Detailed information for compound 1453772

Basic information

Technical information
  • TDR Targets ID: 1453772
  • Name: 2-[[3-(2-fluorophenyl)-4-oxo-[1]benzoxolo[3,2 -d]pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl )acetamide
  • MW: 459.492 | Formula: C25H18FN3O3S
  • H donors: 1 H acceptors: 2 LogP: 5.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1C)CSc1nc2c(c(=O)n1c1ccccc1F)oc1c2cccc1
  • InChi: 1S/C25H18FN3O3S/c1-15-8-2-5-11-18(15)27-21(30)14-33-25-28-22-16-9-3-7-13-20(16)32-23(22)24(31)29(25)19-12-6-4-10-17(19)26/h2-13H,14H2,1H3,(H,27,30)
  • InChiKey: YMEJPBBMCUBCOD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-(2-fluorophenyl)-4-oxo-benzofurano[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
  • 2-[[3-(2-fluorophenyl)-4-oxo-2-benzofurano[3,2-d]pyrimidinyl]thio]-N-(2-methylphenyl)acetamide
  • 2-[[3-(2-fluorophenyl)-4-keto-benzofurano[3,2-d]pyrimidin-2-yl]thio]-N-(2-methylphenyl)acetamide
  • 2-[[3-(2-fluorophenyl)-4-oxo-[1]benzoxolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)ethanamide
  • NCGC00112640-01
  • C764-0053

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
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
Echinococcus multilocularis GPCR, family 2 0.0047 0.2263 0.2428
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.0729 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.2263 0.2263
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.9323 1
Brugia malayi PHD-finger family protein 0.0029 0.1158 0.1158
Loa Loa (eye worm) hypothetical protein 0.0102 0.5578 0.5578
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0729 0.0781
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0144 0.0167
Trypanosoma brucei ISWI complex protein 0.0018 0.0482 0.3752
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0144 0.0154
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0144 0.0144
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0144 0.0144
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0991 0.1063
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0144 0.0144
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0144 0.0167
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.0729 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.9323 1
Schistosoma mansoni hypothetical protein 0.0047 0.2263 0.2428
Loa Loa (eye worm) hypothetical protein 0.0012 0.0144 0.0144
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0144 0.0144
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0334 0.0358
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0729 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.0729 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0022 0.0729 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.1932 0.2072
Schistosoma mansoni hypothetical protein 0.0102 0.5578 0.5984
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0729 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0144 0.0167
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.015 0.8435 0.8435
Echinococcus multilocularis methyl CpG binding domain protein 2 0.002 0.0605 0.0649
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0144 0.0167
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0144 0.0144
Schistosoma mansoni hypothetical protein 0.0047 0.2263 0.2428
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0144 0.0154
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0729 0.0729
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.8586 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0144 0.0144
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.0729 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0144 0.0144
Brugia malayi MH2 domain containing protein 0.0144 0.8112 0.8112
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0144 0.0167
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0334 0.0334
Loa Loa (eye worm) hypothetical protein 0.0012 0.0144 0.0144
Loa Loa (eye worm) hypothetical protein 0.005 0.2404 0.2404
Loa Loa (eye worm) hypothetical protein 0.0082 0.4377 0.4377
Trypanosoma cruzi ISWI complex protein 0.0018 0.0482 0.3752
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0144 0.0144
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0648 0.0648
Brugia malayi ecdysteroid receptor 0.0012 0.0144 0.0144
Schistosoma mansoni hypothetical protein 0.0018 0.0482 0.0517
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.5578 0.5578
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0991 0.1063
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0334 0.0358
Brugia malayi Bromodomain containing protein 0.0045 0.2098 0.2098
Echinococcus granulosus zinc finger protein 0.0023 0.0783 0.0912
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0144 0.0154
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0144 0.0154
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0144 0.0154
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0144 0.0144
Schistosoma mansoni hypothetical protein 0.0047 0.2263 0.2428
Schistosoma mansoni thyroid hormone receptor 0.0164 0.9323 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0069 0.3602 0.4196
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0144 0.0154
Brugia malayi Bromodomain containing protein 0.0087 0.4678 0.4678
Loa Loa (eye worm) hypothetical protein 0.015 0.8435 0.8435
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0144 0.0144
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0729 0.0849
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0857 0.0857
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0144 0.0154
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0334 0.0389
Schistosoma mansoni ap endonuclease 0.0022 0.0729 0.0781
Loa Loa (eye worm) hypothetical protein 0.0012 0.0144 0.0144
Schistosoma mansoni zinc finger protein 0.0023 0.0783 0.0839
Schistosoma mansoni hypothetical protein 0.0047 0.2263 0.2428
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.8112 0.8112
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0144 0.0144
Echinococcus multilocularis zinc finger protein 0.0023 0.0783 0.0839
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0144 0.0144
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0144 0.0144
Loa Loa (eye worm) hypothetical protein 0.002 0.0605 0.0605
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.0729 1
Loa Loa (eye worm) hypothetical protein 0.0175 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0144 0.0154
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0144 0.0144
Schistosoma mansoni ap endonuclease 0.0022 0.0729 0.0781
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.8586 0.921
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0334 0.0358
Loa Loa (eye worm) hypothetical protein 0.0047 0.227 0.227
Loa Loa (eye worm) hypothetical protein 0.0012 0.0144 0.0144
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0144 0.0144
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0069 0.3602 0.3864
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0144 0.0144
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0144 0.0154
Schistosoma mansoni coup transcription factor 0.0012 0.0144 0.0154
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0144 0.0154
Schistosoma mansoni hypothetical protein 0.0024 0.0857 0.0919
Leishmania major hypothetical protein, conserved 0.0018 0.0482 0.3752
Schistosoma mansoni zinc finger protein 0.0018 0.0482 0.0517
Brugia malayi nuclear receptor NHR-88 0.0012 0.0144 0.0144
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0144 0.0154
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0144 0.0144
Loa Loa (eye worm) hypothetical protein 0.0012 0.0144 0.0144
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0334 0.0358
Brugia malayi Latrophilin receptor protein 2 0.0047 0.2263 0.2263
Loa Loa (eye worm) hypothetical protein 0.0012 0.0144 0.0144
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.2263 0.2636
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.002 0.0605 0.0649
Loa Loa (eye worm) pigment dispersing factor receptor c 0.015 0.8435 0.8435
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0175 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.2263 0.2428
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0605 0.0649
Schistosoma mansoni hypothetical protein 0.0152 0.8586 0.921
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0334 0.0358
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.2263 0.2263
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.002 0.0605 0.0649
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0144 0.0144
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.2263 0.2636
Trypanosoma cruzi ISWI complex protein 0.0018 0.0482 0.3752
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0144 0.0154
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0144 0.0154
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0144 0.0167
Loa Loa (eye worm) hypothetical protein 0.0045 0.2103 0.2103
Brugia malayi isocitrate dehydrogenase 0.0015 0.0334 0.0334
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0334 0.0358
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.0729 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0144 0.0154
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0729 0.5
Brugia malayi steroid hormone receptor 0.0012 0.0144 0.0144
Schistosoma mansoni bromodomain containing protein 0.0074 0.3854 0.4134
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0144 0.0144
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0144 0.0167
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0144 0.0144
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.2263 0.2428
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0144 0.0154
Brugia malayi Calcitonin receptor-like protein seb-1 0.015 0.8435 0.8435
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0144 0.0144
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0991 0.1154
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.0729 1
Brugia malayi nuclear hormone receptor 0.0012 0.0144 0.0144
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0144 0.0154
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0144 0.0167
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0144 0.0154
Loa Loa (eye worm) hypothetical protein 0.0012 0.0144 0.0144
Loa Loa (eye worm) hypothetical protein 0.0047 0.2263 0.2263
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0144 0.0144
Echinococcus granulosus GPCR family 2 0.0047 0.2263 0.2636
Toxoplasma gondii exonuclease III APE 0.0022 0.0729 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0144 0.0144
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.1932 0.225
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0605 0.0649
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.8112 0.8112
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0729 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.002 0.0605 0.0705
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0144 0.0167
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.0729 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0144 0.0144
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0729 0.0729
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0144 0.0154
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0144 0.0144
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0334 0.0334
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.002 0.0605 0.0649
Echinococcus granulosus histone lysine methyltransferase setb 0.002 0.0605 0.0705
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.0729 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 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) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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