Detailed information for compound 1413520

Basic information

Technical information
  • TDR Targets ID: 1413520
  • Name: 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(1,1- dioxothiolan-3-yl)-N-ethylacetamide
  • MW: 392.535 | Formula: C19H24N2O3S2
  • H donors: 0 H acceptors: 4 LogP: 3.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CSc1cc(C)c2c(n1)c(C)ccc2
  • InChi: 1S/C19H24N2O3S2/c1-4-21(15-8-9-26(23,24)12-15)18(22)11-25-17-10-14(3)16-7-5-6-13(2)19(16)20-17/h5-7,10,15H,4,8-9,11-12H2,1-3H3
  • InChiKey: OXSZFZUDVOWEFG-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(4,8-dimethyl-2-quinolyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethyl-acetamide
  • 2-[(4,8-dimethyl-2-quinolyl)thio]-N-(1,1-dioxo-3-thiolanyl)-N-ethylacetamide
  • N-(1,1-diketothiolan-3-yl)-2-[(4,8-dimethyl-2-quinolyl)thio]-N-ethyl-acetamide
  • 2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethyl-ethanamide
  • SMR000384743
  • T5734558
  • MLS001007700

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.9243 1 0.5
Plasmodium vivax peptide deformylase, putative 0.9243 1 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.9243 1 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0131 0.007 0.2026
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.9243 1 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0206 0.0152 0.4071
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0239 0.3989
Loa Loa (eye worm) hypothetical protein 0.0806 0.0806 1
Trypanosoma brucei Polypeptide deformylase 1 0.3527 0.3771 0.5
Brugia malayi Matrixin family protein 0.0169 0.0112 0.2995
Trypanosoma cruzi Peptide deformylase 2, putative 0.3527 0.3771 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.3527 0.3771 0.5
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0181 0.0125 0.2085
Echinococcus granulosus adam 17 protease 0.0422 0.0387 0.6471
Onchocerca volvulus 0.024 0.0189 0.3431
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0181 0.0125 0.2085
Echinococcus multilocularis adam 17 protease 0.0384 0.0345 0.5774
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.3527 0.3771 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.015 0.4354
Treponema pallidum polypeptide deformylase (def) 0.9243 1 0.5
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0241 0.019 0.317
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0384 0.0345 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0239 0.5
Brugia malayi Matrixin family protein 0.0409 0.0373 1
Schistosoma mansoni hypothetical protein 0.0205 0.015 0.4354
Echinococcus granulosus geminin 0.0205 0.015 0.2514
Schistosoma mansoni hypothetical protein 0.024 0.0189 0.547
Toxoplasma gondii hypothetical protein 0.9243 1 0.5
Brugia malayi Matrixin family protein 0.0169 0.0112 0.2995
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0241 0.019 0.317
Onchocerca volvulus Matrilysin homolog 0.0375 0.0336 1
Brugia malayi hypothetical protein 0.0286 0.0239 0.6389
Brugia malayi Hemopexin family protein 0.024 0.0189 0.5059
Plasmodium falciparum peptide deformylase 0.9243 1 0.5
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0181 0.0125 0.334
Loa Loa (eye worm) hypothetical protein 0.0286 0.0239 0.1826
Loa Loa (eye worm) hypothetical protein 0.0206 0.0152 0.0579
Loa Loa (eye worm) matrixin family protein 0.0409 0.0373 0.377
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0615 0.0598 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.3527 0.3771 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0239 0.3989
Echinococcus multilocularis geminin 0.0205 0.015 0.2514
Brugia malayi Matrixin family protein 0.0169 0.0112 0.2995
Trypanosoma brucei Peptide deformylase 2 0.3527 0.3771 0.5
Loa Loa (eye worm) matrixin family protein 0.0375 0.0336 0.3238
Onchocerca volvulus Matrix metalloproteinase homolog 0.0375 0.0336 1
Mycobacterium ulcerans peptide deformylase 0.9243 1 1
Onchocerca volvulus 0.0286 0.0239 0.5664
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0615 0.0598 1
Brugia malayi Matrixin family protein 0.0169 0.0112 0.2995
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0169 0.0112 0.3238
Brugia malayi Pre-SET motif family protein 0.0251 0.0201 0.539
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0181 0.0125 0.3612
Leishmania major polypeptide deformylase-like protein, putative 0.3527 0.3771 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0201 0.1289

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8199 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 20.5962 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) 22.3872 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) = 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

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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