Detailed information for compound 1399194

Basic information

Technical information
  • TDR Targets ID: 1399194
  • Name: 7-methoxy-9-oxido-2,3-dihydro-1H-cyclopenta[b ]quinoxalin-4-ium 4-oxide
  • MW: 232.235 | Formula: C12H12N2O3
  • H donors: 0 H acceptors: 2 LogP: -0.09 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)[n+]([O-])c1c([n+]2[O-])CCC1
  • InChi: 1S/C12H12N2O3/c1-17-8-5-6-11-12(7-8)14(16)10-4-2-3-9(10)13(11)15/h5-7H,2-4H2,1H3
  • InChiKey: PJMQERYIKCJUIW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC02262638
  • MLS000036350
  • SMR000034371
  • A3221/0136667
  • ChemDiv3_002707
  • EU-0076368

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 EYA transcriptional coactivator and phosphatase 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 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
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 guanine nucleotide binding protein G(s) 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
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 muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni eyes absent homolog Get druggable targets OG5_129664 All targets in OG5_129664
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
Brugia malayi hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative Get druggable targets OG5_129664 All targets in OG5_129664
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_129664 All targets in OG5_129664
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0061 0.0451 0.0451
Schistosoma mansoni nephrin 0.0082 0.0717 0.0544
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0065 0.0502 0.0502
Echinococcus granulosus Immunoglobulin 0.0065 0.0502 0.0502
Trichomonas vaginalis STE family protein kinase 0.0063 0.0467 0.3086
Loa Loa (eye worm) hypothetical protein 0.0092 0.0839 0.0839
Trichomonas vaginalis STE family protein kinase 0.0105 0.1014 1
Schistosoma mansoni tyrosine kinase 0.037 0.442 0.4316
Echinococcus multilocularis muscleblind protein 0.018 0.1982 0.1982
Brugia malayi hypothetical protein 0.0106 0.103 0.103
Echinococcus granulosus epidermal growth factor receptor 0.037 0.442 0.442
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.033 0.3908 0.3908
Echinococcus granulosus tyrosine protein kinase transmembrane receptor 0.0031 0.0061 0.0061
Echinococcus multilocularis roundabout 2 0.0092 0.0839 0.0839
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0105 0.1014 0.1014
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0105 0.1014 0.1014
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0371 0.0371
Schistosoma mansoni tyrosine kinase 0.037 0.442 0.4316
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0065 0.0502 0.0325
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0371 0.0371
Schistosoma mansoni tyrosine kinase 0.0322 0.381 0.3695
Echinococcus multilocularis tyrosine protein kinase transmembrane receptor 0.0031 0.0061 0.0061
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0371 0.0371
Loa Loa (eye worm) hypothetical protein 0.0065 0.0502 0.0502
Loa Loa (eye worm) hypothetical protein 0.0065 0.0502 0.0502
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0052 0.5
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0061 0.0451 0.0274
Loa Loa (eye worm) hypothetical protein 0.003 0.0052 0.0052
Echinococcus granulosus epidermal growth factor receptor 0.037 0.442 0.442
Schistosoma mansoni cell adhesion molecule 0.0075 0.0624 0.0449
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0371 0.0192
Brugia malayi Immunoglobulin I-set domain containing protein 0.0339 0.4025 0.4025
Brugia malayi Fibronectin type III domain containing protein 0.0065 0.0502 0.0502
Entamoeba histolytica protein kinase, putative 0.0063 0.0467 0.0277
Echinococcus multilocularis epidermal growth factor receptor 0.037 0.442 0.442
Trypanosoma cruzi p21-activated kinase 3, putative 0.0044 0.0223 1
Brugia malayi Protein kinase domain 0.0105 0.1014 0.1014
Brugia malayi serine/threonine-protein kinase PAK 7 0.0391 0.4699 0.4699
Brugia malayi Immunoglobulin I-set domain containing protein 0.0065 0.0502 0.0502
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0061 0.0451 0.0451
Entamoeba histolytica p21-activated kinase 0.0105 0.1014 1
Brugia malayi WH1 domain containing protein 0.0061 0.0451 0.0451
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0322 0.381 0.381
Schistosoma mansoni protein kinase 0.0105 0.1014 0.0847
Loa Loa (eye worm) hypothetical protein 0.0065 0.0502 0.0502
Trichomonas vaginalis STE family protein kinase 0.0105 0.1014 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0502 0.0502
Schistosoma mansoni tyrosine kinase 0.037 0.442 0.4316
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0027 0.0013 0.0013
Trichomonas vaginalis STE family protein kinase 0.0105 0.1014 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0075 0.0624 0.0624
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0371 0.0371
Echinococcus multilocularis neuroglian 0.0082 0.0717 0.0717
Echinococcus granulosus PAK box P21 Rho binding 0.0061 0.0451 0.0451
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.037 0.442 0.442
Echinococcus multilocularis PAK box P21 Rho binding 0.0061 0.0451 0.0451
Trichomonas vaginalis conserved hypothetical protein 0.0104 0.0998 0.9803
Brugia malayi Protein kinase domain containing protein 0.0448 0.5426 0.5426
Brugia malayi Furin-like cysteine rich region family protein 0.037 0.442 0.442
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0052 0.5
Schistosoma mansoni hypothetical protein 0.0061 0.0451 0.0274
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0391 0.4699 0.4699
Loa Loa (eye worm) hypothetical protein 0.0092 0.0839 0.0839
Brugia malayi hypothetical protein 0.003 0.0052 0.0052
Echinococcus granulosus twitchin 0.0083 0.0732 0.0732
Echinococcus granulosus muscleblind protein 0.018 0.1982 0.1982
Loa Loa (eye worm) TK protein kinase 0.0339 0.4025 0.4025
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0371 0.0192
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0052 0.5
Echinococcus granulosus serine:threonine protein kinase PAK 1 0.0043 0.0207 0.0207
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0371 0.0371
Entamoeba histolytica protein kinase, putative 0.0105 0.1014 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.0998 0.0998
Schistosoma mansoni hypothetical protein 0.0061 0.0451 0.0274
Brugia malayi Muscleblind-like protein 0.018 0.1982 0.1982
Schistosoma mansoni serine/threonine protein kinase 0.0076 0.0637 0.0463
Loa Loa (eye worm) hypothetical protein 0.0075 0.0624 0.0624
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0105 0.1014 0.1014
Schistosoma mansoni protein kinase 0.0063 0.0467 0.029
Echinococcus multilocularis epidermal growth factor receptor 0.037 0.442 0.442
Echinococcus multilocularis muscleblind protein 1 0.018 0.1982 0.1982
Echinococcus multilocularis PAK box P21 Rho binding 0.0063 0.0467 0.0467
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0044 0.0223 1
Schistosoma mansoni tyrosine kinase 0.0355 0.4234 0.4127
Trichomonas vaginalis STE family protein kinase 0.0105 0.1014 1
Entamoeba histolytica protein kinase, putative 0.0063 0.0467 0.0277
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0105 0.1014 0.1014
Loa Loa (eye worm) hypothetical protein 0.0106 0.103 0.103
Schistosoma mansoni protein kinase 0.0105 0.1014 0.0847
Brugia malayi P21-Rho-binding domain containing protein 0.0061 0.0451 0.0451
Loa Loa (eye worm) hypothetical protein 0.0066 0.0505 0.0505
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0105 0.1014 0.1014
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0061 0.0451 0.0451
Echinococcus granulosus neuroglian 0.0082 0.0717 0.0717
Brugia malayi P21-Rho-binding domain containing protein 0.0061 0.0451 0.0451
Loa Loa (eye worm) hypothetical protein 0.0065 0.0502 0.0502
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0052 0.5
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0044 0.0223 0.0223
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0223 0.0041
Schistosoma mansoni protein kinase 0.0061 0.0451 0.0274
Loa Loa (eye worm) hypothetical protein 0.018 0.1982 0.1982
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0065 0.0502 0.0325
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0322 0.381 0.381
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0044 0.0223 0.0223
Schistosoma mansoni tyrosine kinase 0.0076 0.0637 0.0463
Loa Loa (eye worm) hypothetical protein 0.018 0.1982 0.1982
Schistosoma mansoni eyes absent homolog 0.0106 0.103 0.0863
Echinococcus granulosus fibroblast growth factor receptor 4 0.0322 0.381 0.381
Echinococcus multilocularis Immunoglobulin 0.0065 0.0502 0.0502
Echinococcus granulosus defective proboscis extension response 0.0065 0.0502 0.0502
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0371 0.0371
Echinococcus multilocularis 0.0104 0.0997 0.0997
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0223 0.0041
Schistosoma mansoni tyrosine kinase 0.0355 0.4234 0.4127
Echinococcus multilocularis Immunoglobulin 0.0065 0.0502 0.0502
Echinococcus granulosus roundabout 2 0.0092 0.0839 0.0839
Loa Loa (eye worm) TK/ROR protein kinase 0.0031 0.0061 0.0061
Entamoeba histolytica protein kinase, putative 0.0063 0.0467 0.0277
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0105 0.1014 0.1014
Schistosoma mansoni hypothetical protein 0.0061 0.0451 0.0274
Schistosoma mansoni tyrosine kinase 0.0355 0.4234 0.4127
Leishmania major hypothetical protein, conserved 0.003 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.103 0.103
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0061 0.0451 0.0451
Giardia lamblia Kinase, STE STE20 0.0105 0.1014 0.5
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0322 0.381 0.381
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0371 0.0192
Loa Loa (eye worm) hypothetical protein 0.0433 0.524 0.524
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0052 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.0462 0.5611 1
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.033 0.3908 0.3908
Brugia malayi Immunoglobulin I-set domain containing protein 0.052 0.636 0.636
Brugia malayi hypothetical protein 0.0065 0.0502 0.0502
Loa Loa (eye worm) TK/KIN16 protein kinase 0.052 0.636 0.636
Schistosoma mansoni vesicular amine transporter 0.0065 0.0502 0.0325
Brugia malayi p21/Cdc42/Rac1-activated kinase 0.0044 0.0223 0.0223
Loa Loa (eye worm) TK/EGFR protein kinase 0.037 0.442 0.442

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 52.109 uM PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 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) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 100 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

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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