Detailed information for compound 1331728

Basic information

Technical information
  • TDR Targets ID: 1331728
  • Name: 2-(benzoylamino)-N-(2-ethylphenyl)-4,5,6,7-te trahydro-1-benzothiophene-3-carboxamide
  • MW: 404.525 | Formula: C24H24N2O2S
  • H donors: 2 H acceptors: 2 LogP: 6.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1NC(=O)c1c(sc2c1CCCC2)NC(=O)c1ccccc1
  • InChi: 1S/C24H24N2O2S/c1-2-16-10-6-8-14-19(16)25-23(28)21-18-13-7-9-15-20(18)29-24(21)26-22(27)17-11-4-3-5-12-17/h3-6,8,10-12,14H,2,7,9,13,15H2,1H3,(H,25,28)(H,26,27)
  • InChiKey: WZKJJPDUHSGTOJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(benzoylamino)-N-(2-ethylphenyl)-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
  • N-(2-ethylphenyl)-2-[(oxo-phenylmethyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
  • N-(2-ethylphenyl)-2-(phenylcarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
  • ZINC01933501
  • NCGC00098595-01
  • ST016090
  • EU-0005742
  • Oprea1_784449

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi serine/threonine-protein kinase plk-2 0.0091 0.2285 0.2284
Mycobacterium ulcerans beta-lactamase 0.0043 0.0601 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1759 0.762
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0601 0.2603
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0601 0.1736
Echinococcus granulosus chromobox protein 1 0.0084 0.2027 0.878
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1759 0.762
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.2285 1
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2285 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0601 0.0601
Brugia malayi beta-lactamase family protein 0.0043 0.0601 0.0601
Brugia malayi chromobox protein homolog 3 0.0047 0.073 0.073
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.2309 0.2308
Echinococcus granulosus chromobox protein 1 0.0084 0.2027 0.878
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2285 1
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0664 0.2048
Brugia malayi Heterochromatin protein 1 0.0084 0.2027 0.2027
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0601 0.1736
Loa Loa (eye worm) hypothetical protein 0.0043 0.0601 0.0601
Loa Loa (eye worm) hypothetical protein 0.0043 0.0601 0.0601
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.2309 0.2308
Giardia lamblia Kinase, PLK 0.0091 0.2285 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.0601 0.0601
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0601 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0601 0.0601
Mycobacterium ulcerans hypothetical protein 0.0043 0.0601 0.5
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2027 0.8735
Loa Loa (eye worm) hypothetical protein 0.0043 0.0601 0.0601
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2027 0.8735
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0664 0.2048
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2285 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0091 0.2285 0.9896
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0091 0.2285 0.2284
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0601 0.2603
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1759 0.1759
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0601 0.1736
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0856 0.2987
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2285 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.2309 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0601 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1759 0.1759
Loa Loa (eye worm) hypothetical protein 0.0043 0.0601 0.0601
Toxoplasma gondii ABC1 family protein 0.0043 0.0601 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1759 0.762
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0856 0.2987
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2309 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0601 0.0601
Schistosoma mansoni chromobox protein 0.0084 0.2027 0.878
Loa Loa (eye worm) hypothetical protein 0.0037 0.0373 0.0372
Schistosoma mansoni kinase 0.0046 0.0707 0.3061
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0601 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.2027 0.2027
Mycobacterium leprae Probable lipase LipE 0.0043 0.0601 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0091 0.2285 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1759 0.1759
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0601 0.2603
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2309 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0601 0.1736
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2285 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.073 0.1869
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0601 0.2603
Brugia malayi TAR-binding protein 0.0076 0.1759 0.1759
Loa Loa (eye worm) tumor suppressor 0.0311 1 1
Onchocerca volvulus 0.0043 0.0601 0.1194
Brugia malayi beta-lactamase family protein 0.0043 0.0601 0.0601
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1759 0.762
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0601 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0091 0.2285 0.9896
Echinococcus multilocularis chromobox protein 1 0.0084 0.2027 0.878
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.2309 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1759 0.762
Onchocerca volvulus 0.0043 0.0601 0.1194
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.2285 0.9896
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.2309 1
Trichomonas vaginalis esterase, putative 0.0043 0.0601 0.1736
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8819 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.1759 0.762
Brugia malayi RNA binding protein 0.0076 0.1759 0.1759
Brugia malayi beta-lactamase 0.0043 0.0601 0.0601
Onchocerca volvulus 0.0043 0.0601 0.1194
Echinococcus multilocularis chromobox protein 1 0.0084 0.2027 0.878
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.2309 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0601 0.1736
Loa Loa (eye worm) RNA binding protein 0.0076 0.1759 0.1759
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.2309 1
Trypanosoma brucei polo-like protein kinase 0.0091 0.2285 1
Schistosoma mansoni chromobox protein 0.0084 0.2027 0.878
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.073 0.2371
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0601 0.0601
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0856 0.2526
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.073 0.2371
Loa Loa (eye worm) hypothetical protein 0.0047 0.073 0.073
Entamoeba histolytica serine/threonine protein kinase, putative 0.0091 0.2285 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2285 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1759 0.762
Onchocerca volvulus Serine\/threonine kinase homolog 0.0091 0.2285 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0601 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.2285 1
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.2285 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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) 1.5849 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (binding) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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