Detailed information for compound 1456195

Basic information

Technical information
  • TDR Targets ID: 1456195
  • Name: 4-tert-butyl-N-[(E)-3-(furan-2-ylmethylamino) -3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamid e
  • MW: 408.513 | Formula: C23H24N2O3S
  • H donors: 2 H acceptors: 2 LogP: 4.65 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(/C(=C\c1cccs1)/NC(=O)c1ccc(cc1)C(C)(C)C)NCc1ccco1
  • InChi: 1S/C23H24N2O3S/c1-23(2,3)17-10-8-16(9-11-17)21(26)25-20(14-19-7-5-13-29-19)22(27)24-15-18-6-4-12-28-18/h4-14H,15H2,1-3H3,(H,24,27)(H,25,26)/b20-14+
  • InChiKey: QSLRBPLQAYOGRE-XSFVSMFZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-tert-butyl-N-[3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
  • 4-tert-butyl-N-[(E)-1-(2-furylmethylcarbamoyl)-2-(2-thienyl)vinyl]benzamide
  • 4-tert-butyl-N-[1-(2-furylmethylcarbamoyl)-2-(2-thienyl)vinyl]benzamide
  • 4-tert-butyl-N-[1-[(2-furylmethylamino)-oxomethyl]-2-(2-thienyl)vinyl]benzamide
  • 4-tert-butyl-N-[(E)-1-[(2-furylmethylamino)-oxomethyl]-2-(2-thienyl)vinyl]benzamide
  • 4-tert-butyl-N-[3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-yl-prop-1-en-2-yl]benzamide
  • 4-tert-butyl-N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-yl-prop-1-en-2-yl]benzamide
  • SMR000212253
  • STOCK1S-44802
  • ZINC02267548
  • 4-tert-Butyl-N-{(E)-1-[(furan-2-ylmethyl)-carbamoyl]-2-thiophen-2-yl-vinyl}-benzamide
  • MLS000588712

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein 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
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Loa Loa (eye worm) hypothetical protein 0.0099 0.2611 0.2285
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0687 0.0766
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1713 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0687 0.0276
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0422 0.0642
Mycobacterium ulcerans beta-lactamase 0.0043 0.0687 0.4008
Toxoplasma gondii thioredoxin reductase 0.0068 0.1525 0.8902
Mycobacterium ulcerans hypothetical protein 0.0043 0.0687 0.4008
Echinococcus multilocularis tar DNA binding protein 0.0138 0.3942 0.638
Toxoplasma gondii ABC1 family protein 0.0043 0.0687 0.4008
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0687 0.0766
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0687 0.0785
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3942 0.5991
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0687 0.0785
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1713 1
Leishmania major trypanothione reductase 0.0068 0.1525 0.8902
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1713 0.2604
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0687 0.4502
Entamoeba histolytica hypothetical protein 0.0035 0.0406 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0406 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.658 0.6429
Onchocerca volvulus 0.0284 0.8959 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1091 0.1658
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1091 0.1766
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.025 0.7774 0.7675
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0024 0 0.5
Echinococcus granulosus GPCR family 2 0.0099 0.2611 0.4226
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1091 0.1766
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0099 0.2611 0.4226
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1091 0.1091
Trichomonas vaginalis esterase, putative 0.0043 0.0687 0.0766
Brugia malayi RNA recognition motif domain containing protein 0.0138 0.3942 0.3942
Brugia malayi Pre-SET motif family protein 0.0036 0.0422 0.0422
Loa Loa (eye worm) hypothetical protein 0.0043 0.0687 0.0276
Brugia malayi MH2 domain containing protein 0.0239 0.7397 0.7397
Giardia lamblia NADH oxidase lateral transfer candidate 0.0024 0 0.5
Schistosoma mansoni hypothetical protein 0.0099 0.2611 0.3968
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.0377 0.061
Loa Loa (eye worm) glutathione reductase 0.0068 0.1525 0.1152
Brugia malayi glutathione reductase 0.0068 0.1525 0.1525
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1713 0.2773
Echinococcus multilocularis thioredoxin glutathione reductase 0.0068 0.1525 0.2468
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0099 0.2611 0.4226
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3942 0.5991
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0687 0.1044
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0406 0.0657
Loa Loa (eye worm) hypothetical protein 0.0043 0.0687 0.0276
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1091 0.1766
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1713 0.1959
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0687 0.0785
Schistosoma mansoni hypothetical protein 0.0203 0.6179 0.939
Schistosoma mansoni hypothetical protein 0.0035 0.0406 0.0617
Schistosoma mansoni hypothetical protein 0.0099 0.2611 0.3968
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0138 0.3942 0.3675
Loa Loa (eye worm) RNA binding protein 0.0138 0.3942 0.3675
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0687 0.0766
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1091 0.1766
Loa Loa (eye worm) hypothetical protein 0.0043 0.0687 0.0276
Schistosoma mansoni hypothetical protein 0.0099 0.2611 0.3968
Brugia malayi Pre-SET motif family protein 0.025 0.7774 0.7774
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0422 0.0642
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1713 1
Echinococcus granulosus tar DNA binding protein 0.0138 0.3942 0.638
Mycobacterium leprae Probable lipase LipE 0.0043 0.0687 1
Trypanosoma brucei trypanothione reductase 0.0068 0.1525 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8746 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0406 0.0657
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0687 0.0276
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0687 0.4008
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0406 0.0617
Brugia malayi Latrophilin receptor protein 2 0.0099 0.2611 0.2611
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0687 0.4502
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0422 0.0642
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0687 0.4502
Echinococcus multilocularis GPCR, family 2 0.0099 0.2611 0.4226
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0099 0.2611 0.4226
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0687 0.0766
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0687 0.1111
Trichomonas vaginalis set domain proteins, putative 0.0284 0.8959 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0687 0.0785
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1713 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0687 0.0276
Schistosoma mansoni hypothetical protein 0.0215 0.658 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0687 0.0785
Mycobacterium tuberculosis Conserved protein 0.0043 0.0687 0.0785
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1713 0.2604
Loa Loa (eye worm) thioredoxin reductase 0.0068 0.1525 0.1152
Loa Loa (eye worm) latrophilin receptor protein 2 0.0099 0.2611 0.2285
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1091 0.1658
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0422 0.2464
Loa Loa (eye worm) TAR-binding protein 0.0138 0.3942 0.3675
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0687 0.0785
Echinococcus granulosus geminin 0.0203 0.6179 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1091 0.1658
Plasmodium falciparum thioredoxin reductase 0.0068 0.1525 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0422 0.0642
Treponema pallidum NADH oxidase 0.0024 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1091 0.0698
Brugia malayi beta-lactamase 0.0043 0.0687 0.0687
Mycobacterium tuberculosis Conserved protein 0.0043 0.0687 0.0785
Loa Loa (eye worm) hypothetical protein 0.0043 0.0687 0.0276
Schistosoma mansoni hypothetical protein 0.0099 0.2611 0.3968
Leishmania major hypothetical protein, conserved 0.0043 0.0687 0.4008
Brugia malayi Thioredoxin reductase 0.0068 0.1525 0.1525
Mycobacterium ulcerans lipase LipD 0.0043 0.0687 0.4008
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1713 0.2773
Plasmodium vivax glutathione reductase, putative 0.0068 0.1525 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0687 0.0766
Loa Loa (eye worm) MH2 domain-containing protein 0.0239 0.7397 0.7282
Plasmodium vivax thioredoxin reductase, putative 0.0068 0.1525 1
Schistosoma mansoni hypothetical protein 0.0203 0.6179 0.939
Echinococcus granulosus thioredoxin glutathione reductase 0.0068 0.1525 0.2468
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0024 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0215 0.658 0.658
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0687 0.0687
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0024 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0099 0.2611 0.2611
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3942 0.5991
Brugia malayi RNA binding protein 0.0138 0.3942 0.3942
Brugia malayi beta-lactamase family protein 0.0043 0.0687 0.0687
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0687 0.0785
Brugia malayi Calcitonin receptor-like protein seb-1 0.0314 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0068 0.1525 0.1744
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3942 0.5991
Onchocerca volvulus 0.0043 0.0687 0.031
Entamoeba histolytica hypothetical protein 0.0035 0.0406 0.5
Brugia malayi hypothetical protein 0.0035 0.0406 0.0406
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0687 0.4502
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0422 0.0683
Brugia malayi TAR-binding protein 0.0138 0.3942 0.3942
Mycobacterium tuberculosis Conserved protein 0.0043 0.0687 0.0785
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0687 0.1044
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0687 0.4008
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0314 1 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0422 0.2768
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0687 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0687 0.0276
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1713 1
Loa Loa (eye worm) hypothetical protein 0.0314 1 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0687 0.1111
Echinococcus multilocularis geminin 0.0203 0.6179 1
Loa Loa (eye worm) transcription factor SMAD2 0.0239 0.7397 0.7282
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0099 0.2611 0.4226
Onchocerca volvulus 0.0043 0.0687 0.031
Onchocerca volvulus 0.0043 0.0687 0.031
Trypanosoma cruzi trypanothione reductase, putative 0.0068 0.1525 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0422 0.0683
Entamoeba histolytica hypothetical protein 0.0035 0.0406 0.5
Plasmodium falciparum glutathione reductase 0.0068 0.1525 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0422 0.0683
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3942 0.5991
Brugia malayi beta-lactamase family protein 0.0043 0.0687 0.0687

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 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) 3.9811 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) 11.2202 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) 14.7157 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) 18.526 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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