Detailed information for compound 1394488

Basic information

Technical information
  • TDR Targets ID: 1394488
  • Name: 2-[(3-cyano-4-pyridin-3-yl-5,6,7,8-tetrahydro quinolin-2-yl)sulfanyl]-N,N-diethylacetamide
  • MW: 380.506 | Formula: C21H24N4OS
  • H donors: 0 H acceptors: 4 LogP: 3.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)CSc1nc2CCCCc2c(c1C#N)c1cccnc1)CC
  • InChi: 1S/C21H24N4OS/c1-3-25(4-2)19(26)14-27-21-17(12-22)20(15-8-7-11-23-13-15)16-9-5-6-10-18(16)24-21/h7-8,11,13H,3-6,9-10,14H2,1-2H3
  • InChiKey: IVOMMUDFLRDXAL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[3-cyano-4-(3-pyridyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diethyl-acetamide
  • 2-[[3-cyano-4-(3-pyridyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]-N,N-diethylacetamide
  • 2-[[3-cyano-4-(3-pyridyl)-5,6,7,8-tetrahydroquinolin-2-yl]thio]-N,N-diethyl-acetamide
  • 2-[(3-cyano-4-pyridin-3-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diethyl-ethanamide
  • 2-[(3-cyano-4-pyridin-3-yl-5,6,7,8-tetrahydroquinolin-2-yl)thio]-N,N-diethylacetamide
  • MLS000679167
  • SMR000297434
  • ZINC05866131

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0264 0.4301 0.4301
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0264 0.4301 0.4301
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.031 0.5085 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0796 0.0961
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0796 0.0961
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0796 0.0961
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0796 0.1489
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.031 0.5085 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0264 0.4301 0.4301
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.031 0.5085 0.5
Mycobacterium tuberculosis Probable enoyl-CoA hydratase EchA14 (enoyl hydrase) (unsaturated acyl-CoA hydratase) (crotonase) 0.0299 0.4892 1
Schistosoma mansoni cpg binding protein 0.0037 0.0484 0.0578
Echinococcus multilocularis cpg binding protein 0.0037 0.0484 0.0578
Onchocerca volvulus 0.0264 0.4301 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.031 0.5085 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.031 0.5085 0.5085
Trypanosoma brucei ubiquitin-protein ligase, putative 0.031 0.5085 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.031 0.5085 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.031 0.5085 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0048 0.0044
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0264 0.4301 0.8443
Schistosoma mansoni cpg binding protein 0.0037 0.0484 0.0578
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0264 0.4301 0.8444
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0048 0.0044
Schistosoma mansoni hypothetical protein 0.0494 0.8169 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.031 0.5085 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.031 0.5085 1
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.031 0.5085 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0451 0.0799
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0796 0.0961
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0264 0.4301 0.4301
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.031 0.5085 0.5085
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0796 0.0961
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0264 0.4301 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0264 0.4301 0.4301
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0796 0.0961
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1104 0.1338
Echinococcus granulosus dnaJ subfamily B 0.0494 0.8169 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0796 0.0961
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.031 0.5085 0.6219
Brugia malayi ubiquitin conjugating enzyme protein 13 0.031 0.5085 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.031 0.5085 0.6219
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.8169 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0264 0.4301 0.4301
Echinococcus granulosus cpg binding protein 0.0037 0.0484 0.0578
Brugia malayi CXXC zinc finger family protein 0.0035 0.0451 0.0803
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.031 0.5085 0.6219
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.031 0.5085 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0796 0.1485
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0264 0.4301 0.5
Trichomonas vaginalis Sialidase-1 precursor, putative 0.0603 1 1
Schistosoma mansoni cpg binding protein 0.0035 0.0451 0.0537

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.9185 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) 35.4813 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) 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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