Detailed information for compound 1076569

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 306.319 | Formula: C17H14N4O2
  • H donors: 0 H acceptors: 4 LogP: 2.2 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ncn2c1Cc1cncnc1c1c2cccc1
  • InChi: 1S/C17H14N4O2/c1-2-23-17(22)16-14-7-11-8-18-9-19-15(11)12-5-3-4-6-13(12)21(14)10-20-16/h3-6,8-10H,2,7H2,1H3
  • InChiKey: IGVUOCSFSJKTDF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, beta 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi excitatory GABA receptor EXP-1A gamma-aminobutyric acid (GABA) A receptor, beta 3 473 aa 441 aa 29.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0217 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0109 0.0109
Echinococcus multilocularis pyruvate kinase 0.0018 0.0204 0.0266
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Schistosoma mansoni hypothetical protein 0.0036 0.1135 0.2681
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.2505 0.2505
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Brugia malayi TAR-binding protein 0.0063 0.2505 0.2464
Toxoplasma gondii exonuclease III APE 0.0018 0.0217 0.0152
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Echinococcus multilocularis lamin 0.003 0.0819 0.1194
Loa Loa (eye worm) RNA binding protein 0.0063 0.2505 0.2505
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.4086 1
Loa Loa (eye worm) LGC-31 protein 0.0015 0.0054 0.0054
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.4086 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0791 0.0791
Brugia malayi Muscleblind-like protein 0.0145 0.665 0.6632
Schistosoma mansoni lamin 0.003 0.0819 0.1896
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Mycobacterium leprae Probable pyruvate kinase PykA 0.0035 0.107 0.5
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0035 0.107 1
Echinococcus multilocularis pyruvate kinase 0.0035 0.107 0.1574
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.4086 0.6128
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0217 0.5
Echinococcus multilocularis pyruvate kinase 0.0018 0.0204 0.0266
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.107 1
Schistosoma mansoni pyruvate kinase 0.0035 0.107 0.252
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0054 0.004
Echinococcus multilocularis pyruvate kinase 0.0035 0.107 0.1574
Loa Loa (eye worm) hypothetical protein 0.0145 0.665 0.665
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Echinococcus multilocularis tar DNA binding protein 0.0063 0.2505 0.374
Entamoeba histolytica hypothetical protein 0.0036 0.1135 1
Echinococcus multilocularis muscleblind protein 0.0145 0.665 1
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0015 0.0054 0.004
Entamoeba histolytica hypothetical protein 0.0036 0.1135 1
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0015 0.0054 0.004
Trypanosoma brucei pyruvate kinase 1, putative 0.0035 0.107 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.4086 0.4054
Schistosoma mansoni ap endonuclease 0.0018 0.0217 0.0404
Echinococcus granulosus lamin dm0 0.003 0.0819 0.1194
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.107 1
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0054 0.004
Leishmania major pyruvate kinase 0.0035 0.107 1
Loa Loa (eye worm) intermediate filament protein 0.003 0.0819 0.0819
Schistosoma mansoni intermediate filament proteins 0.003 0.0819 0.1896
Loa Loa (eye worm) TAR-binding protein 0.0063 0.2505 0.2505
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0054 0.004
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0015 0.0054 0.0054
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0054 0.004
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0015 0.0054 0.004
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0109 0.0055
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0054 0.004
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0015 0.0054 0.004
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0054 0.004
Brugia malayi Pyruvate kinase, M2 isozyme 0.0035 0.107 0.1022
Leishmania major pyruvate kinase 0.0035 0.107 1
Brugia malayi intermediate filament protein 0.003 0.0819 0.0768
Onchocerca volvulus 0.003 0.0819 0.7523
Loa Loa (eye worm) hypothetical protein 0.0024 0.0532 0.0532
Echinococcus multilocularis pyruvate kinase 0.0018 0.0204 0.0266
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2505 0.6077
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0054 0.004
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.1135 0.2681
Loa Loa (eye worm) pyruvate kinase 0.0035 0.107 0.107
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0217 0.0164
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0054 0.004
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0054 0.0054
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0054 0.004
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0054 0.004
Loa Loa (eye worm) hypothetical protein 0.0204 0.9648 0.9648
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0015 0.0054 0.004
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2505 0.6077
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.1135 0.1672
Echinococcus granulosus nAChR subunit 0.0015 0.0054 0.004
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0217 0.0152
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0054 0.004
Brugia malayi hypothetical protein 0.0036 0.1135 0.1087
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0015 0.0054 0.004
Mycobacterium ulcerans pyruvate kinase 0.0035 0.107 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2505 0.6077
Giardia lamblia Pyruvate kinase 0.0035 0.107 1
Echinococcus granulosus pyruvate kinase 0.0035 0.107 0.1574
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0015 0.0054 0.0054
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0054 0.0054
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.4086 0.6128
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0217 0.0152
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0015 0.0028 0.0028
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2505 0.6077
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0217 0.0217
Schistosoma mansoni lamin 0.003 0.0819 0.1896
Toxoplasma gondii pyruvate kinase PyK1 0.0035 0.107 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2505 0.6077
Echinococcus granulosus muscleblind protein 0.0145 0.665 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0035 0.107 0.1022
Loa Loa (eye worm) hypothetical protein 0.0145 0.665 0.665
Trichomonas vaginalis pyruvate kinase, putative 0.0035 0.107 1
Entamoeba histolytica pyruvate kinase, putative 0.0024 0.0532 0.3427
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0015 0.0054 0.0054
Echinococcus granulosus tar DNA binding protein 0.0063 0.2505 0.374
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0054 0.004
Onchocerca volvulus 0.003 0.0819 0.7523
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0217 0.0152
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.4086 0.6128
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Entamoeba histolytica hypothetical protein 0.0036 0.1135 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.107 1
Echinococcus multilocularis lamin dm0 0.003 0.0819 0.1194
Echinococcus multilocularis musashi 0.003 0.0819 0.1194
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.4086 0.4086
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0015 0.0054 0.0054
Brugia malayi RNA binding protein 0.0063 0.2505 0.2464
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.2505 0.2464
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0054 0.004
Schistosoma mansoni pyruvate kinase 0.0035 0.107 0.252
Loa Loa (eye worm) pyruvate kinase 0.0035 0.107 0.107
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0015 0.0054 0.004
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0217 0.0286
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.4086 0.6128
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0054 0.004
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0015 0.0054 0.004
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0054 0.004
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.1135 0.1672
Trichomonas vaginalis pyruvate kinase, putative 0.0035 0.107 1
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0015 0.0054 0.0054
Echinococcus granulosus pyruvate kinase 0.0018 0.0204 0.0266
Echinococcus granulosus lamin 0.003 0.0819 0.1194
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0819 0.0819
Echinococcus granulosus pyruvate kinase 0.0035 0.107 0.1574
Loa Loa (eye worm) hypothetical protein 0.0035 0.107 0.107
Echinococcus granulosus pyruvate kinase 0.0018 0.0204 0.0266
Chlamydia trachomatis pyruvate kinase 0.0035 0.107 0.5
Trypanosoma brucei pyruvate kinase 1 0.0035 0.107 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.4086 1
Echinococcus multilocularis muscleblind protein 1 0.0145 0.665 1
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.107 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.0532 0.0532
Loa Loa (eye worm) pyruvate kinase 0.0035 0.107 0.107
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Echinococcus multilocularis nAChR subunit 0.0015 0.0054 0.004
Echinococcus granulosus intermediate filament protein 0.003 0.0819 0.1194
Echinococcus granulosus pyruvate kinase 0.0018 0.0204 0.0266
Entamoeba histolytica hypothetical protein 0.0036 0.1135 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Schistosoma mansoni ap endonuclease 0.0018 0.0217 0.0404
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0819 0.0768
Plasmodium vivax pyruvate kinase, putative 0.0035 0.107 1
Onchocerca volvulus Pyruvate kinase homolog 0.0035 0.107 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0015 0.0054 0.004
Schistosoma mansoni pyruvate kinase 0.0018 0.0204 0.0372
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0015 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.003 0.0819 0.0819
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0217 0.0286
Loa Loa (eye worm) hypothetical protein 0.0015 0.0054 0.0054
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0054 0.004
Plasmodium falciparum pyruvate kinase 0.0035 0.107 1
Echinococcus multilocularis pyruvate kinase 0.0028 0.0695 0.1008

Activities

Activity type Activity value Assay description Source Reference
Efficacy (binding) = 11 % Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor relative to GABA ChEMBL. 19726184
Ki (binding) = 3.7 nM Binding affinity to GABAA alpha-5-beta-3-gamma-2 receptor ChEMBL. 19726184

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

1 literature reference was collected for this gene.

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