Detailed information for compound 79445

Basic information

Technical information
  • TDR Targets ID: 79445
  • Name: 3-(4-fluorophenyl)-6-(pyridin-2-ylmethoxy)-[1 ,2,4]triazolo[3,4-a]phthalazine
  • MW: 371.367 | Formula: C21H14FN5O
  • H donors: 0 H acceptors: 4 LogP: 3.52 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1nnc2n1nc(OCc1ccccn1)c1c2cccc1
  • InChi: 1S/C21H14FN5O/c22-15-10-8-14(9-11-15)19-24-25-20-17-6-1-2-7-18(17)21(26-27(19)20)28-13-16-5-3-4-12-23-16/h1-12H,13H2
  • InChiKey: OKGJPMZATLJSGV-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(4-fluorophenyl)-6-(2-pyridylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine

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
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, gamma 2 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 2 Starlite/ChEMBL 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_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131775 All targets in OG5_131775
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

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 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis aryl hydrocarbon receptor 0.0155 0.2822 0.6938
Loa Loa (eye worm) hypothetical protein 0.0241 0.5189 0.3761
Echinococcus granulosus geminin 0.0201 0.4067 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0209 0.4292 1
Schistosoma mansoni hypothetical protein 0.0201 0.4067 0.9403
Brugia malayi hypothetical protein 0.0156 0.2839 0.5472
Schistosoma mansoni hypothetical protein 0.0162 0.299 0.655
Echinococcus multilocularis jun protein 0.0199 0.4018 0.988
Schistosoma mansoni jun-related protein 0.0162 0.299 0.655
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0199 0.4018 0.988
Brugia malayi bZIP transcription factor family protein 0.0199 0.4018 0.7744
Mycobacterium ulcerans putative regulatory protein 0.0053 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0137 0.2305 0.0022
Loa Loa (eye worm) hypothetical protein 0.0193 0.3868 0.2048
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0199 0.4018 0.988
Echinococcus granulosus aryl hydrocarbon receptor 0.0155 0.2822 0.6938
Echinococcus multilocularis geminin 0.0201 0.4067 1
Onchocerca volvulus 0.0156 0.2839 1
Schistosoma mansoni hypothetical protein 0.0201 0.4067 0.9403
Brugia malayi PAS domain containing protein 0.0072 0.0516 0.0995
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0136 0.2288 0.441
Loa Loa (eye worm) hypothetical protein 0.022 0.4614 0.3016
Loa Loa (eye worm) hypothetical protein 0.0155 0.2804 0.067
Onchocerca volvulus 0.0155 0.2804 0.9876
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0241 0.5189 1
Echinococcus granulosus jun protein 0.0199 0.4018 0.988

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.7 nM Binding affinity for human GABA-A receptor alpha5-beta3-gamma2 subunits in L(tk-) cells ChEMBL. 15027873
Ki (binding) = 1.7 nM Binding affinity for human GABA-A receptor alpha5-beta3-gamma2 subunits in L(tk-) cells ChEMBL. 15027873
Ki (binding) = 2.4 nM Binding affinity for human GABA-A receptor alpha3-beta3-gamma2 subunits in L(tk-) cells ChEMBL. 15027873
Ki (binding) = 2.4 nM Binding affinity for human GABA-A receptor alpha3-beta3-gamma2 subunits in L(tk-) cells ChEMBL. 15027873
Ki (binding) = 3.7 nM Binding affinity for human GABA-A receptor alpha2-beta3-gamma2 subunits in L(tk-) cells ChEMBL. 15027873
Ki (binding) = 3.7 nM Binding affinity for human GABA-A receptor alpha2-beta3-gamma2 subunits in L(tk-) cells ChEMBL. 15027873
Ki (binding) = 3.9 nM Binding affinity for human GABA-A receptor alpha4-beta3-gamma2 subunits in L(tk-) cells ChEMBL. 15027873
Ki (binding) = 3.9 nM Binding affinity for human GABA-A receptor alpha4-beta3-gamma2 subunits in L(tk-) cells ChEMBL. 15027873

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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