Detailed information for compound 1301790

Basic information

Technical information
  • TDR Targets ID: 1301790
  • Name: [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)et hyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoa te
  • MW: 402.348 | Formula: C20H16F2N2O5
  • H donors: 1 H acceptors: 3 LogP: 3.19 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Nc2ccccc2N(C1)C(=O)COC(=O)/C=C/c1ccc(cc1)OC(F)F
  • InChi: 1S/C20H16F2N2O5/c21-20(22)29-14-8-5-13(6-9-14)7-10-19(27)28-12-18(26)24-11-17(25)23-15-3-1-2-4-16(15)24/h1-10,20H,11-12H2,(H,23,25)/b10-7+
  • InChiKey: JLFKDXIVUGHXHB-JXMROGBWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
  • 3-[4-(difluoromethoxy)phenyl]prop-2-enoic acid [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] ester
  • (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoic acid [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] ester
  • (E)-3-[4-(difluoromethoxy)phenyl]acrylic acid [2-keto-2-(3-keto-2,4-dihydroquinoxalin-1-yl)ethyl] ester
  • 3-[4-(difluoromethoxy)phenyl]acrylic acid [2-keto-2-(3-keto-2,4-dihydroquinoxalin-1-yl)ethyl] ester
  • T0520-8004
  • MLS000374839
  • SMR000254193
  • ZINC03336607

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0035 0.003 0.0026
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0113 0.036 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0142 0.0233
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.1313 0.545 0.5443
Loa Loa (eye worm) hypothetical protein 0.009 0.0262 0.0247
Schistosoma mansoni smad1 5 8 and 0.0163 0.0571 0.1021
Schistosoma mansoni hypothetical protein 0.0361 0.1411 0.2568
Giardia lamblia Replication factor C, subunit 1 0.0032 0.0015 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0073 0.0189 0.0174
Loa Loa (eye worm) hypothetical protein 0.0073 0.0189 0.0174
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.0226 0.6272
Brugia malayi MH1 domain containing protein 0.009 0.0262 0.0247
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0142 0.394
Echinococcus granulosus Smad4 0.0163 0.0571 0.1021
Leishmania major hypothetical protein, conserved 0.0078 0.0212 0.3211
Schistosoma mansoni tar DNA-binding protein 0.1313 0.545 1
Brugia malayi hypothetical protein 0.0078 0.0212 0.0197
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.0107 0.4744
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0032 0.0015 0.0429
Schistosoma mansoni hypothetical protein 0.0361 0.1411 0.2568
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0113 0.036 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0142 0.0194
Echinococcus multilocularis replication factor c subunit 1 0.0032 0.0015 0.00000034989
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0113 0.036 0.0635
Brugia malayi MH1 domain containing protein 0.0163 0.0571 0.0556
Brugia malayi Calcitonin receptor-like protein seb-1 0.114 0.4717 0.4709
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0226 0.6272
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.0226 0.0387
Loa Loa (eye worm) hypothetical protein 0.0152 0.0528 0.0513
Loa Loa (eye worm) hypothetical protein 0.0387 0.1522 0.1509
Schistosoma mansoni Smad4 0.0073 0.0189 0.032
Brugia malayi Latrophilin receptor protein 2 0.0361 0.1411 0.1398
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0113 0.036 1
Loa Loa (eye worm) TAR-binding protein 0.1313 0.545 0.5443
Loa Loa (eye worm) MH2 domain-containing protein 0.0163 0.0571 0.0556
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0361 0.1411 0.2141
Loa Loa (eye worm) latrophilin receptor protein 2 0.0361 0.1411 0.1398
Loa Loa (eye worm) MH2 domain-containing protein 0.0073 0.0189 0.0174
Loa Loa (eye worm) isocitrate dehydrogenase 0.0113 0.036 0.0345
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0032 0.0015 1
Echinococcus granulosus replication factor c subunit 1 0.0032 0.0015 0.00000041981
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0361 0.1411 0.2568
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0113 0.036 0.0529
Brugia malayi mothers against decapentaplegic homolog 3 0.0073 0.0189 0.0174
Brugia malayi latrophilin 2 splice variant baaae 0.078 0.3187 0.3177
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0361 0.1411 0.1398
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0113 0.036 1
Brugia malayi RNA binding protein 0.1313 0.545 0.5443
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0078 0.0114
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0078 0.0095
Brugia malayi RNA recognition motif domain containing protein 0.1313 0.545 0.5443
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0035 0.003 0.0022
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0113 0.036 0.0529
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0113 0.036 0.0529
Brugia malayi hypothetical protein 0.0124 0.0407 0.0393
Trichomonas vaginalis replication factor C large subunit, putative 0.0032 0.0015 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0163 0.0571 0.1021
Schistosoma mansoni smad1 5 8 and 0.0163 0.0571 0.1021
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0078 0.0114
Onchocerca volvulus 0.0152 0.0528 0.34
Echinococcus multilocularis smad 0.0163 0.0571 0.0851
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0032 0.0015 1
Echinococcus multilocularis mothers against decapentaplegic 2 0.0073 0.0189 0.0267
Loa Loa (eye worm) hypothetical protein 0.0081 0.0226 0.0211
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0078 0.0095
Schistosoma mansoni tar DNA-binding protein 0.1313 0.545 1
Loa Loa (eye worm) hypothetical protein 0.0361 0.1411 0.1398
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0226 0.6272
Echinococcus multilocularis Smad4 0.0163 0.0571 0.0851
Brugia malayi hypothetical protein 0.0152 0.0528 0.0513
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0226 0.6272
Brugia malayi N-terminal motif family protein 0.0387 0.1522 0.1509
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0113 0.036 1
Onchocerca volvulus Huntingtin homolog 0.0124 0.0407 0.2601
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0113 0.036 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0078 0.0062
Schistosoma mansoni Smad4 0.0073 0.0189 0.032
Echinococcus multilocularis GPCR, family 2 0.0361 0.1411 0.2141
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.0226 0.0323
Brugia malayi MH2 domain containing protein 0.0073 0.0189 0.0174
Schistosoma mansoni smad1 5 8 and 0.0163 0.0571 0.1021
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0113 0.036 1
Echinococcus granulosus smad 0.0163 0.0571 0.1021
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0073 0.0189 0.1154
Schistosoma mansoni tar DNA-binding protein 0.1313 0.545 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0142 0.0233
Echinococcus granulosus TGF beta signal transducer SmadC 0.0163 0.0571 0.1021
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.0212 0.5702
Brugia malayi hypothetical protein 0.005 0.0095 0.0079
Brugia malayi MH1 domain containing protein 0.009 0.0262 0.0247
Brugia malayi MH1 domain containing protein 0.0163 0.0571 0.0556
Plasmodium vivax ataxin-2 like protein, putative 0.0078 0.0212 0.5886
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1569 0.6537 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0142 0.0233
Echinococcus granulosus mothers against decapentaplegic 6 0.0073 0.0189 0.032
Loa Loa (eye worm) transcription factor SMAD2 0.2386 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0078 0.0212 0.5886
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0226 1
Loa Loa (eye worm) hypothetical protein 0.114 0.4717 0.4709
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0226 1
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.0107 0.0169
Loa Loa (eye worm) MH1 domain-containing protein 0.0163 0.0571 0.0556
Echinococcus multilocularis mothers against decapentaplegic 6 0.0073 0.0189 0.0267
Toxoplasma gondii isocitrate dehydrogenase 0.0113 0.036 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0032 0.0015 1
Brugia malayi MH2 domain containing protein 0.0163 0.0571 0.0556
Schistosoma mansoni smad 0.0073 0.0189 0.032
Schistosoma mansoni tar DNA-binding protein 0.1313 0.545 1
Echinococcus multilocularis tar DNA binding protein 0.1313 0.545 0.8335
Schistosoma mansoni hypothetical protein 0.0361 0.1411 0.2568
Toxoplasma gondii isocitrate dehydrogenase 0.0113 0.036 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0361 0.1411 0.2568
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0387 0.1522 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 0.0226 1
Schistosoma mansoni tar DNA-binding protein 0.1313 0.545 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0078 0.0114
Echinococcus granulosus mothers against decapentaplegic 5 0.0163 0.0571 0.1021
Loa Loa (eye worm) Smad1 0.0163 0.0571 0.0556
Treponema pallidum DNA ligase (lig) 0.0032 0.0015 0.0685
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0078 0.0062
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0032 0.0015 0.0685
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0226 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0142 0.1373
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.0226 1
Loa Loa (eye worm) hypothetical protein 0.078 0.3187 0.3177
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0142 0.6009
Schistosoma mansoni hypothetical protein 0.078 0.3187 0.5836
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.0107 0.0141
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0113 0.036 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.0226 0.0387
Loa Loa (eye worm) nuclear factor I 0.009 0.0262 0.0247
Loa Loa (eye worm) MH2 domain-containing protein 0.2386 1 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0163 0.0571 0.0851
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.0212 0.5886
Brugia malayi isocitrate dehydrogenase 0.0113 0.036 0.0345
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0113 0.036 0.0635
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0226 1
Plasmodium falciparum replication factor C subunit 1, putative 0.0032 0.0015 0.043
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.114 0.4717 0.4709
Brugia malayi MH2 domain containing protein 0.0163 0.0571 0.0556
Echinococcus multilocularis isocitrate dehydrogenase 0.0113 0.036 0.0529
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0142 0.6009
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0078 0.0114
Loa Loa (eye worm) hypothetical protein 0.0124 0.0407 0.0393
Loa Loa (eye worm) pigment dispersing factor receptor c 0.114 0.4717 0.4709
Brugia malayi TAR-binding protein 0.1313 0.545 0.5443
Schistosoma mansoni Smad4 0.0163 0.0571 0.1021
Onchocerca volvulus Huntingtin homolog 0.0124 0.0407 0.2601
Toxoplasma gondii ATPase, AAA family protein 0.0032 0.0015 0.043
Echinococcus granulosus mothers against decapentaplegic 2 0.0073 0.0189 0.032
Schistosoma mansoni hypothetical protein 0.0361 0.1411 0.2568
Loa Loa (eye worm) hypothetical protein 0.0124 0.0407 0.0393
Trypanosoma brucei PAB1-binding protein , putative 0.0078 0.0212 0.5702
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0226 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0212 0.0197
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.0212 0.5886
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0163 0.0571 0.0851
Brugia malayi Isocitrate dehydrogenase 0.0113 0.036 0.0345
Schistosoma mansoni smad 0.0163 0.0571 0.1021
Echinococcus granulosus tar DNA binding protein 0.1313 0.545 1
Plasmodium vivax replication factor C subunit 1, putative 0.0032 0.0015 0.043
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.0212 0.5702
Loa Loa (eye worm) RNA binding protein 0.1313 0.545 0.5443
Schistosoma mansoni hypothetical protein 0.0035 0.003 0.0026
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0361 0.1411 0.2141
Brugia malayi Probable ClpP-like protease 0.0081 0.0226 0.0211
Brugia malayi Smad1 0.0163 0.0571 0.0556
Echinococcus granulosus GPCR family 2 0.0361 0.1411 0.2568
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0113 0.036 0.0529
Schistosoma mansoni chromosome transmission fidelity factor 0.0032 0.0015 0.00000041981
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0142 0.6009
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0078 0.0114

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0891 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) 0.631 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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) 18.3564 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 32.6427 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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