Detailed information for compound 1531258

Basic information

Technical information
  • TDR Targets ID: 1531258
  • Name: N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3- furan-2-ylprop-2-enamide
  • MW: 388.481 | Formula: C20H24N2O4S
  • H donors: 1 H acceptors: 3 LogP: 3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)S(=O)(=O)N1CCCCCC1)C)/C=C/c1ccco1
  • InChi: 1S/C20H24N2O4S/c1-16-8-9-17(21-20(23)11-10-18-7-6-14-26-18)15-19(16)27(24,25)22-12-4-2-3-5-13-22/h6-11,14-15H,2-5,12-13H2,1H3,(H,21,23)/b11-10+
  • InChiKey: GHFFIARBWGQXHO-ZHACJKMWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-furan-2-ylprop-2-enamide
  • N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-3-(2-furyl)prop-2-enamide
  • (E)-N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-3-(2-furyl)prop-2-enamide
  • N-[3-(1-azepanylsulfonyl)-4-methylphenyl]-3-(2-furyl)prop-2-enamide
  • (E)-N-[3-(1-azepanylsulfonyl)-4-methylphenyl]-3-(2-furyl)prop-2-enamide
  • N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-3-(2-furyl)acrylamide
  • (E)-N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-3-(2-furyl)acrylamide
  • (E)-N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-3-furan-2-yl-prop-2-enamide
  • N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-3-furan-2-yl-prop-2-enamide
  • MLS000392992
  • SMR000248086

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Mus musculus wingless-type MMTV integration site family, member 3A Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Mus musculus GLI-Kruppel family member GLI1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis zinc finger transcription factor gli2 Get druggable targets OG5_130785 All targets in OG5_130785
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Zinc finger, C2H2 type family protein Get druggable targets OG5_130785 All targets in OG5_130785
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi RNA 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 TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) zinc finger protein Get druggable targets OG5_130785 All targets in OG5_130785
Echinococcus granulosus zinc finger transcription factor gli2 Get druggable targets OG5_130785 All targets in OG5_130785
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Wnt-2 protein precursor wingless-type MMTV integration site family, member 3A 352 aa 355 aa 39.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1683 0.1621
Schistosoma mansoni hypothetical protein 0.0019 0.0075 0.0442
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3579 0.353
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1683 0.999
Schistosoma mansoni hypothetical protein 0.0041 0.0694 0.4116
Brugia malayi Heterochromatin protein 1 0.0077 0.1685 0.1623
Brugia malayi hypothetical protein 0.002 0.0091 0.0017
Brugia malayi Pre-SET motif family protein 0.0229 0.5946 0.5915
Brugia malayi TAR-binding protein 0.0076 0.1683 0.1621
Plasmodium vivax SET domain protein, putative 0.0033 0.046 1
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0743 0.0545
Brugia malayi hypothetical protein 0.003 0.0394 0.0321
Loa Loa (eye worm) hypothetical protein 0.0033 0.046 0.0388
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.046 0.0388
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1683 0.999
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0834 0.0687
Loa Loa (eye worm) hypothetical protein 0.0034 0.0483 0.0412
Onchocerca volvulus 0.026 0.683 1
Loa Loa (eye worm) heterochromatin protein 1 0.0077 0.1685 0.1623
Echinococcus granulosus zinc finger transcription factor gli2 0.0373 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.1683 0.1621
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0394 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1227 0.1161
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0743 0.0545
Brugia malayi chromobox protein homolog 3 0.0043 0.0743 0.0673
Entamoeba histolytica hypothetical protein 0.0043 0.0758 0.5
Echinococcus granulosus chromobox protein 1 0.0077 0.1685 0.1623
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0743 0.0409
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1227 0.1161
Trichomonas vaginalis set domain proteins, putative 0.026 0.683 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1683 0.999
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.046 0.2728
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1683 0.999
Schistosoma mansoni hypothetical protein 0.0019 0.0075 0.0442
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0394 0.5
Trichomonas vaginalis chromobox protein, putative 0.0046 0.0834 0.0687
Brugia malayi hypothetical protein 0.0043 0.0758 0.0688
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0229 0.5946 0.5915
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0758 0.4497
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.046 0.0388
Echinococcus multilocularis zinc finger transcription factor gli2 0.0373 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0758 0.0688
Schistosoma mansoni hypothetical protein 0.0019 0.0075 0.0442
Loa Loa (eye worm) hypothetical protein 0.003 0.0394 0.0321
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.046 0.0388
Schistosoma mansoni chromobox protein 0.0077 0.1685 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.046 0.2728
Schistosoma mansoni hypothetical protein 0.0043 0.0758 0.4497
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0394 0.5
Onchocerca volvulus 0.0045 0.0811 0.0516
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0426 0.0354
Trichomonas vaginalis chromobox protein, putative 0.0077 0.1685 0.2008
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1683 0.1621
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1227 0.1161
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1227 0.1161
Entamoeba histolytica hypothetical protein 0.0043 0.0758 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.046 1
Brugia malayi Pre-SET motif family protein 0.0033 0.046 0.0388
Entamoeba histolytica hypothetical protein 0.0043 0.0758 0.5
Echinococcus multilocularis chromobox protein 1 0.0077 0.1685 0.1623
Schistosoma mansoni chromobox protein 0.0077 0.1685 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1683 0.1621
Loa Loa (eye worm) zinc finger protein 0.0373 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1683 0.999
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0394 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0758 0.0688
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0045 0.0811 0.481
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3579 0.353
Entamoeba histolytica hypothetical protein 0.0043 0.0758 0.5
Echinococcus granulosus chromobox protein 1 0.0077 0.1685 0.1623
Loa Loa (eye worm) hypothetical protein 0.0043 0.0743 0.0673
Schistosoma mansoni hypothetical protein 0.0019 0.0075 0.0442
Echinococcus granulosus tar DNA binding protein 0.0076 0.1683 0.1621
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0394 0.5
Brugia malayi RNA binding protein 0.0076 0.1683 0.1621
Echinococcus multilocularis chromobox protein 1 0.0077 0.1685 0.1623
Loa Loa (eye worm) hypothetical protein 0.0041 0.0694 0.0624
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1683 0.1621
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0694 0.0624
Trichomonas vaginalis chromobox protein, putative 0.0077 0.1685 0.2008
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.046 0.2728
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.0834 0.0553
Leishmania major hypothetical protein, conserved 0.003 0.0394 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.3579 0.353

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 2.12 uM PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 17.7 uM PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 17.7828 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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