(thiophen-2-ylmethyl)amino]ethanamide
  • ASN 05452683
  • MLS000122904
  • N-(tert-Butylcarbamoyl-methyl)-N-thiophen-2-ylmethyl-2-(toluene-4-sulfonylamino)-acetamide
  • SMR000123549

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical 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
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative 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
Loa Loa (eye worm) hypothetical 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
Schistosoma mansoni 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
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein 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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus protein kinase shaggy 0.0051 0.2763 0.6246
Onchocerca volvulus 0.0051 0.2763 1
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0134 0.9234 0.9907
Brugia malayi PHD-finger family protein 0.003 0.1174 0.1174
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.2204 0.4981
Entamoeba histolytica protein kinase domain containing protein 0.0051 0.2763 0.5
Brugia malayi Plexin repeat family protein 0.0036 0.1607 0.1607
Schistosoma mansoni zinc finger protein 0.0018 0.0276 0.058
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0774 0.0774
Plasmodium falciparum glycogen synthase kinase 3 0.0051 0.2763 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0953 0.2154
Leishmania major protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative 0.0135 0.9318 1
Trypanosoma brucei protein kinase, putative 0.0051 0.2763 0.2751
Entamoeba histolytica protein kinase, putative 0.0051 0.2763 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0953 0.2002
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0051 0.2763 0.6246
Loa Loa (eye worm) hypothetical protein 0.0052 0.2831 0.2831
Trypanosoma brucei eukaryotic translation initiation factor 2-alpha kinase 2 0.0135 0.9318 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.4424 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0953 0.2154
Schistosoma mansoni hypothetical protein 0.0018 0.0276 0.058
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0135 0.9318 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.044 0.0924
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Trichomonas vaginalis AGC family protein kinase 0.0135 0.9318 1
Echinococcus multilocularis zinc finger protein 0.0024 0.0676 0.1527
Brugia malayi plexin A 0.0042 0.2112 0.2112
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0051 0.2763 0.2763
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0051 0.2763 0.6246
Plasmodium vivax serine/threonine protein kinase, putative 0.0135 0.9318 1
Brugia malayi intracellular kinase 0.0051 0.2763 0.2763
Loa Loa (eye worm) hypothetical protein 0.0021 0.0453 0.0453
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.044 0.0994
Loa Loa (eye worm) hypothetical protein 0.0046 0.2431 0.2431
Schistosoma mansoni plexin 0.0021 0.0453 0.0953
Schistosoma mansoni plexin 0.0036 0.1607 0.3376
Trypanosoma cruzi Eukaryotic translation initiation factor 2-alpha kinase 2 0.0135 0.9318 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.2653 0.2653
Echinococcus granulosus zinc finger protein 0.0024 0.0676 0.1527
Echinococcus granulosus plexin a4 0.0042 0.2112 0.4774
Echinococcus multilocularis protein kinase shaggy 0.0051 0.2763 0.6246
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.044 0.0994
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0051 0.2763 0.2763
Loa Loa (eye worm) hypothetical protein 0.0085 0.5454 0.5454
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0051 0.2763 0.2751
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.4424 1
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0051 0.2763 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.044 0.044
Loa Loa (eye worm) plexin A 0.0042 0.2112 0.2112
Schistosoma mansoni zinc finger protein 0.0024 0.0676 0.142
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.044 0.0994
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.044 0.0924
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0497 0.0497
Schistosoma mansoni bromodomain containing protein 0.0076 0.4759 1
Trichomonas vaginalis STE family protein kinase 0.0135 0.9318 1
Echinococcus multilocularis plexin a4 0.0042 0.2112 0.4774
Giardia lamblia Kinase, CMGC GSK 0.0051 0.2763 0.5
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0051 0.2763 0.2751
Giardia lamblia Kinase, CMGC GSK 0.0051 0.2763 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0774 0.1627
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.044 0.0924
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.2204 0.4981
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Brugia malayi Bromodomain containing protein 0.0046 0.2425 0.2425
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.044 0.0994
Entamoeba histolytica protein kinase domain containing protein 0.0051 0.2763 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.1607 0.1607
Brugia malayi Bromodomain containing protein 0.0091 0.5853 0.5853
Onchocerca volvulus 0.0036 0.1607 0.5814
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.044 0.0924
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0051 0.2763 0.5807
Schistosoma mansoni hypothetical protein 0.0021 0.0453 0.0953

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 0.7079 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) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 89.1251 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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