Detailed information for compound 1438522

Basic information

Technical information
  • TDR Targets ID: 1438522
  • Name: 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-(phenyl methyl)-7-piperidin-1-ylquinolin-4-one
  • MW: 511.007 | Formula: C27H24ClFN2O3S
  • H donors: 0 H acceptors: 3 LogP: 5.89 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cccc(c1)S(=O)(=O)c1cn(Cc2ccccc2)c2c(c1=O)cc(c(c2)N1CCCCC1)F
  • InChi: 1S/C27H24ClFN2O3S/c28-20-10-7-11-21(14-20)35(33,34)26-18-31(17-19-8-3-1-4-9-19)24-16-25(30-12-5-2-6-13-30)23(29)15-22(24)27(26)32/h1,3-4,7-11,14-16,18H,2,5-6,12-13,17H2
  • InChiKey: SDXYVORJNYELHI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-(phenylmethyl)-7-(1-piperidyl)quinolin-4-one
  • 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-(phenylmethyl)-7-(1-piperidyl)-4-quinolinone
  • 1-(benzyl)-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-piperidino-4-quinolone
  • 3-(3-chlorophenyl)sulfonyl-6-fluoro-1-(phenylmethyl)-7-piperidin-1-yl-quinolin-4-one
  • E599-0732
  • NCGC00123599-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0 0.5
Brugia malayi ecdysteroid receptor 0.0012 0 0.5
Schistosoma mansoni hypothetical protein 0.0152 0.9197 0.9197
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0012 0 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.9197 1
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0 0.5
Brugia malayi steroid hormone receptor 0.0012 0 0.5
Brugia malayi nuclear hormone receptor 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.9197 0.9197
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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.