Detailed information for compound 1432414

Basic information

Technical information
  • TDR Targets ID: 1432414
  • Name: 2-ethylsulfanyl-6-methylquinoline-3-carbonitr ile
  • MW: 228.313 | Formula: C13H12N2S
  • H donors: 0 H acceptors: 2 LogP: 3.48 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSc1nc2ccc(cc2cc1C#N)C
  • InChi: 1S/C13H12N2S/c1-3-16-13-11(8-14)7-10-6-9(2)4-5-12(10)15-13/h4-7H,3H2,1-2H3
  • InChiKey: SXBKKLXEZAPRAG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-Ethylsulfanyl-6-methyl-quinoline-3-carbonitrile
  • 2-(ethylthio)-6-methyl-3-quinolinecarbonitrile
  • 2-(ethylthio)-6-methyl-quinoline-3-carbonitrile
  • ZINC00422142
  • MLS000689224
  • SMR000283221
  • BAS 02240362

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
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
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0276 0.0417
Echinococcus granulosus fatty acid amide hydrolase 1 0.0532 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0364 0.6631 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0064 0.0617 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0532 1 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0364 0.6631 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0364 0.6631 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0276 0.0409
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0064 0.0617 0.0566
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0064 0.0617 0.5
Plasmodium falciparum esterase, putative 0.0364 0.6631 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.005 0.033 0.0278
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0364 0.6631 1
Echinococcus multilocularis chromobox protein 1 0.0084 0.1019 0.0971
Brugia malayi Amidase family protein 0.0064 0.0617 0.0566
Schistosoma mansoni amidase 0.0532 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0276 0.0417
Loa Loa (eye worm) hypothetical protein 0.0047 0.0276 0.0224
Echinococcus granulosus chromobox protein 1 0.0084 0.1019 0.0995
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0348 0.0553
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1019 0.1536
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0364 0.6631 0.5
Brugia malayi Amidase family protein 0.0064 0.0617 0.0566
Plasmodium vivax PST-A protein 0.0364 0.6631 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.5072 0.7649
Plasmodium falciparum lysophospholipase, putative 0.0364 0.6631 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0532 1 1
Onchocerca volvulus 0.0286 0.5072 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0532 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0364 0.6631 1
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0064 0.0617 0.0856
Echinococcus multilocularis chromobox protein 1 0.0084 0.1019 0.0971
Schistosoma mansoni chromobox protein 0.0084 0.1019 0.0971
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1019 0.1536
Trypanosoma brucei monoglyceride lipase, putative 0.0364 0.6631 1
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.1019 0.0971
Brugia malayi chromobox protein homolog 3 0.0047 0.0276 0.0224
Echinococcus granulosus chromobox protein 1 0.0084 0.1019 0.0995
Brugia malayi Pre-SET motif family protein 0.0251 0.4375 0.4345
Trichomonas vaginalis conserved hypothetical protein 0.0364 0.6631 1
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0064 0.0617 0.0566
Trypanosoma brucei monoglyceride lipase, putative 0.0364 0.6631 1
Mycobacterium ulcerans lysophospholipase 0.0364 0.6631 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0064 0.0617 0.0592
Trypanosoma cruzi monoglyceride lipase, putative 0.0364 0.6631 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0364 0.6631 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0064 0.0617 0.0566
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0348 0.0525
Mycobacterium ulcerans hypothetical protein 0.0364 0.6631 1
Leishmania major monoglyceride lipase, putative 0.0364 0.6631 1
Plasmodium falciparum lysophospholipase, putative 0.0364 0.6631 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0053 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0364 0.6631 1
Plasmodium falciparum lysophospholipase, putative 0.0364 0.6631 1
Loa Loa (eye worm) amidase 0.0064 0.0617 0.0566
Trichomonas vaginalis conserved hypothetical protein 0.0364 0.6631 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0064 0.0617 0.0566
Loa Loa (eye worm) hypothetical protein 0.0532 1 1
Schistosoma mansoni chromobox protein 0.0084 0.1019 0.0971
Onchocerca volvulus 0.005 0.033 0.0516
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0364 0.6631 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.4375 0.4345
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0532 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0072 0.0019
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0053 0.0027
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0064 0.0617 0.0592
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0348 0.0525
Brugia malayi putative amidase 0.0064 0.0617 0.0566
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0064 0.0617 0.5
Loa Loa (eye worm) amidase 0.0064 0.0617 0.0566
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0364 0.6631 1
Brugia malayi Heterochromatin protein 1 0.0084 0.1019 0.0971

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 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) 5.6234 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) 8.9125 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) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] 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

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum 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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