Detailed information for compound 1701855

Basic information

Technical information
  • TDR Targets ID: 1701855
  • Name: ethyl 4-[4-[(2-chlorophenyl)methylcarbamoyl]p iperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrol e-3-carboxylate
  • MW: 481.993 | Formula: C22H28ClN3O5S
  • H donors: 2 H acceptors: 4 LogP: 2.77 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(C)[nH]c(c1S(=O)(=O)N1CCC(CC1)C(=O)NCc1ccccc1Cl)C
  • InChi: 1S/C22H28ClN3O5S/c1-4-31-22(28)19-14(2)25-15(3)20(19)32(29,30)26-11-9-16(10-12-26)21(27)24-13-17-7-5-6-8-18(17)23/h5-8,16,25H,4,9-13H2,1-3H3,(H,24,27)
  • InChiKey: IIJODQQUELSNAY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[[4-[(2-chlorophenyl)methylcarbamoyl]-1-piperidyl]sulfonyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
  • 4-[[4-[[(2-chlorophenyl)methylamino]-oxomethyl]-1-piperidinyl]sulfonyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
  • 4-[[4-[(2-chlorobenzyl)carbamoyl]-1-piperidyl]sulfonyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester
  • G070-0030
  • NCGC00128460-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0531 0.0601
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.042 0.5
Trichomonas vaginalis helicase, putative 0.0007 0.042 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2524 0.2627
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.042 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.2524 0.2524
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.7328 0.7328
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.042 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.3713 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.042 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.2524 0.2524
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.7328 0.8647
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.9543 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0054 0.8471 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2524 0.296
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0839 0.0966
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.3713 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.3713 0.5
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0819 0.0836
Schistosoma mansoni hypothetical protein 0.0019 0.2524 0.2524
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.042 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.3713 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0052 0.807 0.9524
Echinococcus multilocularis cpg binding protein 0.0031 0.4619 0.5441
Loa Loa (eye worm) hypothetical protein 0.0019 0.2524 0.2627
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.042 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.7328 0.7674
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2524 0.296
Echinococcus granulosus potassium voltage gated channel protein 0.0054 0.8471 1
Schistosoma mansoni voltage-gated potassium channel 0.0004 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0026 0.3713 0.3876
Schistosoma mansoni hypothetical protein 0.0019 0.2524 0.2524
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0839 0.0966
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2524 0.296
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.6294 0.6587
Loa Loa (eye worm) hypothetical protein 0.006 0.9543 1
Schistosoma mansoni hypothetical protein 0.0041 0.6294 0.6294
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0054 0.8471 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.7328 0.7328
Schistosoma mansoni vesicular amine transporter 0.0004 0.0023 0.0023
Schistosoma mansoni hypothetical protein 0.0012 0.1265 0.1265
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.7328 0.8647
Brugia malayi hypothetical protein 0.0026 0.3713 0.3876
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.042 0.5
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0054 0.8471 0.8874
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0531 0.0531
Schistosoma mansoni voltage-gated potassium channel 0.0004 0.0023 0.0023
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.042 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.7328 0.8647
Schistosoma mansoni cpg binding protein 0.003 0.4331 0.4331
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.042 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.1265 0.147
Schistosoma mansoni voltage-gated potassium channel 0.0004 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0041 0.6294 0.6587
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.7328 0.7674
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.042 0.5
Brugia malayi CXXC zinc finger family protein 0.003 0.4331 0.4525
Brugia malayi hypothetical protein 0.0017 0.214 0.2223
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.042 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.8471 0.8874
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.042 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.7328 0.8647
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.4331 0.4525
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.042 0.5
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0531 0.0601
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0531 0.0601
Schistosoma mansoni voltage-gated potassium channel 0.0004 0.0023 0.0023
Schistosoma mansoni cpg binding protein 0.0031 0.4619 0.4619
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.8471 0.8471
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.042 0.5
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0839 0.0857
Echinococcus granulosus GPCR family 2 0.0019 0.2524 0.296
Schistosoma mansoni voltage-gated potassium channel 0.0004 0.0023 0.0023
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.3713 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2524 0.296
Schistosoma mansoni voltage-gated potassium channel 0.0004 0.0023 0.0023
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.042 0.5
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.1265 0.147
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.3713 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.8854 1
Onchocerca volvulus 0.003 0.4331 0.5
Schistosoma mansoni cpg binding protein 0.0031 0.4619 0.4619
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.042 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0054 0.8471 0.8471
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.9543 1
Leishmania major hypothetical protein, conserved 0.0026 0.3713 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.9543 1
Echinococcus granulosus cpg binding protein 0.0031 0.4619 0.5441
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0531 0.0601
Echinococcus multilocularis GPCR, family 2 0.0019 0.2524 0.296
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2524 0.2627
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.7328 0.7328
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2524 0.2627

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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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