Detailed information for compound 827293

Basic information

Technical information
  • TDR Targets ID: 827293
  • Name: 1-butyl-3-(4-ethoxyphenyl)sulfonyl-6,7-dimeth oxyquinolin-4-one
  • MW: 445.529 | Formula: C23H27NO6S
  • H donors: 0 H acceptors: 3 LogP: 4.23 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1cc(c(=O)c2c1cc(OC)c(c2)OC)S(=O)(=O)c1ccc(cc1)OCC
  • InChi: 1S/C23H27NO6S/c1-5-7-12-24-15-22(31(26,27)17-10-8-16(9-11-17)30-6-2)23(25)18-13-20(28-3)21(29-4)14-19(18)24/h8-11,13-15H,5-7,12H2,1-4H3
  • InChiKey: BNBPPUBFEVBQQP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-butyl-3-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-quinolin-4-one
  • 1-butyl-3-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-4-quinolinone
  • 1-butyl-3-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-4-quinolone
  • C682-1456
  • NCGC00111609-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.3182 0.3182
Onchocerca volvulus 0.0074 1 1
Leishmania major cathepsin L-like protease 0.0074 1 0.5
Onchocerca volvulus 0.0074 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0074 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.005 0.3182 0.3182
Leishmania major cathepsin L-like protease 0.0074 1 0.5
Echinococcus multilocularis cathepsin L cysteine protease 0.0074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0074 1 1
Entamoeba histolytica cysteine proteinase, putative 0.005 0.3182 0.3182
Leishmania major cathepsin L-like protease 0.0074 1 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Brugia malayi Cathepsin L-like precursor 0.0074 1 1
Plasmodium vivax vivapain-2 0.0074 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0074 1 1
Onchocerca volvulus 0.0074 1 1
Loa Loa (eye worm) cysteine protease 0.0074 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0074 1 1
Echinococcus multilocularis cysteine protease 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Loa Loa (eye worm) ctsf protein 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0074 1 1
Onchocerca volvulus 0.0074 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0074 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0074 1 1
Leishmania major cathepsin L-like protease 0.0074 1 0.5
Brugia malayi Cathepsin L-like precursor 0.005 0.3182 0.3182
Onchocerca volvulus 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0074 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.005 0.3182 0.3182
Onchocerca volvulus Cathepsin F homolog 0.0074 1 1
Onchocerca volvulus Cathepsin L homolog 0.0074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Plasmodium vivax vivapain-2 0.0074 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0074 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Leishmania major cathepsin L-like protease 0.0074 1 0.5
Trypanosoma cruzi cruzipain precursor, putative 0.0074 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0074 1 1
Brugia malayi cathepsin L-like precursor 0.005 0.3182 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0074 1 1
Brugia malayi Cathepsin L-like precursor 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0074 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0074 1 1
Echinococcus granulosus cathepsin l1 0.0074 1 1
Onchocerca volvulus 0.0074 1 1
Brugia malayi Cathepsin L-like precursor 0.0074 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0074 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Onchocerca volvulus 0.0074 1 1
Onchocerca volvulus Cathepsin L homolog 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0074 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0074 1 1
Brugia malayi Cathepsin L-like precursor 0.0074 1 1
Toxoplasma gondii cathepsin CPL 0.0074 1 0.5
Leishmania major cathepsin L-like protease 0.0074 1 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0074 1 1
Leishmania major cathepsin L-like protease 0.0074 1 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.005 0.3182 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0074 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.005 0.3182 0.3182
Leishmania major cathepsin L-like protease 0.0074 1 0.5
Loa Loa (eye worm) fibroinase 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0074 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0074 1 1
Brugia malayi Cathepsin L-like precursor 0.0074 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0074 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0074 1 1
Echinococcus multilocularis cysteine protease 0.0074 1 1
Echinococcus granulosus cathepsin l1 0.005 0.3182 0.3182
Leishmania major cysteine peptidase A (CPA) 0.0074 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0074 1 1
Entamoeba histolytica cysteine protease, putative 0.0074 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0074 1 1
Brugia malayi Cathepsin L-like precursor 0.005 0.3182 0.3182

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 15.8489 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 (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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