Detailed information for compound 1500763

Basic information

Technical information
  • TDR Targets ID: 1500763
  • Name: 5-ethyl-N-[(2S)-1-(3-methoxypropylamino)-4-me thylsulfanyl-1-oxobutan-2-yl]-8-oxo-[1,3]diox olo[4,5-g]quinoline-7-carboxamide
  • MW: 463.547 | Formula: C22H29N3O6S
  • H donors: 2 H acceptors: 3 LogP: 2.51 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@@H](C(=O)NCCCOC)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1
  • InChi: 1S/C22H29N3O6S/c1-4-25-12-15(20(26)14-10-18-19(11-17(14)25)31-13-30-18)21(27)24-16(6-9-32-3)22(28)23-7-5-8-29-2/h10-12,16H,4-9,13H2,1-3H3,(H,23,28)(H,24,27)/t16-/m0/s1
  • InChiKey: KAHJNPAPTHRBIE-INIZCTEOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-ethyl-N-[(1S)-1-(3-methoxypropylcarbamoyl)-3-methylsulfanyl-propyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
  • 5-ethyl-N-[(1S)-1-[(3-methoxypropylamino)-oxomethyl]-3-(methylthio)propyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
  • 5-ethyl-8-keto-N-[(1S)-1-(3-methoxypropylcarbamoyl)-3-(methylthio)propyl]-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
  • 5-ethyl-N-[(2S)-1-(3-methoxypropylamino)-4-methylsulfanyl-1-oxo-butan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni tar DNA-binding protein 0.0131 0.7418 0.7399
Loa Loa (eye worm) hypothetical protein 0.0034 0.0961 0.1207
Schistosoma mansoni tar DNA-binding protein 0.0131 0.7418 0.7399
Leishmania major hypothetical protein, conserved 0.003 0.0722 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0075 0.0101
Loa Loa (eye worm) hypothetical protein 0.003 0.0722 0.0881
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0961 0.1295
Brugia malayi steroid hormone receptor 0.0021 0.0075 0.0101
Brugia malayi nuclear hormone receptor 0.0021 0.0075 0.0101
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0722 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.7418 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0021 0.0075 0.0101
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0021 0.0075 0.0101
Schistosoma mansoni tar DNA-binding protein 0.0131 0.7418 0.7399
Echinococcus multilocularis tar DNA binding protein 0.0131 0.7418 0.7399
Brugia malayi nuclear receptor NHR-88 0.0021 0.0075 0.0101
Brugia malayi Steroid receptor seven-up type 2 0.0021 0.0075 0.0101
Brugia malayi ecdysteroid receptor 0.0021 0.0075 0.0101
Echinococcus multilocularis geminin 0.0169 1 1
Loa Loa (eye worm) TAR-binding protein 0.0131 0.7418 1
Schistosoma mansoni tar DNA-binding protein 0.0131 0.7418 0.7399
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0075 0.0101
Schistosoma mansoni tar DNA-binding protein 0.0131 0.7418 0.7399
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0075 0.0101
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0722 0.5
Brugia malayi hypothetical protein 0.003 0.0722 0.0973
Loa Loa (eye worm) hypothetical protein 0.005 0.2014 0.2641
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0722 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.2014 0.2715
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0722 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0722 0.5
Loa Loa (eye worm) RNA binding protein 0.0131 0.7418 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0021 0.0075 0.0101
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.2014 0.2641
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0021 0.0075 0.0101
Brugia malayi RNA binding protein 0.0131 0.7418 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0021 0.0075 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0722 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.0075 0.0101
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0722 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0021 0.0075 0.0101
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.7418 1
Echinococcus granulosus tar DNA binding protein 0.0131 0.7418 0.7399
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0021 0.0075 0.0101
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0075 0.0101
Schistosoma mansoni hypothetical protein 0.0034 0.0961 0.0893
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0075 0.0101
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0075 0.0101
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0021 0.0075 0.0101
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.2014 0.2715
Brugia malayi TAR-binding protein 0.0131 0.7418 1
Schistosoma mansoni hypothetical protein 0.0169 1 1
Onchocerca volvulus 0.0021 0.0075 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0021 0.0075 0.5
Schistosoma mansoni hypothetical protein 0.0169 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0021 0.0075 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0021 0.0075 0.0101

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.7865 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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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