Detailed information for compound 1331123

Basic information

Technical information
  • TDR Targets ID: 1331123
  • Name: ethyl (E)-4-[2,5-dihydropyrrol-1-ylsulfonyl-[ (2-methylpropan-2-yl)oxycarbonyl]amino]but-2- enoate
  • MW: 360.426 | Formula: C15H24N2O6S
  • H donors: 0 H acceptors: 4 LogP: 1.33 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)/C=C/CN(S(=O)(=O)N1CC=CC1)C(=O)OC(C)(C)C
  • InChi: 1S/C15H24N2O6S/c1-5-22-13(18)9-8-12-17(14(19)23-15(2,3)4)24(20,21)16-10-6-7-11-16/h6-9H,5,10-12H2,1-4H3/b9-8+
  • InChiKey: DCYYBHPSZRLMCJ-CMDGGOBGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl (E)-4-(tert-butoxycarbonyl-(2,5-dihydropyrrol-1-ylsulfonyl)amino)but-2-enoate
  • (E)-4-[(tert-butoxy-oxomethyl)-(2,5-dihydropyrrol-1-ylsulfonyl)amino]but-2-enoic acid ethyl ester
  • (E)-4-(tert-butoxycarbonyl-(3-pyrrolin-1-ylsulfonyl)amino)but-2-enoic acid ethyl ester
  • MLS000518760
  • SMR000465209
  • KUC101207N

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax pyruvate kinase 2, putative 0.0017 0.0315 0.3057
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.001 0.0005 0.0006
Schistosoma mansoni pyruvate kinase 0.0033 0.1031 0.3321
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0439 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0876 0.1003
Plasmodium vivax hypothetical protein, conserved 0.001 0.0006 0.0054
Loa Loa (eye worm) hypothetical protein 0.0052 0.1895 0.217
Echinococcus granulosus peregrin 0.003 0.0922 0.2294
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0439 0.6551
Echinococcus multilocularis lysine specific demethylase 5A 0.0037 0.1208 0.3006
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0922 0.1056
Trypanosoma brucei pyruvate kinase 1, putative 0.0033 0.1031 1
Plasmodium falciparum phd finger protein, putative 0.003 0.0922 0.8946
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0439 0.4124
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0922 0.8946
Loa Loa (eye worm) hypothetical protein 0.001 0.0023 0.0027
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0281 0.0321
Chlamydia trachomatis pyruvate kinase 0.0033 0.1031 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0922 0.1056
Brugia malayi jmjC domain containing protein 0.0099 0.402 0.4603
Brugia malayi AF-10 protein 0.001 0.0006 0.0006
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.001 0.0023 0.0058
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.1031 0.0169
Echinococcus multilocularis GPCR, family 2 0.0016 0.0281 0.0698
Schistosoma mansoni DNA helicase recq1 0.001 0.0023 0.0075
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0439 0.5
Brugia malayi Bloom's syndrome protein homolog 0.0025 0.0682 0.078
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0023 0.0226
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0439 0.0502
Echinococcus multilocularis pyruvate kinase 0.0033 0.1031 0.2564
Brugia malayi Pyruvate kinase, M2 isozyme 0.0033 0.1031 0.118
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.1208 0.3894
Loa Loa (eye worm) hypothetical protein 0.0033 0.1031 0.118
Loa Loa (eye worm) hypothetical protein 0.0125 0.5204 0.5959
Loa Loa (eye worm) pyruvate kinase 0.0033 0.1031 0.118
Giardia lamblia PHD finger protein 15 0.003 0.0922 0.8921
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.1208 0.3006
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0281 0.0698
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.1031 0.0169
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.001 0.0023 0.0058
Mycobacterium leprae Probable pyruvate kinase PykA 0.0033 0.1031 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0099 0.402 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0439 0.4257
Trichomonas vaginalis set domain proteins, putative 0.0232 1 1
Plasmodium falciparum pyruvate kinase 2 0.0017 0.0315 0.3057
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0159 0.1547
Echinococcus granulosus ATP dependent DNA helicase Q1 0.001 0.0023 0.0058
Plasmodium vivax SET domain protein, putative 0.0029 0.0876 0.85
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0922 0.8946
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0054 0.0062
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.1031 1
Schistosoma mansoni hypothetical protein 0.0016 0.0281 0.0904
Schistosoma mansoni ap endonuclease 0.002 0.0439 0.1414
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1836 0.2103
Trichomonas vaginalis pyruvate kinase, putative 0.0033 0.1031 0.0885
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0023 0.0226
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0033 0.1031 1
Schistosoma mansoni hypothetical protein 0.003 0.0922 0.2971
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0439 0.0284
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0281 0.0321
Echinococcus granulosus pyruvate kinase 0.0017 0.0315 0.0784
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0017 0.0319 0.3091
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0922 0.2294
Leishmania major pyruvate kinase 0.0033 0.1031 1
Schistosoma mansoni pyruvate kinase 0.0017 0.0315 0.1016
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.1208 0.3894
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1836 0.2103
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1116 0.1278
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0023 0.0027
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.8733 1
Schistosoma mansoni hypothetical protein 0.0035 0.1116 0.3597
Echinococcus multilocularis pyruvate kinase 0.0017 0.0315 0.0784
Toxoplasma gondii PHD-finger domain-containing protein 0.001 0.0006 0.0054
Echinococcus multilocularis pyruvate kinase 0.0017 0.0315 0.0784
Schistosoma mansoni ap endonuclease 0.002 0.0439 0.1414
Loa Loa (eye worm) pyruvate kinase 0.0033 0.1031 0.118
Echinococcus multilocularis bloom syndrome protein 0.0025 0.0682 0.1696
Trypanosoma cruzi pyruvate kinase 2, putative 0.0033 0.1031 1
Echinococcus granulosus jumonji domain containing protein 0.0042 0.1455 0.362
Echinococcus multilocularis pyruvate kinase 0.0033 0.1031 0.2564
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0828 0.2059
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0876 0.2823
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0439 0.1092
Brugia malayi jmjC domain containing protein 0.0037 0.1208 0.1384
Echinococcus multilocularis pyruvate kinase 0.0026 0.0721 0.1794
Loa Loa (eye worm) hypothetical protein 0.0016 0.0281 0.0321
Loa Loa (eye worm) pyruvate kinase-PB 0.0023 0.0586 0.0671
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0281 0.0698
Loa Loa (eye worm) hypothetical protein 0.0035 0.1116 0.1278
Schistosoma mansoni DNA helicase recq5 0.001 0.0023 0.0075
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.1455 0.362
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.001 0.0006 0.0054
Onchocerca volvulus Alhambra homolog 0.003 0.0922 0.005
Plasmodium vivax hypothetical protein, conserved 0.003 0.0922 0.8946
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0023 0.0027
Schistosoma mansoni jumonji domain containing protein 0.0079 0.3103 1
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.001 0.0006 0.0054
Echinococcus granulosus pyruvate kinase 0.0017 0.0315 0.0784
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0159 0.1547
Toxoplasma gondii pyruvate kinase PyK1 0.0033 0.1031 1
Trichomonas vaginalis DNA helicase recq, putative 0.0025 0.0682 0.0531
Echinococcus granulosus GPCR family 2 0.0016 0.0281 0.0698
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0876 0.2823
Mycobacterium ulcerans pyruvate kinase 0.0033 0.1031 1
Loa Loa (eye worm) RecQ helicase 0.0025 0.0682 0.078
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0099 0.402 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0876 0.2823
Echinococcus granulosus pyruvate kinase 0.0033 0.1031 0.2564
Brugia malayi Pre-SET motif family protein 0.0204 0.8733 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.1836 0.2103
Plasmodium vivax pyruvate kinase, putative 0.0033 0.1031 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0876 0.2823
Trichomonas vaginalis pyruvate kinase, putative 0.0033 0.1031 0.0885
Schistosoma mansoni hypothetical protein 0.0016 0.0281 0.0904
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.001 0.0006 0.0054
Echinococcus multilocularis pyruvate kinase 0.0017 0.0315 0.0784
Trichomonas vaginalis DNA helicase recq1, putative 0.0025 0.0682 0.0531
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0439 0.4257
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0439 0.1092
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0022 0.0545 0.5292
Echinococcus granulosus bloom syndrome protein 0.0025 0.0682 0.1696
Brugia malayi Pyruvate kinase, muscle isozyme 0.0033 0.1031 0.118
Echinococcus granulosus pyruvate kinase 0.0017 0.0315 0.0784
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0439 0.4257
Toxoplasma gondii exonuclease III APE 0.002 0.0439 0.4257
Echinococcus granulosus ATP dependent DNA helicase Q5 0.001 0.0023 0.0058
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.001 0.0006 0.0054
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0876 0.218
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0876 0.218
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0439 0.4257
Plasmodium falciparum pyruvate kinase 0.0033 0.1031 1
Echinococcus multilocularis peregrin 0.003 0.0922 0.2294
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0281 0.0321
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0017 0.031 0.3004
Leishmania major pyruvate kinase 0.0033 0.1031 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0439 0.4257
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0439 0.4257
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0876 0.218
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1836 0.2103
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0922 0.2294
Brugia malayi Pre-SET motif family protein 0.0029 0.0876 0.1003
Schistosoma mansoni hypothetical protein 0.0016 0.0281 0.0904
Echinococcus granulosus pyruvate kinase 0.0033 0.1031 0.2564
Loa Loa (eye worm) hypothetical protein 0.001 0.0006 0.0006
Brugia malayi PHD-finger family protein 0.003 0.0922 0.1056
Schistosoma mansoni hypothetical protein 0.001 0.0006 0.0018
Giardia lamblia Pyruvate kinase 0.0033 0.1031 1
Loa Loa (eye worm) pyruvate kinase 0.0033 0.1031 0.118
Schistosoma mansoni blooms syndrome DNA helicase 0.002 0.0446 0.1436
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0281 0.0698
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0023 0.0027
Toxoplasma gondii pyruvate kinase PyKII 0.0017 0.0315 0.3057
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0011 0.0054 0.0174
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0876 0.85
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.001 0.0023 0.0226
Onchocerca volvulus Pyruvate kinase homolog 0.0033 0.1031 0.0169
Loa Loa (eye worm) jmjC domain-containing protein 0.0062 0.2372 0.2716
Brugia malayi PHD-finger family protein 0.001 0.0006 0.0006
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0159 0.1547
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0439 0.0502
Schistosoma mansoni pyruvate kinase 0.0033 0.1031 0.3321
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.1208 0.1384
Schistosoma mansoni hypothetical protein 0.0016 0.0281 0.0904
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0439 0.0284
Brugia malayi Bromodomain containing protein 0.003 0.0922 0.1056
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0281 0.0698
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0922 0.2971
Giardia lamblia Pyruvate kinase 0.0017 0.0315 0.2897
Loa Loa (eye worm) hypothetical protein 0.0023 0.0586 0.0671
Entamoeba histolytica pyruvate kinase, putative 0.0023 0.0586 1
Trypanosoma brucei pyruvate kinase 1 0.0033 0.1031 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 54.699 uM PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442] ChEMBL. No reference
EC50 (functional) > 54.699 uM PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681] ChEMBL. No reference
EC50 (functional) > 55.935 uM PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay to identify fluorescent artifacts and/or optically active compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681] ChEMBL. No reference
IC50 (functional) > 89.197 uM PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE): fluorescence-based cell-based high throughput dose response LDH release assay to identify compounds that are cytotoxic to HEK cells or compromise cell membrane permeability. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681] ChEMBL. No reference
Potency (functional) 11.6891 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) 13.1154 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) 35.4813 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) 79.4328 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 (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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