Detailed information for compound 817010

Basic information

Technical information
  • TDR Targets ID: 817010
  • Name: N-[(4-methoxyphenyl)methyl]-2-quinolin-8-ylsu lfanylacetamide
  • MW: 338.423 | Formula: C19H18N2O2S
  • H donors: 1 H acceptors: 2 LogP: 3.51 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNC(=O)CSc1cccc2c1nccc2
  • InChi: 1S/C19H18N2O2S/c1-23-16-9-7-14(8-10-16)12-21-18(22)13-24-17-6-2-4-15-5-3-11-20-19(15)17/h2-11H,12-13H2,1H3,(H,21,22)
  • InChiKey: POTDUWJTPGAMLN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(4-methoxyphenyl)methyl]-2-(8-quinolylsulfanyl)acetamide
  • N-[(4-methoxyphenyl)methyl]-2-(8-quinolylthio)acetamide
  • N-(4-methoxybenzyl)-2-(8-quinolylthio)acetamide
  • N-[(4-methoxyphenyl)methyl]-2-quinolin-8-ylsulfanyl-ethanamide
  • CBMicro_008431
  • BIM-0008507.P001
  • ZINC00548271
  • ST5432775
  • Oprea1_659955
  • Oprea1_582564
  • MLS000768563
  • N-(4-Methoxy-benzyl)-2-(quinolin-8-ylsulfanyl)-acetamide
  • SMR000431833

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens relaxin/insulin-like family peptide receptor 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis acetylcholinesterase 0.0832 0.7088 1
Echinococcus granulosus para nitrobenzyl esterase 0.0141 0.1124 0.1586
Trypanosoma cruzi UDP-galactopyranose mutase 0.0082 0.0622 0.5
Loa Loa (eye worm) carboxylesterase 0.0832 0.7088 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.1467 0.207
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0141 0.1124 1
Brugia malayi Carboxylesterase family protein 0.0141 0.1124 0.0777
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0141 0.1124 0.121
Schistosoma mansoni BC026374 protein (S09 family) 0.0141 0.1124 0.1586
Brugia malayi Carboxylesterase family protein 0.0141 0.1124 0.0777
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0082 0.0622 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0832 0.7088 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0082 0.0622 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0082 0.0622 0.0878
Echinococcus multilocularis neuroligin 0.0141 0.1124 0.1586
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0141 0.1124 0.1586
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1088 0.929 1
Brugia malayi Carboxylesterase family protein 0.0832 0.7088 1
Brugia malayi Carboxylesterase family protein 0.0832 0.7088 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0082 0.0622 0.0622
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0141 0.1124 0.1586
Mycobacterium ulcerans carboxylesterase, LipT 0.0141 0.1124 0.1124
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0082 0.0622 0.5
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.1467 0.1306
Trichomonas vaginalis spcc417.12 protein, putative 0.0141 0.1124 1
Plasmodium vivax hypothetical protein, conserved 0.0082 0.0622 0.5
Onchocerca volvulus 0.0141 0.1124 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.1124 0.0777
Echinococcus granulosus BC026374 protein S09 family 0.0141 0.1124 0.1586
Loa Loa (eye worm) hypothetical protein 0.0832 0.7088 1
Echinococcus multilocularis acetylcholinesterase 0.0832 0.7088 1
Loa Loa (eye worm) hypothetical protein 0.018 0.1467 0.1306
Loa Loa (eye worm) carboxylesterase 0.0141 0.1124 0.0777
Brugia malayi Carboxylesterase family protein 0.0141 0.1124 0.0777
Onchocerca volvulus 0.0141 0.1124 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0082 0.0622 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0082 0.0622 0.067
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0082 0.0622 0.0878
Brugia malayi hypothetical protein 0.0141 0.1124 0.0777
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0141 0.1124 0.1586
Echinococcus multilocularis muscleblind protein 0.018 0.1467 0.207
Loa Loa (eye worm) hypothetical protein 0.0832 0.7088 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.1124 0.0777
Plasmodium vivax hypothetical protein, conserved 0.0082 0.0622 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.1124 0.0777
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0832 0.7088 1
Echinococcus granulosus carboxylesterase 5A 0.0832 0.7088 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0082 0.0622 1
Mycobacterium ulcerans monoamine oxidase 0.0082 0.0622 0.0622
Mycobacterium ulcerans dehydrogenase 0.0082 0.0622 0.0622
Echinococcus granulosus neuroligin 0.0141 0.1124 0.1586
Mycobacterium ulcerans oxidoreductase 0.0082 0.0622 0.0622
Schistosoma mansoni acetylcholinesterase 0.0141 0.1124 0.1586
Loa Loa (eye worm) hypothetical protein 0.0141 0.1124 0.0777
Echinococcus multilocularis para nitrobenzyl esterase 0.0141 0.1124 0.1586
Echinococcus multilocularis 0.0082 0.0622 0.0878
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0141 0.1124 0.1586
Schistosoma mansoni amine oxidase 0.0082 0.0622 0.0878
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0082 0.0622 0.5
Schistosoma mansoni gliotactin 0.0141 0.1124 0.1586
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0082 0.0622 0.0878
Trypanosoma cruzi UDP-galactopyranose mutase 0.0082 0.0622 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0082 0.0622 0.5
Schistosoma mansoni amine oxidase 0.0082 0.0622 0.0878
Loa Loa (eye worm) hypothetical protein 0.0141 0.1124 0.0777
Schistosoma mansoni neuroligin 3 (S09 family) 0.0141 0.1124 0.1586
Echinococcus multilocularis carboxylesterase 5A 0.0832 0.7088 1
Echinococcus granulosus acetylcholinesterase 0.0832 0.7088 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0141 0.1124 0.121
Loa Loa (eye worm) carboxylesterase 0.0141 0.1124 0.0777
Echinococcus granulosus acetylcholinesterase 0.0832 0.7088 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0082 0.0622 0.5
Brugia malayi Carboxylesterase family protein 0.0141 0.1124 0.0777
Echinococcus multilocularis protoporphyrinogen oxidase 0.0082 0.0622 0.0878
Brugia malayi Muscleblind-like protein 0.018 0.1467 0.1306
Leishmania major UDP-galactopyranose mutase 0.0082 0.0622 0.5
Onchocerca volvulus 0.0141 0.1124 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.1124 0.0777
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0082 0.0622 0.0878
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0082 0.0622 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.1124 0.0777
Mycobacterium tuberculosis Possible oxidoreductase 0.0082 0.0622 0.067
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0141 0.1124 0.121
Echinococcus multilocularis BC026374 protein (S09 family) 0.0141 0.1124 0.1586
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0141 0.1124 0.1586
Onchocerca volvulus 0.0141 0.1124 1
Echinococcus granulosus muscleblind protein 0.018 0.1467 0.207
Onchocerca volvulus 0.0141 0.1124 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0082 0.0622 0.0878
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.117 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 6.3096 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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