Detailed information for compound 1393054

Basic information

Technical information
  • TDR Targets ID: 1393054
  • Name: ethyl 4,5-dimethyl-2-[(1-thiophen-2-ylsulfony lpiperidine-4-carbonyl)amino]thiophene-3-carb oxylate
  • MW: 456.599 | Formula: C19H24N2O5S3
  • H donors: 1 H acceptors: 4 LogP: 3.96 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(NC(=O)C2CCN(CC2)S(=O)(=O)c2cccs2)sc(c1C)C
  • InChi: 1S/C19H24N2O5S3/c1-4-26-19(23)16-12(2)13(3)28-18(16)20-17(22)14-7-9-21(10-8-14)29(24,25)15-6-5-11-27-15/h5-6,11,14H,4,7-10H2,1-3H3,(H,20,22)
  • InChiKey: SRWMAVJSFMTRFS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4,5-dimethyl-2-[[1-(2-thienylsulfonyl)piperidine-4-carbonyl]amino]thiophene-3-carboxylate
  • 4,5-dimethyl-2-[[oxo-[1-(2-thienylsulfonyl)-4-piperidinyl]methyl]amino]-3-thiophenecarboxylic acid ethyl ester
  • 4,5-dimethyl-2-[[1-(2-thienylsulfonyl)piperidine-4-carbonyl]amino]thiophene-3-carboxylic acid ethyl ester
  • ethyl 4,5-dimethyl-2-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbonylamino]thiophene-3-carboxylate
  • MLS000911054
  • MLS000096887
  • SMR000074628
  • ethyl 4,5-dimethyl-2-({[1-(2-thienylsulfonyl)-4-piperidinyl]carbonyl}amino)-3-thiophenecarboxylate
  • ZINC01805462

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing 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
Trichomonas vaginalis conserved hypothetical protein 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
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, 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
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative 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
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
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
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 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 ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 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
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 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
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Leishmania braziliensis 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 2 (C19 family) 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
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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0075 0.0745 0.0956
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0318 0.0409
Schistosoma mansoni gliotactin 0.0075 0.0745 0.0956
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0.0167 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0075 0.0745 0.0956
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.0167 0.0214
Loa Loa (eye worm) hypothetical protein 0.0443 0.7792 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0075 0.0745 0.0956
Echinococcus multilocularis acetylcholinesterase 0.0443 0.7792 0.7755
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0075 0.0745 0.0588
Brugia malayi Carboxylesterase family protein 0.0075 0.0745 0.0956
Echinococcus granulosus carboxylesterase 5A 0.0443 0.7792 0.7755
Onchocerca volvulus 0.0075 0.0745 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0318 0.0409
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.0167 0.0214
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0075 0.0745 0.0588
Schistosoma mansoni sterol O-acyltransferase 1 0.0213 0.338 0.4338
Loa Loa (eye worm) hypothetical protein 0.0075 0.0745 0.0956
Onchocerca volvulus 0.0075 0.0745 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0318 0.0409
Echinococcus multilocularis BC026374 protein (S09 family) 0.0075 0.0745 0.0588
Loa Loa (eye worm) carboxylesterase 0.0075 0.0745 0.0956
Brugia malayi Carboxylesterase family protein 0.0075 0.0745 0.0956
Echinococcus multilocularis sterol O acyltransferase 1 0.0213 0.338 0.3268
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0075 0.0745 0.0956
Mycobacterium ulcerans carboxylesterase, LipT 0.0075 0.0745 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0075 0.0745 0.0588
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.0167 0.0214
Echinococcus granulosus acetylcholinesterase 0.0443 0.7792 0.7755
Loa Loa (eye worm) hypothetical protein 0.0192 0.2983 0.3828
Echinococcus multilocularis carboxylesterase 5A 0.0443 0.7792 0.7755
Onchocerca volvulus 0.0075 0.0745 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.0745 0.0956
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0075 0.0745 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0745 0.0956
Brugia malayi Carboxylesterase family protein 0.0075 0.0745 0.0956
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0443 0.7792 1
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0.0167 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0075 0.0745 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0075 0.0745 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0075 0.0745 0.0588
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Brugia malayi Carboxylesterase family protein 0.0443 0.7792 1
Echinococcus granulosus acetylcholinesterase 0.0443 0.7792 0.7755
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0167 0.5
Brugia malayi hypothetical protein 0.0075 0.0745 0.0956
Mycobacterium tuberculosis Carboxylesterase LipT 0.0075 0.0745 0.5
Loa Loa (eye worm) hypothetical protein 0.0213 0.338 0.4338
Loa Loa (eye worm) carboxylesterase 0.0075 0.0745 0.0956
Loa Loa (eye worm) hypothetical protein 0.0075 0.0745 0.0956
Schistosoma mansoni BC026374 protein (S09 family) 0.0075 0.0745 0.0956
Brugia malayi Carboxylesterase family protein 0.0443 0.7792 1
Echinococcus multilocularis neuroligin 0.0075 0.0745 0.0588
Echinococcus multilocularis para nitrobenzyl esterase 0.0075 0.0745 0.0588
Loa Loa (eye worm) carboxylesterase 0.0443 0.7792 1
Echinococcus granulosus sterol O acyltransferase 1 0.0213 0.338 0.3268
Onchocerca volvulus 0.0075 0.0745 0.5
Brugia malayi Carboxylesterase family protein 0.0075 0.0745 0.0956
Schistosoma mansoni acetylcholinesterase 0.0075 0.0745 0.0956
Echinococcus granulosus neuroligin 0.0075 0.0745 0.0588
Loa Loa (eye worm) hypothetical protein 0.0053 0.0318 0.0409
Echinococcus multilocularis acetylcholinesterase 0.0443 0.7792 0.7755
Loa Loa (eye worm) hypothetical protein 0.0443 0.7792 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0745 0.0956
Trichomonas vaginalis spcc417.12 protein, putative 0.0075 0.0745 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0167 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0443 0.7792 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0167 0.5
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0.0167 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0075 0.0745 0.0956
Onchocerca volvulus 0.0075 0.0745 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.0745 0.0956
Loa Loa (eye worm) hypothetical protein 0.0045 0.0167 0.0214

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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