Detailed information for compound 152063

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 281.266 | Formula: C15H11N3O3
  • H donors: 1 H acceptors: 3 LogP: 3.22 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)nc(o2)n1c(O)nc2c1cccc2
  • InChi: 1S/C15H11N3O3/c1-20-9-6-7-13-11(8-9)17-15(21-13)18-12-5-3-2-4-10(12)16-14(18)19/h2-8H,1H3,(H,16,19)
  • InChiKey: GSNCQRDETZIWAE-UHFFFAOYSA-N  

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, alpha 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 2 451 aa 393 aa 25.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0007 0.0066
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0007 0.0066
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0007 0.0066
Echinococcus granulosus nAChR subunit 0.0015 0.0007 0.0066
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0015 0.0007 0.0066
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0007 0.0066
Brugia malayi Cation transporter family protein 0.0015 0.0007 0.0066
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0015 0.0007 0.0066
Schistosoma mansoni nAChR subunit 0.0015 0.0007 0.0066
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0162 0.1018 0.5
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0015 0.0007 0.0066
Brugia malayi Cation transporter family protein 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0015 0.0007 0.0066
Schistosoma mansoni nAChR subunit 0.0015 0.0007 0.0066
Brugia malayi excitatory GABA receptor EXP-1A 0.0015 0.0007 0.0066
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0007 0.0066
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0007 0.0066
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0162 0.1018 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0162 0.1018 0.5
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0015 0.0007 0.0066
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0007 0.0066
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0007 0.0066
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0162 0.1018 1
Schistosoma mansoni nAChR subunit 0.0015 0.0007 0.0066
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1465 1 0.5
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0007 0.0066
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Schistosoma mansoni nAChR subunit 0.0015 0.0007 0.0066
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0162 0.1018 1
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0162 0.1018 0.5
Loa Loa (eye worm) ACC-1 protein 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Onchocerca volvulus 0.0015 0.0007 0.0066
Onchocerca volvulus 0.0015 0.0007 0.0066
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0007 0.0066
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0015 0.0007 0.0066
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0015 0.0007 0.0066
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0007 0.0066
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0162 0.1018 0.5
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0162 0.1018 1
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0015 0.0007 0.0066
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0162 0.1018 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0015 0.0007 0.0066
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0162 0.1018 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0015 0.0007 0.0066
Brugia malayi Cation transporter family protein 0.0015 0.0007 0.0066
Onchocerca volvulus 0.0162 0.1018 1
Schistosoma mansoni nAChR subunit 0.0015 0.0007 0.0066
Onchocerca volvulus Putative nachr subunit 0.0015 0.0007 0.0066
Schistosoma mansoni nAChR subunit 0.0015 0.0007 0.0066
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0015 0.0007 0.0066
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0007 0.0066
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0007 0.0066
Echinococcus multilocularis glycine receptor subunit beta 0.0015 0.0007 0.0066
Onchocerca volvulus 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0015 0.0007 0.0066
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0162 0.1018 1
Onchocerca volvulus 0.0015 0.0007 0.0066
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0162 0.1018 0.5
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0007 0.0066
Onchocerca volvulus 0.0015 0.0007 0.0066
Schistosoma mansoni nAChR subunit 0.0015 0.0007 0.0066
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0015 0.0007 0.0066
Onchocerca volvulus 0.0015 0.0007 0.0066
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0162 0.1018 0.5
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0162 0.1018 0.5
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0015 0.0007 0.0066
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0015 0.0007 0.0066
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0162 0.1018 0.5
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0015 0.0007 0.0066
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.1465 1 0.5
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0015 0.0007 0.0066
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0162 0.1018 1
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0015 0.0007 0.0066
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1465 1 1
Loa Loa (eye worm) LGC-31 protein 0.0015 0.0007 0.0066
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0015 0.0007 0.0066
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0015 0.0007 0.0066
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0007 0.0066
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Echinococcus multilocularis nAChR subunit 0.0015 0.0007 0.0066
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0015 0.0007 0.0066
Echinococcus granulosus glycine receptor subunit alpha 1 0.0015 0.0007 0.0066
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.1465 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0015 0.0007 0.0066
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0015 0.0007 0.0066
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0015 0.0007 0.0066
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0015 0.0007 0.0066
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.1465 1 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0015 0.0007 0.0066
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0066
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0015 0.0007 0.0066

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 91 nM Binding affinity against GABA-A benzodiazepine receptor ChEMBL. 11133077
Ki (binding) = 91 nM Binding affinity against GABA-A benzodiazepine receptor ChEMBL. 11133077

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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