Detailed information for compound 1433527

Basic information

Technical information
  • TDR Targets ID: 1433527
  • Name: methyl 5-[(Z)-1-dimethylamino-4-ethoxy-3,4-di oxobut-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carb oxylate
  • MW: 372.372 | Formula: C19H20N2O6
  • H donors: 0 H acceptors: 4 LogP: 2.36 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C(=O)/C(=C\N(C)C)/c1onc(c1C(=O)OC)c1ccccc1
  • InChi: 1S/C19H20N2O6/c1-5-26-19(24)16(22)13(11-21(2)3)17-14(18(23)25-4)15(20-27-17)12-9-7-6-8-10-12/h6-11H,5H2,1-4H3/b13-11+
  • InChiKey: OUQPTJUZKCAVCT-ACCUITESSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 5-(1-dimethylamino-4-ethoxy-3,4-dioxobut-1-en-2-yl)-3-phenyl-1,2-oxazole-4-carboxylate
  • methyl 5-[(1Z)-1-(dimethylaminomethylene)-3-ethoxy-2,3-dioxo-propyl]-3-phenyl-isoxazole-4-carboxylate
  • methyl 5-[1-(dimethylaminomethylene)-3-ethoxy-2,3-dioxo-propyl]-3-phenyl-isoxazole-4-carboxylate
  • 5-[(1Z)-1-(dimethylaminomethylene)-3-ethoxy-2,3-dioxopropyl]-3-phenyl-4-isoxazolecarboxylic acid methyl ester
  • 5-[1-(dimethylaminomethylene)-3-ethoxy-2,3-dioxopropyl]-3-phenyl-4-isoxazolecarboxylic acid methyl ester
  • 5-[(Z)-2-dimethylamino-1-(2-ethoxy-2-keto-acetyl)vinyl]-3-phenyl-isoxazole-4-carboxylic acid methyl ester
  • 5-[2-dimethylamino-1-(2-ethoxy-2-keto-acetyl)vinyl]-3-phenyl-isoxazole-4-carboxylic acid methyl ester
  • methyl 5-(1-dimethylamino-4-ethoxy-3,4-dioxo-but-1-en-2-yl)-3-phenyl-1,2-oxazole-4-carboxylate
  • methyl 5-[(Z)-1-dimethylamino-4-ethoxy-3,4-dioxo-but-1-en-2-yl]-3-phenyl-1,2-oxazole-4-carboxylate
  • 6L-029
  • MLS000325913
  • SMR000170029
  • methyl 5-[2-(dimethylamino)-1-(2-ethoxy-2-oxoacetyl)vinyl]-3-phenyl-4-isoxazolecarboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide 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_132352 All targets in OG5_132352
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
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 multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 %
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
Loa Loa (eye worm) hypothetical protein 0.018 0.2182 0.2182
Echinococcus multilocularis musashi 0.0027 0.0179 0.0206
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0333 0.417 0.417
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0271 0.0253
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0552 0.0596
Leishmania major macrophage migration inhibitory factor-like protein 0.0781 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0781 1 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0179 0.0179
Loa Loa (eye worm) hypothetical protein 0.0034 0.0271 0.0271
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0781 1 1
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0781 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.0492 1
Echinococcus granulosus geminin 0.0167 0.2011 0.2311
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0838 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0552 0.0635
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0473 0.0473
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0838 0.0671
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0179 0.0119
Loa Loa (eye worm) hypothetical protein 0.0023 0.0137 0.0137
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0838 0.0782
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0781 1 1
Brugia malayi Muscleblind-like protein 0.018 0.2182 0.2168
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0838 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0035 0.0035
Echinococcus multilocularis geminin 0.0167 0.2011 0.2311
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.006 0.028
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0137 0.0991
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0137 0.0119
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0552 0.0596
Loa Loa (eye worm) hypothetical protein 0.0017 0.006 0.006
Giardia lamblia Macrophage migration inhibitory factor 0.0781 1 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.2182 0.2508
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0137 0.0991
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0018 0.0018
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0137 0.2017
Loa Loa (eye worm) hypothetical protein 0.018 0.2182 0.2182
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0179 0.0119
Onchocerca volvulus Huntingtin homolog 0.0121 0.1407 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0137 0.0991
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0035 0.0041
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0552 0.0635
Echinococcus granulosus lamin 0.0027 0.0179 0.0206
Echinococcus multilocularis microtubule associated protein 2 0.0681 0.8702 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.0492 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0049 0.0471 0.0297
Echinococcus granulosus microtubule associated protein 2 0.0681 0.8702 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0035 0.0041
Brugia malayi intermediate filament protein 0.0027 0.0179 0.0161
Loa Loa (eye worm) hypothetical protein 0.0023 0.0137 0.0137
Echinococcus multilocularis lamin 0.0027 0.0179 0.0206
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0137 0.0991
Echinococcus granulosus muscleblind protein 0.018 0.2182 0.2508
Schistosoma mansoni hypothetical protein 0.0034 0.0271 0.0271
Loa Loa (eye worm) hypothetical protein 0.0121 0.1407 0.1407
Echinococcus multilocularis lamin dm0 0.0027 0.0179 0.0206
Schistosoma mansoni lamin 0.0027 0.0179 0.0166
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0838 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0049 0.0471 0.0413
Schistosoma mansoni lamin 0.0027 0.0179 0.0166
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0473 0.0456
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0552 0.0635
Echinococcus multilocularis muscleblind protein 0.018 0.2182 0.2508
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0137 0.0119
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0167 0.2002 0.2269
Echinococcus multilocularis GPCR, family 2 0.0016 0.0035 0.0041
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0137 0.0991
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0137 0.0119
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0781 1 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0077 0.0838 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0179 0.0166
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.0838 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0137 0.0991
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0838 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0167 0.2002 0.2301
Echinococcus granulosus GPCR family 2 0.0016 0.0035 0.0041
Loa Loa (eye worm) hypothetical protein 0.0023 0.0137 0.0137
Brugia malayi Probable ClpP-like protease 0.0077 0.0838 0.0821
Echinococcus granulosus histone acetyltransferase KAT2B 0.0162 0.1941 0.2231
Echinococcus granulosus lamin dm0 0.0027 0.0179 0.0206
Onchocerca volvulus 0.0027 0.0179 0.033
Schistosoma mansoni hypothetical protein 0.0167 0.2011 0.2279
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0179 0.0179
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.0492 0.5056
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.0838 0.0926
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0049 0.0471 0.0297
Loa Loa (eye worm) hypothetical protein 0.0121 0.1407 0.1407
Plasmodium falciparum histone acetyltransferase GCN5 0.0045 0.0418 0.0359
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.0492 0.0565
Loa Loa (eye worm) hypothetical protein 0.0027 0.0179 0.0179
Onchocerca volvulus 0.0027 0.0179 0.033
Schistosoma mansoni hypothetical protein 0.0167 0.2011 0.2279
Loa Loa (eye worm) hypothetical protein 0.0077 0.0838 0.0838
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.0838 0.0782
Mycobacterium ulcerans hypothetical protein 0.0023 0.0137 0.0991
Schistosoma mansoni microtubule-associated protein tau 0.0681 0.8702 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0137 0.0991
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.0492 0.0565
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.0838 0.0963
Loa Loa (eye worm) hypothetical protein 0.0017 0.006 0.006
Brugia malayi acetyltransferase, GNAT family protein 0.0167 0.2002 0.1987
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0333 0.417 0.417
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0137 0.2017
Loa Loa (eye worm) acetyltransferase 0.0167 0.2002 0.2002
Loa Loa (eye worm) hypothetical protein 0.0026 0.0173 0.0173
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0035 0.0041
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0781 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.006 0.006
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0552 0.0596
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.0838 0.0963
Onchocerca volvulus Huntingtin homolog 0.0121 0.1407 1
Echinococcus granulosus intermediate filament protein 0.0027 0.0179 0.0206
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0838 0.0671
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0552 0.0552
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0035 0.0017
Loa Loa (eye worm) hypothetical protein 0.0017 0.006 0.006
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0473 0.0456
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0027 0.0179 0.0593
Loa Loa (eye worm) hypothetical protein 0.0017 0.006 0.006
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0179 0.0161
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0552 0.0535
Loa Loa (eye worm) hypothetical protein 0.0049 0.0473 0.0473
Brugia malayi hypothetical protein 0.0121 0.1407 0.1391
Entamoeba histolytica acetyltransferase, GNAT family 0.0045 0.0418 0.0284
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0552 0.0635
Echinococcus granulosus histone acetyltransferase KAT2B 0.0049 0.0471 0.0541
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0035 0.0017
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.0838 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0035 0.0041
Leishmania major macrophage migration inhibitory factor-like protein 0.0781 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0035 0.0035
Plasmodium falciparum macrophage migration inhibitory factor 0.0781 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 5.0119 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 25.1189 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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