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  


Substructure search Similarity search

Network

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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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric 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
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) 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
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

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

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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