Detailed information for compound 1231263

Basic information

Technical information
  • TDR Targets ID: 1231263
  • Name: ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl] sulfonylpiperidine-4-carboxylate
  • MW: 394.508 | Formula: C18H22N2O4S2
  • H donors: 0 H acceptors: 4 LogP: 2.88 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCN(CC1)S(=O)(=O)c1cccc(c1)c1csc(n1)C
  • InChi: 1S/C18H22N2O4S2/c1-3-24-18(21)14-7-9-20(10-8-14)26(22,23)16-6-4-5-15(11-16)17-12-25-13(2)19-17/h4-6,11-12,14H,3,7-10H2,1-2H3
  • InChiKey: MVKRXYDDMAUKSQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 1-[3-(2-methylthiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
  • 1-[3-(2-methyl-4-thiazolyl)phenyl]sulfonyl-4-piperidinecarboxylic acid ethyl ester
  • 1-[3-(2-methylthiazol-4-yl)phenyl]sulfonylisonipecotic acid ethyl ester
  • MLS000040892
  • SMR000045387
  • ZINC02397771

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0051 0.1521
Loa Loa (eye worm) hypothetical protein 0.0043 0.0047 0.0047
Entamoeba histolytica tumor susceptibility gene 101 protein, putative 0.0056 0.0299 1
Echinococcus multilocularis tumor susceptibility gene 101 protein 0.0082 0.083 0.2398
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.3143 0.9475
Schistosoma mansoni alpha glucosidase 0.0044 0.0051 0.0153
Onchocerca volvulus 0.0536 1 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0047 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.3143 0.3143
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0071 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 0.0071 0.0073
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0385 0.0385
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.0071 1
Schistosoma mansoni tsg101-related 0.0056 0.0299 0.0902
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0051 0.0011
Brugia malayi beta-lactamase family protein 0.0043 0.0047 0.0047
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0385 0.0385
Brugia malayi Carboxylesterase family protein 0.0205 0.3314 0.3314
Loa Loa (eye worm) hypothetical protein 0.0045 0.0071 0.0071
Echinococcus granulosus acetylcholinesterase 0.0205 0.3314 1
Brugia malayi beta-lactamase family protein 0.0043 0.0047 0.0047
Schistosoma mansoni tsg101-related 0.0069 0.0552 0.1667
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.0051 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0047 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0047 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0047 0.0047
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0051 0.1521
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0051 0.1521
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0071 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0047 0.0047
Brugia malayi beta-lactamase 0.0043 0.0047 0.0047
Schistosoma mansoni alpha-glucosidase 0.0169 0.2589 0.7813
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0051 0.0051
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0071 0.0073
Trypanosoma brucei glucosidase, putative 0.0044 0.0051 0.1521
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.0051 0.1521
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0051 0.0011
Loa Loa (eye worm) carboxylesterase 0.0205 0.3314 0.3314
Loa Loa (eye worm) hypothetical protein 0.0043 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.0082 0.083 0.083
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0.0071 0.5
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0071 0.0073
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.0071 0.0214
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0047 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.0051 0.1521
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0047 0.0142
Brugia malayi hypothetical protein 0.0082 0.083 0.083
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0071 1
Schistosoma mansoni tsg101-related 0.0069 0.0552 0.1667
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.0071 1
Loa Loa (eye worm) hypothetical protein 0.0205 0.3314 0.3314
Loa Loa (eye worm) hypothetical protein 0.006 0.0385 0.0385
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.3143 0.9475
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0205 0.3314 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0047 0.5
Schistosoma mansoni alpha-glucosidase 0.0169 0.2589 0.7813
Schistosoma mansoni hypothetical protein 0.0175 0.2711 0.8181
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0051 0.0051
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0385 0.0385
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0.0071 0.0812
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0051 0.1521
Loa Loa (eye worm) hypothetical protein 0.0043 0.0047 0.0047
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0051 0.1521
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4779 1
Loa Loa (eye worm) hypothetical protein 0.0205 0.3314 0.3314
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0051 0.1521
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.0051 0.1521
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0047 0.0142
Schistosoma mansoni hypothetical protein 0.0175 0.2711 0.8181
Echinococcus granulosus ubiquitin specific protease 41 0.0045 0.0071 0.0073
Echinococcus granulosus acetylcholinesterase 0.0205 0.3314 1
Echinococcus multilocularis acetylcholinesterase 0.0205 0.3314 1
Loa Loa (eye worm) hypothetical protein 0.0536 1 1
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0071 0.0073
Echinococcus multilocularis acetylcholinesterase 0.0205 0.3314 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.0071 0.0214
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0051 0.1521
Brugia malayi Carboxylesterase family protein 0.0205 0.3314 0.3314
Loa Loa (eye worm) hypothetical protein 0.0043 0.0047 0.0047
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0047 0.0047
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0.0071 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0071 1
Echinococcus granulosus geminin 0.0175 0.2711 0.8155
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0071 0.0073
Echinococcus multilocularis geminin 0.0175 0.2711 0.8155
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0051 0.1521
Loa Loa (eye worm) acetylcholinesterase 1 0.0205 0.3314 0.3314
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.3143 0.3143
Echinococcus granulosus carboxylesterase 5A 0.0205 0.3314 1
Onchocerca volvulus 0.0114 0.1467 0.1427
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.3143 0.9475
Loa Loa (eye worm) beta-lactamase 0.0043 0.0047 0.0047
Mycobacterium leprae Probable lipase LipE 0.0043 0.0047 0.5
Echinococcus granulosus tumor susceptibility gene 101 protein 0.0082 0.083 0.2398
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0047 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0051 0.1521
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.0071 0.0071
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0047 0.0047
Mycobacterium ulcerans lipase LipD 0.0043 0.0047 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0205 0.3314 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 56.2341 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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