Detailed information for compound 1130108

Basic information

Technical information
  • TDR Targets ID: 1130108
  • Name: [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-me thylsulfanylpyridine-3-carboxylate
  • MW: 358.455 | Formula: C19H22N2O3S
  • H donors: 1 H acceptors: 3 LogP: 3.64 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ncccc1C(=O)OCC(=O)NC(CCc1ccccc1)C
  • InChi: 1S/C19H22N2O3S/c1-14(10-11-15-7-4-3-5-8-15)21-17(22)13-24-19(23)16-9-6-12-20-18(16)25-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,22)
  • InChiKey: BXUNSNLQXWKXGE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(1-methyl-3-phenyl-propyl)amino]-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate
  • 2-(methylthio)-3-pyridinecarboxylic acid [2-[(1-methyl-3-phenylpropyl)amino]-2-oxoethyl] ester
  • 2-(methylthio)nicotinic acid [2-keto-2-[(1-methyl-3-phenyl-propyl)amino]ethyl] ester
  • T5232054

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0054 0.0798 0.0798
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1447 0.1447
Brugia malayi TAR-binding protein 0.0076 0.1447 0.3465
Schistosoma mansoni hypothetical protein 0.0054 0.0798 0.1764
Schistosoma mansoni hypothetical protein 0.0117 0.2611 0.5774
Echinococcus multilocularis hormone sensitive lipase 0.0183 0.4523 0.4523
Loa Loa (eye worm) latrophilin receptor protein 2 0.0054 0.0798 0.1764
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0054 0.0798 0.0798
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0183 0.4523 1
Brugia malayi MH2 domain containing protein 0.0132 0.3039 0.728
Loa Loa (eye worm) RNA binding protein 0.0076 0.1447 0.3198
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0171 0.4174 1
Echinococcus granulosus GPCR family 2 0.0054 0.0798 0.0798
Echinococcus granulosus tar DNA binding protein 0.0076 0.1447 0.1447
Schistosoma mansoni hypothetical protein 0.0054 0.0798 0.1764
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0171 0.4174 0.9229
Onchocerca volvulus 0.0055 0.0811 1
Brugia malayi Latrophilin receptor protein 2 0.0054 0.0798 0.1912
Echinococcus multilocularis GPCR, family 2 0.0054 0.0798 0.0798
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1447 0.3198
Brugia malayi latrophilin 2 splice variant baaae 0.0117 0.2611 0.6256
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1447 0.3465
Loa Loa (eye worm) hypothetical protein 0.0117 0.2611 0.5774
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1447 0.3198
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1447 0.3198
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.3039 0.6719
Loa Loa (eye worm) hypothetical protein 0.0054 0.0798 0.1764
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.3039 0.6719
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0054 0.0798 0.0798
Schistosoma mansoni hypothetical protein 0.0054 0.0798 0.1764
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1447 0.3198
Brugia malayi Calcitonin receptor-like protein seb-1 0.0171 0.4174 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1447 0.3198
Loa Loa (eye worm) hypothetical protein 0.0171 0.4174 0.9229
Schistosoma mansoni hypothetical protein 0.0054 0.0798 0.1764
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1447 0.3198
Echinococcus granulosus hormone sensitive lipase 0.0183 0.4523 0.4523
Loa Loa (eye worm) hypothetical protein 0.0055 0.0811 0.1793
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1447 0.3198
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0183 0.4523 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0054 0.0798 0.0798
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0183 0.4523 1
Schistosoma mansoni cellular tumor antigen P53 0.0055 0.0811 0.1793
Loa Loa (eye worm) hypothetical protein 0.0183 0.4523 1
Brugia malayi RNA binding protein 0.0076 0.1447 0.3465
Echinococcus multilocularis tumor protein p63 0.0372 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0054 0.0798 0.1912

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) 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) 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

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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