Detailed information for compound 1422096

Basic information

Technical information
  • TDR Targets ID: 1422096
  • Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3H-imid azol-4-ylsulfonyl)piperidine-4-carboxamide
  • MW: 435.52 | Formula: C18H21N5O4S2
  • H donors: 2 H acceptors: 5 LogP: 2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc2c(c1)sc(n2)NC(=O)C1CCN(CC1)S(=O)(=O)c1c[nH]cn1
  • InChi: 1S/C18H21N5O4S2/c1-2-27-13-3-4-14-15(9-13)28-18(21-14)22-17(24)12-5-7-23(8-6-12)29(25,26)16-10-19-11-20-16/h3-4,9-12H,2,5-8H2,1H3,(H,19,20)(H,21,22,24)
  • InChiKey: HHXCIHPQZKVRIG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3H-imidazol-4-ylsulfonyl)-4-piperidinecarboxamide
  • N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3H-imidazol-4-ylsulfonyl)isonipecotamide
  • MLS000878332
  • MLS000117154
  • SMR000094107

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens CDC-like kinase 1 Starlite/ChEMBL No references
Rattus norvegicus Dual specificity tyrosine-phosphorylation-regulated kinase 1A Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Babesia bovis protein serine/threonine kinase 1 Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) CMGC/CLK protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Plasmodium falciparum protein serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Plasmodium berghei serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus dual specificity protein kinase clk2 Get druggable targets OG5_126990 All targets in OG5_126990
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Neospora caninum hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania infantum protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus multilocularis dual specificity protein kinase clk2 Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania donovani serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania major protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Cryptosporidium hominis serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense kinetoplastid kinetochore protein, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Giardia lamblia Kinase, CMGC CLK Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania major protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126990 All targets in OG5_126990
Cryptosporidium parvum serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum ko:K08823 CDC-like kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus granulosus hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Plasmodium knowlesi serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus multilocularis dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense kinetoplastid kinetochore protein, putative Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei kinetoplastid kinetochore protein 19 Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Plasmodium yoelii protein serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus granulosus dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania braziliensis serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum expressed protein Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei kinetoplastid kinetochore protein 10 Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum Serine/threonine-protein kinase minibrain, putative Get druggable targets OG5_127901 All targets in OG5_127901
Plasmodium vivax serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Serine/threonine-protein kinase Doa, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania infantum serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei gambiense serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum expressed protein Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania mexicana protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Theileria parva serine/threonine protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0018 0.0075 0.0075
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1489 0.3486
Echinococcus granulosus dual specificity 0.0108 0.3482 0.8153
Mycobacterium ulcerans glutaminase 0.0282 1 0.5
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0074 0.2177 0.6253
Echinococcus granulosus GPCR family 2 0.0018 0.0075 0.0175
Leishmania major protein kinase, putative 0.0074 0.2177 0.6253
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1489 0.3486
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0074 0.2177 0.6253
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0074 0.2177 0.6253
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0074 0.2177 0.6253
Schistosoma mansoni hypothetical protein 0.0018 0.0075 0.0075
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4271 0.4271
Entamoeba histolytica protein kinase, putative 0.0108 0.3482 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0056 0.1499 0.1499
Loa Loa (eye worm) hypothetical protein 0.0107 0.344 0.344
Leishmania major protein kinase, putative 0.0074 0.2177 0.6253
Loa Loa (eye worm) TAR-binding protein 0.0129 0.4271 0.4271
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 0.3482 1
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.4419 0.4419
Loa Loa (eye worm) hypothetical protein 0.0018 0.0075 0.0075
Echinococcus multilocularis GPCR, family 2 0.0018 0.0075 0.0175
Loa Loa (eye worm) RNA binding protein 0.0129 0.4271 0.4271
Schistosoma mansoni glutaminase 0.0282 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0075 0.0175
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.1499 0.1499
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0075 0.0175
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 0.3482 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0108 0.3482 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.084 0.084
Loa Loa (eye worm) hypothetical protein 0.0038 0.084 0.084
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0074 0.2177 0.2177
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0075 0.0175
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1489 0.1489
Echinococcus granulosus hypothetical protein 0.0072 0.2136 0.5
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0074 0.2177 0.6253
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1489 0.1489
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1489 0.1489
Brugia malayi TAR-binding protein 0.0129 0.4271 0.4271
Loa Loa (eye worm) hypothetical protein 0.0107 0.344 0.344
Brugia malayi Protein kinase domain containing protein 0.0108 0.3482 0.3482
Brugia malayi RNA binding protein 0.0129 0.4271 0.4271
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0074 0.2177 0.6253
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1489 0.3486
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1489 0.1489
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.2177 0.2177
Brugia malayi RNA recognition motif domain containing protein 0.0129 0.4271 0.4271
Schistosoma mansoni hypothetical protein 0.0018 0.0075 0.0075
Brugia malayi Protein kinase domain containing protein 0.0074 0.2177 0.2177
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0075 0.0175
Echinococcus granulosus tar DNA binding protein 0.0129 0.4271 1
Echinococcus multilocularis 0.0072 0.2136 0.5
Entamoeba histolytica hypothetical protein 0.0108 0.3482 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0108 0.3482 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0108 0.3482 0.3482
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4271 0.4271
Plasmodium falciparum protein serine/threonine kinase-1 0.0074 0.2177 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0129 0.4271 0.4271
Schistosoma mansoni hypothetical protein 0.0018 0.0075 0.0075
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.4419 0.4419
Giardia lamblia Kinase, CMGC CLK 0.0074 0.2177 0.5
Echinococcus multilocularis dual specificity 0.0108 0.3482 0.8153
Schistosoma mansoni serine/threonine protein kinase 0.0074 0.2177 0.2177
Entamoeba histolytica protein kinase, putative 0.0108 0.3482 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.084 0.084
Loa Loa (eye worm) glutaminase 2 0.0282 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.1499 0.1499
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0108 0.3482 0.3482
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1489 0.3486
Echinococcus multilocularis tar DNA binding protein 0.0129 0.4271 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0108 0.3482 1
Loa Loa (eye worm) glutaminase 0.0282 1 1
Brugia malayi MH2 domain containing protein 0.0133 0.4419 0.4419
Loa Loa (eye worm) hypothetical protein 0.0072 0.2136 0.2136
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0075 0.0075
Trichomonas vaginalis glutaminase, putative 0.0282 1 1
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0075 0.0075
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1489 0.1489
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0074 0.2177 1
Echinococcus multilocularis dual specificity protein kinase clk2 0.0074 0.2177 0.5098
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4271 0.4271
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4271 0.4271
Schistosoma mansoni tar DNA-binding protein 0.0129 0.4271 0.4271
Plasmodium vivax serine/threonine kinase-1, putative 0.0074 0.2177 1
Echinococcus granulosus dual specificity protein kinase clk2 0.0074 0.2177 0.5098
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.1499 0.1499

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 3.56 uM PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442] ChEMBL. No reference
AC50 (binding) = 5.21 uM PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442] ChEMBL. No reference
Potency (functional) 3.1623 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
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.1093 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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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