Detailed information for compound 1400664

Basic information

Technical information
  • TDR Targets ID: 1400664
  • Name: 2-[(3-cyano-4-methyl-5,6,7,8-tetrahydroquinol in-2-yl)sulfanyl]acetamide
  • MW: 261.343 | Formula: C13H15N3OS
  • H donors: 1 H acceptors: 3 LogP: 1.95 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(SCC(=O)N)nc2c(c1C)CCCC2
  • InChi: 1S/C13H15N3OS/c1-8-9-4-2-3-5-11(9)16-13(10(8)6-14)18-7-12(15)17/h2-5,7H2,1H3,(H2,15,17)
  • InChiKey: PZYAVXJDWVFVPY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(3-cyano-4-methyl-5,6,7,8-tetrahydroquinolin-2-yl)thio]acetamide
  • 2-[(3-cyano-4-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]ethanamide
  • MLS000054237
  • SMR000062298
  • Oprea1_138861
  • ZINC04058117
  • T0514-1392

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
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
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1256 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1256 0.2505
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1256 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1256 0.5
Leishmania major hypothetical protein, conserved 0.0043 0.1256 0.5
Brugia malayi beta-lactamase 0.0043 0.1256 0.2505
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.5014 1
Brugia malayi beta-lactamase family protein 0.0043 0.1256 0.2505
Onchocerca volvulus 0.0043 0.1256 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.1256 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.1256 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1256 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0.1256 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1256 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1256 0.2505
Mycobacterium ulcerans hypothetical protein 0.0043 0.1256 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1256 0.2505
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1256 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1256 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1256 0.2505
Onchocerca volvulus 0.0043 0.1256 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.1256 0.2505
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1256 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1256 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1256 0.2505
Onchocerca volvulus 0.0043 0.1256 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1256 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1256 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1256 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.1256 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.1256 0.2505
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1256 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1256 0.2505
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.5014 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1256 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1256 0.2505
Loa Loa (eye worm) hypothetical protein 0.0043 0.1256 0.2505
Toxoplasma gondii ABC1 family protein 0.0043 0.1256 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1256 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.5014 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1256 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 17.7828 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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