Detailed information for compound 1379460

Basic information

Technical information
  • TDR Targets ID: 1379460
  • Name: 1-butyl-6-ethyl-3-(4-methoxyphenyl)sulfonylqu inolin-4-one
  • MW: 399.503 | Formula: C22H25NO4S
  • H donors: 0 H acceptors: 3 LogP: 4.72 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1cc(c(=O)c2c1ccc(c2)CC)S(=O)(=O)c1ccc(cc1)OC
  • InChi: 1S/C22H25NO4S/c1-4-6-13-23-15-21(22(24)19-14-16(5-2)7-12-20(19)23)28(25,26)18-10-8-17(27-3)9-11-18/h7-12,14-15H,4-6,13H2,1-3H3
  • InChiKey: CJRBTPGHSSOCOF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-butyl-6-ethyl-3-(4-methoxyphenyl)sulfonyl-quinolin-4-one
  • 1-butyl-6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-quinolinone
  • 1-butyl-6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-quinolone
  • C682-1576
  • NCGC00111643-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota 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 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
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 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi ImpB/MucB/SamB family protein 0.0023 1 0.5
Leishmania major DNA polymerase eta, putative 0.0023 1 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 1 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 1 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 1 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 1 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 1 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 1 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Leishmania major DNA polymerase kappa, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase eta, putative 0.0023 1 1
Trypanosoma brucei unspecified product 0.0023 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 1 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 1 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 1 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 1 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1
Echinococcus multilocularis dna polymerase kappa 0.0023 1 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 1 0.5
Echinococcus granulosus dna polymerase eta 0.0023 1 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 1 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (binding) = 14.1254 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) 31.6228 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.