Detailed information for compound 831760

Basic information

Technical information
  • TDR Targets ID: 831760
  • Name: N-[2-(4-chlorophenyl)ethyl]-2-(1-ethyl-2-oxoq uinolin-4-yl)sulfanylacetamide
  • MW: 400.922 | Formula: C21H21ClN2O2S
  • H donors: 1 H acceptors: 2 LogP: 4.04 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(=O)cc(c2c1cccc2)SCC(=O)NCCc1ccc(cc1)Cl
  • InChi: 1S/C21H21ClN2O2S/c1-2-24-18-6-4-3-5-17(18)19(13-21(24)26)27-14-20(25)23-12-11-15-7-9-16(22)10-8-15/h3-10,13H,2,11-12,14H2,1H3,(H,23,25)
  • InChiKey: ZEZXIAJTINJNHP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(4-chlorophenyl)ethyl]-2-[(1-ethyl-2-oxo-4-quinolyl)sulfanyl]acetamide
  • N-[2-(4-chlorophenyl)ethyl]-2-[(1-ethyl-2-oxo-4-quinolyl)thio]acetamide
  • N-[2-(4-chlorophenyl)ethyl]-2-[(1-ethyl-2-keto-4-quinolyl)thio]acetamide
  • N-[2-(4-chlorophenyl)ethyl]-2-(1-ethyl-2-oxo-quinolin-4-yl)sulfanyl-ethanamide
  • C564-0166
  • NCGC00110230-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens galactosylceramidase 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
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0087 0.9326 1
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0092 1 0.5
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0038 0.232 0.3193
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0092 1 1
Brugia malayi valosin containing protein 0.0054 0.4584 1
Brugia malayi vesicle-fusing ATPase 0.0054 0.4584 1
Toxoplasma gondii cell division protein CDC48CY 0.0092 1 1
Giardia lamblia AAA family ATPase 0.0055 0.4742 0.5
Entamoeba histolytica cdc48-like protein, putative 0.0087 0.9326 0.5
Plasmodium vivax cell division cycle ATPase, putative 0.0033 0.1646 0.0481
Mycobacterium ulcerans ATPase 0.0055 0.4742 0.5
Loa Loa (eye worm) VCP protein 0.0038 0.232 0.3193
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0087 0.9326 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.4584 1
Trypanosoma cruzi Valosin-containing protein, putative 0.0087 0.9326 1
Mycobacterium tuberculosis Putative conserved ATPase 0.0055 0.4742 0.5
Trypanosoma brucei Valosin-containing protein 0.0087 0.9326 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0087 0.9326 0.9122
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0055 0.4741 0.3985
Toxoplasma gondii cell division protein CDC48AP 0.0055 0.4742 0.3985
Loa Loa (eye worm) vesicle-fusing ATPase 0.0054 0.4584 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0092 1 1
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0087 0.9326 0.5
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0092 1 1
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0087 0.9326 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3548 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (binding) = 44.6684 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 44.6684 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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.

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