Detailed information for compound 1048581

Basic information

Technical information
  • TDR Targets ID: 1048581
  • Name: 5-[(6-imino-3-phenylpyridazin-1-yl)methyl]-1, 2-oxazol-3-one hydrobromide
  • MW: 349.183 | Formula: C14H13BrN4O2
  • H donors: 1 H acceptors: 2 LogP: 2.46 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1noc(c1)Cn1nc(ccc1=N)c1ccccc1.Br
  • InChi: 1S/C14H12N4O2.BrH/c15-13-7-6-12(10-4-2-1-3-5-10)16-18(13)9-11-8-14(19)17-20-11;/h1-8,15H,9H2,(H,17,19);1H
  • InChiKey: QXXLTSOQLYIPEP-UHFFFAOYSA-N  

Network

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Synonyms

  • 5-[(6-imino-3-phenyl-pyridazin-1-yl)methyl]isoxazol-3-one hydrobromide
  • 5-[(6-imino-3-phenyl-1-pyridazinyl)methyl]-3-isoxazolone hydrobromide
  • 5-[(6-imino-3-phenyl-pyridazin-1-yl)methyl]-1,2-oxazol-3-one hydrobromide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus gamma-aminobutyric acid (GABA) A receptor, subunit alpha 1 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, epsilon References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, beta 1 References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 4 References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, gamma 1 References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 6 References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, gamma 2 References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 2 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, beta 3 References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, pi References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 5 References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 3 References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, beta 2 References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, delta References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, theta References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 1 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131775 All targets in OG5_131775
Plasmodium vivax tryptophan-rich antigen (Pv-fam-a) Get druggable targets OG5_155126 All targets in OG5_155126
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
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 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 Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, gamma 2 467 aa 449 aa 27.6 %
Brugia malayi excitatory GABA receptor EXP-1A gamma-aminobutyric acid (GABA) A receptor, beta 3 473 aa 441 aa 29.9 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, beta 1 474 aa 462 aa 28.4 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 6 453 aa 474 aa 28.5 %
Brugia malayi excitatory GABA receptor EXP-1A gamma-aminobutyric acid (GABA) A receptor, alpha 5 462 aa 447 aa 28.0 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, subunit alpha 1 455 aa 451 aa 30.2 %
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 %
Brugia malayi excitatory GABA receptor EXP-1A gamma-aminobutyric acid (GABA) A receptor, alpha 3 492 aa 437 aa 28.8 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 1 456 aa 451 aa 30.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.244 1 1
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.244 1 0.5
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.244 1 1
Plasmodium falciparum diacylglycerol O-acyltransferase 0.244 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0824 0.0662 0.0662
Loa Loa (eye worm) hypothetical protein 0.1774 0.6152 0.6152
Loa Loa (eye worm) diacylglycerol acyltransferase 0.244 1 1
Loa Loa (eye worm) hypothetical protein 0.0977 0.1544 0.1544
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.244 1 0.5
Loa Loa (eye worm) hypothetical protein 0.187 0.6706 0.6706
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.244 1 1
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.244 1 0.5
Loa Loa (eye worm) hypothetical protein 0.2344 0.9446 0.9446

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 240 nM Affinity of the compound for gamma-aminobutyric-acid A receptor measured by its ability to displace [3H]-gabazine antagonist from rat brain preparations. ChEMBL. 1331456
IC50 (binding) = 1800 nM Binding affinity in vivo for gamma-aminobutyric-acid A receptor measured by its ability to displace [3H]-GABA agonist from rat brain preparations after iv injection. ChEMBL. 1331456

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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