Detailed information for compound 1409733

Basic information

Technical information
  • TDR Targets ID: 1409733
  • Name: 1-[(2-chlorophenyl)methylsulfonyl]-2-ethylpip eridine
  • MW: 301.832 | Formula: C14H20ClNO2S
  • H donors: 0 H acceptors: 2 LogP: 3.44 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1CCCCN1S(=O)(=O)Cc1ccccc1Cl
  • InChi: 1S/C14H20ClNO2S/c1-2-13-8-5-6-10-16(13)19(17,18)11-12-7-3-4-9-14(12)15/h3-4,7,9,13H,2,5-6,8,10-11H2,1H3
  • InChiKey: UUGBNKQYBXZRCM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(2-chlorophenyl)methylsulfonyl]-2-ethyl-piperidine
  • 1-(2-chlorobenzyl)sulfonyl-2-ethyl-piperidine
  • STK218184
  • 1-[(2-chlorobenzyl)sulfonyl]-2-ethylpiperidine
  • MLS000676386
  • SMR000301230

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
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 japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0574 0.0574
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0093 0.181 0.6319
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0175 0.0612
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.1157 0.4038
Schistosoma mansoni hypothetical protein 0.0126 0.2552 0.891
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.181 0.181
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0663 0.5254
Loa Loa (eye worm) RNA binding protein 0.0063 0.1157 0.4038
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0666 0.2323
Schistosoma mansoni hypothetical protein 0.0019 0.0175 0.0612
Schistosoma mansoni inositol monophosphatase 0.0037 0.0572 0.1995
Brugia malayi chromobox protein homolog 3 0.0038 0.0599 0.209
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0592 1
Echinococcus multilocularis neuropeptide receptor A26 0.0462 1 1
Schistosoma mansoni thyroid hormone receptor 0.0136 0.2777 0.9694
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0592 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0572 0.5
Brugia malayi Heterochromatin protein 1 0.0068 0.1262 0.4405
Brugia malayi TAR-binding protein 0.0063 0.1157 0.4038
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0126 0.2552 0.2552
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.1157 0.4038
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.2864 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.181 0.181
Schistosoma mansoni hypothetical protein 0.0019 0.0175 0.0612
Brugia malayi hypothetical protein 0.0037 0.0574 0.2003
Trichomonas vaginalis chromobox protein, putative 0.0068 0.1262 1
Schistosoma mansoni chromobox protein 0.0068 0.1262 0.4405
Schistosoma mansoni hypothetical protein 0.0041 0.0666 0.2323
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0663 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0572 0.5
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.0668 0.5295
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0572 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1157 0.4038
Echinococcus multilocularis chromobox protein 1 0.0068 0.1262 0.1262
Loa Loa (eye worm) hypothetical protein 0.0019 0.0175 0.0612
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0572 0.9657
Loa Loa (eye worm) hypothetical protein 0.0038 0.0599 0.209
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.0486 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1088 0.3798
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.181 0.6319
Loa Loa (eye worm) hypothetical protein 0.003 0.0416 0.1452
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.181 0.181
Entamoeba histolytica hypothetical protein 0.0037 0.0574 0.9693
Echinococcus granulosus chromobox protein 1 0.0068 0.1262 0.1262
Brugia malayi Inositol-1 0.0037 0.0572 0.1995
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.181 0.6319
Schistosoma mansoni chromobox protein 0.0068 0.1262 0.4405
Loa Loa (eye worm) hypothetical protein 0.0041 0.0666 0.2323
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.2864 1
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0572 0.0572
Schistosoma mansoni hypothetical protein 0.0019 0.0175 0.0612
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.181 0.6319
Echinococcus multilocularis thyroid hormone receptor alpha 0.0136 0.2777 0.2777
Trichomonas vaginalis chromobox protein, putative 0.0068 0.1262 1
Echinococcus granulosus neuropeptide receptor A26 0.0462 1 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.0668 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0126 0.2552 0.2552
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0572 0.453
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0572 0.5
Loa Loa (eye worm) acetyltransferase 0.014 0.2864 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1088 0.3798
Entamoeba histolytica hypothetical protein 0.0037 0.0574 0.9693
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.0668 0.5295
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.0668 0.0668
Echinococcus granulosus GPCR family 2 0.0019 0.0175 0.0175
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1088 0.3798
Echinococcus multilocularis tar DNA binding protein 0.0063 0.1157 0.1157
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0572 0.5
Schistosoma mansoni inositol monophosphatase 0.0037 0.0572 0.1995
Echinococcus granulosus tar DNA binding protein 0.0063 0.1157 0.1157
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0175 0.0175
Echinococcus multilocularis neuropeptide s receptor 0.0462 1 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0175 0.0175
Loa Loa (eye worm) inositol-1 0.0037 0.0572 0.1995
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0352 0.2789
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0093 0.181 0.6319
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0663 0.5254
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.0668 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1157 0.4038
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0175 0.0612
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1157 0.4038
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0175 0.0175
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.1262 0.4405
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.181 0.181
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0352 0.2789
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0572 0.453
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0175 0.0175
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0599 0.4746
Entamoeba histolytica hypothetical protein 0.0037 0.0574 0.9693
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0175 0.0612
Schistosoma mansoni thyroid hormone receptor 0.0136 0.2777 0.9694
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0572 0.0572
Echinococcus granulosus chromobox protein 1 0.0068 0.1262 0.1262
Loa Loa (eye worm) hypothetical protein 0.006 0.1088 0.3798
Schistosoma mansoni hypothetical protein 0.0019 0.0175 0.0612
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0599 0.4746
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0574 0.2003
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.0668 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0572 0.8555
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0572 0.5
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.0486 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0572 0.453
Schistosoma mansoni hypothetical protein 0.0037 0.0574 0.2003
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0592 0.5
Brugia malayi RNA binding protein 0.0063 0.1157 0.4038
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0574 0.0574
Onchocerca volvulus 0.003 0.0416 0.6276
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0599 0.9031
Echinococcus multilocularis chromobox protein 1 0.0068 0.1262 0.1262
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1157 0.4038
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0175 0.0175
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1157 0.4038
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.2864 0.2864
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.2777 0.2777
Entamoeba histolytica hypothetical protein 0.0037 0.0574 0.9693
Loa Loa (eye worm) TAR-binding protein 0.0063 0.1157 0.4038

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: Confirmation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2323, AID2385, AID485281] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 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

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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