Detailed information for compound 1456156

Basic information

Technical information
  • TDR Targets ID: 1456156
  • Name: 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)- 2-oxoethoxy]benzonitrile
  • MW: 335.357 | Formula: C19H17N3O3
  • H donors: 1 H acceptors: 3 LogP: 2.27 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccccc1OCC(=O)N1c2ccccc2NC(=O)C1(C)C
  • InChi: 1S/C19H17N3O3/c1-19(2)18(24)21-14-8-4-5-9-15(14)22(19)17(23)12-25-16-10-6-3-7-13(16)11-20/h3-10H,12H2,1-2H3,(H,21,24)
  • InChiKey: TYKLWIXRVGFOMD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxo-ethoxy]benzonitrile
  • 2-[2-keto-2-(3-keto-2,2-dimethyl-4H-quinoxalin-1-yl)ethoxy]benzonitrile
  • ZINC02655832

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens CTD (carboxy-terminal domain, RNA polymerase II, polypeptide A) small phosphatase 1 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Entamoeba histolytica NLI interacting factor-like phosphatase domain-containing protein Get druggable targets OG5_127075 All targets in OG5_127075
Toxoplasma gondii Dullard family phosphatase domain-containing protein Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium yoelii NLI interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Theileria parva nuclear LIM interactor-interacting factor 1, putative Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma mansoni hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania donovani dullard-like phosphatase domain containing protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Plasmodium berghei NLI interacting factor-like phosphatase Get druggable targets OG5_127075 All targets in OG5_127075
Brugia malayi Carboxy-terminal domain RNA polymerase II polypeptide A smallphosphatase 1 Get druggable targets OG5_127075 All targets in OG5_127075
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium knowlesi NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma japonicum CTD small phosphatase-like protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis dullard protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Candida albicans Plasma membrane Sodium Response 1 Get druggable targets OG5_127075 All targets in OG5_127075
Neospora caninum hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
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 CTD small phosphatase protein like Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma japonicum ko:K01090 protein phosphatase [EC3.1.3.16], putative Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Candida albicans Plasma membrane Sodium Response 1 Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Giardia lamblia Nuclear LIM interactor-interacting factor 1 Get druggable targets OG5_127075 All targets in OG5_127075
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) hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium vivax NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis dullard protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus multilocularis Carboxy terminal domain RNA polymerase II Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus granulosus Carboxy terminal domain RNA polymerase II Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma congolense TFIIF-stimulated CTD phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium knowlesi NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Babesia bovis Dullard-like phosphatase domain containing protein Get druggable targets OG5_127075 All targets in OG5_127075
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium falciparum NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Trypanosoma brucei Mitochondrial import inner membrane translocase subunit TIM50 Get druggable targets OG5_127075 All targets in OG5_127075
Trichomonas vaginalis dullard protein, putative Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium yoelii NLI interacting factor, putative Get druggable targets OG5_127075 All targets in OG5_127075
Plasmodium vivax NLI interacting factor-like phosphatase, putative Get druggable targets OG5_127075 All targets in OG5_127075
Schistosoma mansoni nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if) Get druggable targets OG5_127075 All targets in OG5_127075
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium berghei NLI interacting factor-like phosphatase Get druggable targets OG5_127075 All targets in OG5_127075
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
Neospora caninum hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_127075 All targets in OG5_127075
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei TFIIF-stimulated CTD phosphatase, putative CTD (carboxy-terminal domain, RNA polymerase II, polypeptide A) small phosphatase 1 260 aa 263 aa 27.0 %
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
Schistosoma mansoni tar DNA-binding protein 0.0125 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.1497 0.1497
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.3657 0.3657
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.7674 0.7674
Echinococcus granulosus GPCR family 2 0.0031 0.1497 0.1497
Echinococcus multilocularis tar DNA binding protein 0.0125 1 1
Trypanosoma brucei Mitochondrial import inner membrane translocase subunit TIM50 0.0015 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3657 0.3657
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.4815 0.4815
Leishmania major hypothetical protein, conserved 0.0015 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.3657 0.3657
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.1497 0.1497
Trichomonas vaginalis dullard protein, putative 0.0015 0 0.5
Entamoeba histolytica NLI interacting factor-like phosphatase domain-containing protein 0.0015 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3657 0.3657
Plasmodium vivax NLI interacting factor-like phosphatase, putative 0.0015 0 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.1497 0.1497
Schistosoma mansoni tar DNA-binding protein 0.0125 1 1
Plasmodium falciparum NLI interacting factor-like phosphatase, putative 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.7674 0.7674
Plasmodium vivax NLI interacting factor-like phosphatase, putative 0.0015 0 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.1497 0.1497
Toxoplasma gondii Dullard family phosphatase domain-containing protein 0.0015 0 0.5
Schistosoma mansoni hypothetical protein 0.0068 0.4815 0.4815
Loa Loa (eye worm) RNA binding protein 0.0125 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0125 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3657 0.3657
Loa Loa (eye worm) TAR-binding protein 0.0125 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3657 0.3657
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3657 0.3657
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.1497 0.1497
Giardia lamblia Nuclear LIM interactor-interacting factor 1 0.0015 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0125 1 1
Schistosoma mansoni hypothetical protein 0.0031 0.1497 0.1497
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.0015 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0031 0.1497 0.1497
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.1497 0.1497
Trypanosoma cruzi hypothetical protein, conserved 0.0015 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0031 0.1497 0.1497
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.7674 0.7674
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3657 0.3657
Schistosoma mansoni tar DNA-binding protein 0.0125 1 1
Schistosoma mansoni hypothetical protein 0.0031 0.1497 0.1497
Loa Loa (eye worm) hypothetical protein 0.0068 0.4815 0.4815
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.7674 0.7674
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.0015 0 0.5
Brugia malayi TAR-binding protein 0.0125 1 1
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.1497 0.1497
Trichomonas vaginalis dullard protein, putative 0.0015 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 1 1
Trichomonas vaginalis nuclear lim interactor-interacting factor, putative 0.0015 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3657 0.3657
Trichomonas vaginalis dullard protein, putative 0.0015 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.1497 0.1497
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.1497 0.1497

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 13.177 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120] ChEMBL. No reference
Potency (functional) 0.8913 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) 1.7783 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of PI5P4K: Confirmation in Primary Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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) 47.7548 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.