Detailed information for compound 1312869

Basic information

Technical information
  • TDR Targets ID: 1312869
  • Name: methyl 1-methyl-4-[[1-(2-thiophen-2-ylethyl)p iperidin-4-yl]methylsulfamoyl]pyrrole-2-carbo xylate
  • MW: 425.565 | Formula: C19H27N3O4S2
  • H donors: 1 H acceptors: 3 LogP: 2.27 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cc(cn1C)S(=O)(=O)NCC1CCN(CC1)CCc1cccs1
  • InChi: 1S/C19H27N3O4S2/c1-21-14-17(12-18(21)19(23)26-2)28(24,25)20-13-15-5-8-22(9-6-15)10-7-16-4-3-11-27-16/h3-4,11-12,14-15,20H,5-10,13H2,1-2H3
  • InChiKey: HNEVGQUXCFLDEA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 1-methyl-4-[[1-[2-(2-thienyl)ethyl]-4-piperidyl]methylsulfamoyl]pyrrole-2-carboxylate
  • 1-methyl-4-[[1-[2-(2-thienyl)ethyl]-4-piperidinyl]methylsulfamoyl]-2-pyrrolecarboxylic acid methyl ester
  • 1-methyl-4-[[1-[2-(2-thienyl)ethyl]-4-piperidyl]methylsulfamoyl]pyrrole-2-carboxylic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0038 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.5557 0.5557
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.5557 0.4965
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0038 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0038 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0038 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0038 1 1
Toxoplasma gondii FATC domain-containing protein 0.003 0.5557 0.4965
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0038 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0038 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0038 1 1
Echinococcus multilocularis serine protein kinase ATM 0.003 0.5557 0.4965
Loa Loa (eye worm) hypothetical protein 0.003 0.5794 0.5234
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.5557 0.4965
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0038 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.5794 0.5234
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.5557 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0038 1 1
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.1198 0.0026
Echinococcus multilocularis isocitrate dehydrogenase 0.0038 1 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.33 0.2408
Toxoplasma gondii isocitrate dehydrogenase 0.0038 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0038 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0038 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.1175 0.1175
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.1198 0.0026
Echinococcus granulosus serine protein kinase ATM 0.003 0.5557 0.4965
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.5794 0.5234
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0038 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0038 1 0.5
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.5557 0.4965
Brugia malayi hypothetical protein 0.003 0.5794 0.5794
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.1175 0.1175
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0038 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0038 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.33 0.2408
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.5794 0.5234
Giardia lamblia GTOR 0.0022 0.1175 0.5
Brugia malayi Isocitrate dehydrogenase 0.0038 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.5794 0.5234
Entamoeba histolytica hypothetical protein 0.003 0.5557 1
Leishmania major hypothetical protein, conserved 0.003 0.5794 0.5234

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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