Detailed information for compound 1302413

Basic information

Technical information
  • TDR Targets ID: 1302413
  • Name: 3-(phenylmethylsulfonyl)-N-(4,5,6,7-tetrahydr o-1,3-benzothiazol-2-yl)propanamide
  • MW: 364.482 | Formula: C17H20N2O3S2
  • H donors: 1 H acceptors: 4 LogP: 2.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nc2c(s1)CCCC2)CCS(=O)(=O)Cc1ccccc1
  • InChi: 1S/C17H20N2O3S2/c20-16(19-17-18-14-8-4-5-9-15(14)23-17)10-11-24(21,22)12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,18,19,20)
  • InChiKey: QMWUFKNDGQSAKW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(benzylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propionamide
  • MLS000051903
  • SMR000081044
  • ZINC04195896
  • ST059202
  • 3-(benzylsulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 12 (potassium/chloride transporter), member 5 No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens solute carrier family 12 (sodium/potassium/chloride transporter), member 2 No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128886 All targets in OG5_128886
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Brugia malayi Amino acid permease family protein Get druggable targets OG5_127841 All targets in OG5_127841
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Solute carrier family 12 member 5, putative Get druggable targets OG5_127841 All targets in OG5_127841
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128886 All targets in OG5_128886
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Brugia malayi Hypothetical 112.3 kDa protein K02A2.3 in chromosome II Get druggable targets OG5_127841 All targets in OG5_127841
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Solute carrier family 12 member 6, putative Get druggable targets OG5_127841 All targets in OG5_127841
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128886 All targets in OG5_128886
Loa Loa (eye worm) solute carrier family 12 member 1 Get druggable targets OG5_128886 All targets in OG5_128886
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Echinococcus multilocularis solute carrier family 12 Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi solute carrier family 12 member 1 Get druggable targets OG5_128886 All targets in OG5_128886
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Schistosoma mansoni solute carrier family 12 electroneutral k-cl cotransporter Get druggable targets OG5_127841 All targets in OG5_127841
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Loa Loa (eye worm) amino acid permease Get druggable targets OG5_127841 All targets in OG5_127841
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus solute carrier family 12 Get druggable targets OG5_127841 All targets in OG5_127841
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128886 All targets in OG5_128886
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128886 All targets in OG5_128886
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127841 All targets in OG5_127841
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
Schistosoma mansoni lamin 0.0033 0.101 0.26
Echinococcus multilocularis cation chloride cotransporter 0.0034 0.1074 0.3401
Echinococcus granulosus lamin dm0 0.0033 0.101 0.32
Toxoplasma gondii exonuclease III APE 0.002 0.0256 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0975 0.0975
Loa Loa (eye worm) hypothetical protein 0.0045 0.1746 0.1746
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.1074 0.192
Schistosoma mansoni intermediate filament proteins 0.0033 0.101 0.26
Schistosoma mansoni hypothetical protein 0.0043 0.1663 0.4849
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.1074 0.192
Echinococcus granulosus intermediate filament protein 0.0033 0.101 0.32
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0256 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.2229 0.706
Loa Loa (eye worm) hypothetical protein 0.0068 0.3157 0.3157
Loa Loa (eye worm) hypothetical protein 0.0058 0.2553 0.2553
Loa Loa (eye worm) hypothetical protein 0.0034 0.1074 0.1074
Trichomonas vaginalis conserved hypothetical protein 0.0081 0.3911 0.858
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0256 0.0811
Onchocerca volvulus 0.0057 0.2499 0.1656
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0256 0.0154
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0256 0.5
Echinococcus granulosus lamin 0.0033 0.101 0.32
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0469 0.05
Loa Loa (eye worm) hypothetical protein 0.0045 0.1746 0.1746
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0256 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0469 0.0469
Trichomonas vaginalis cation chloride cotransporter, putative 0.0034 0.1074 0.192
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0256 0.5
Schistosoma mansoni solute carrier family 12 electroneutral k-cl cotransporter 0.0068 0.3157 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0256 0.0811
Loa Loa (eye worm) hypothetical protein 0.0045 0.1746 0.1746
Entamoeba histolytica hypothetical protein 0.0043 0.1663 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.101 0.101
Echinococcus granulosus cation chloride cotransporter 0.0034 0.1074 0.3401
Loa Loa (eye worm) intermediate filament protein 0.0033 0.101 0.101
Echinococcus multilocularis solute carrier family 12 0.0068 0.3157 1
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.1074 0.192
Schistosoma mansoni lamin 0.0033 0.101 0.26
Entamoeba histolytica hypothetical protein 0.0043 0.1663 1
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.2229 0.2148
Loa Loa (eye worm) hypothetical protein 0.0058 0.2553 0.2553
Echinococcus multilocularis lamin dm0 0.0033 0.101 0.32
Entamoeba histolytica hypothetical protein 0.0043 0.1663 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0104 0.0104
Onchocerca volvulus 0.0182 1 1
Loa Loa (eye worm) solute carrier family 12 member 1 0.0067 0.3104 0.3104
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0256 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2229 0.68
Loa Loa (eye worm) hypothetical protein 0.0068 0.3157 0.3157
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1663 0.5266
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.2229 0.706
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.2229 0.706
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0256 0.5
Echinococcus granulosus solute carrier family 12 0.0068 0.3157 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1141 0.1141
Schistosoma mansoni cation chloride cotransporter 0.0034 0.1074 0.2819
Brugia malayi intermediate filament protein 0.0033 0.101 0.0916
Brugia malayi Amino acid permease family protein 0.0034 0.1074 0.098
Loa Loa (eye worm) hypothetical protein 0.0033 0.101 0.101
Loa Loa (eye worm) hypothetical protein 0.0035 0.1141 0.1141
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0256 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.2229 0.2229
Echinococcus multilocularis musashi 0.0033 0.101 0.32
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0256 0.5
Brugia malayi GH09271p 0.0024 0.0469 0.0369
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1663 0.5266
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.4515 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.1746 0.1746
Loa Loa (eye worm) hypothetical protein 0.0058 0.2553 0.2553
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.2229 0.706
Brugia malayi Amino acid permease family protein 0.0068 0.3157 0.3086
Loa Loa (eye worm) amino acid permease 0.0045 0.1746 0.1746
Echinococcus multilocularis lamin 0.0033 0.101 0.32
Loa Loa (eye worm) hypothetical protein 0.0068 0.3157 0.3157
Brugia malayi hypothetical protein 0.0024 0.0469 0.0369
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.1074 0.192
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0256 0.0256
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0256 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.1141 0.1141
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0256 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.1074 0.192
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.101 0.0916
Loa Loa (eye worm) hypothetical protein 0.0024 0.0469 0.0469
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1663 0.4849
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0469 0.05
Trichomonas vaginalis cation chloride cotransporter, putative 0.0034 0.1074 0.192
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0469 0.05
Brugia malayi Hypothetical 112.3 kDa protein K02A2.3 in chromosome II 0.0068 0.3157 0.3086
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2229 0.68
Brugia malayi hypothetical protein 0.0043 0.1663 0.1575
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.2229 0.68
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.4515 1
Brugia malayi solute carrier family 12 member 1 0.0091 0.4515 0.4458
Loa Loa (eye worm) hypothetical protein 0.0035 0.1141 0.1141
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0256 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0091 0.4515 1
Entamoeba histolytica hypothetical protein 0.0043 0.1663 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 13.4 um PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ] ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 32.6294 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] 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) 35.4813 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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

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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