Detailed information for compound 420276

Basic information

Technical information
  • TDR Targets ID: 420276
  • Name: 3,7-diphenyl-6-(pyridin-2-ylmethoxy)-[1,2,4]t riazolo[3,4-f]pyridazine
  • MW: 379.414 | Formula: C23H17N5O
  • H donors: 0 H acceptors: 4 LogP: 3.79 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(nc1)COc1nn2c(cc1c1ccccc1)nnc2c1ccccc1
  • InChi: 1S/C23H17N5O/c1-3-9-17(10-4-1)20-15-21-25-26-22(18-11-5-2-6-12-18)28(21)27-23(20)29-16-19-13-7-8-14-24-19/h1-15H,16H2
  • InChiKey: OIVNHVRINWMDTH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3,7-diphenyl-6-(2-pyridylmethoxy)-[1,2,4]triazolo[3,4-f]pyridazine
  • 3,7-di(phenyl)-6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-f]pyridazine
  • 3,7-di(phenyl)-6-(2-pyridylmethoxy)-[1,2,4]triazolo[3,4-f]pyridazine

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
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

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 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, 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax LCCL domain-containing protein 0.0248 0.1394 0.5
Schistosoma mansoni septate junction protein 0.0248 0.1394 0.5
Toxoplasma gondii F5/8 type C domain-containing protein 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Echinococcus granulosus discoidin domain containing receptor 2 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Mycobacterium tuberculosis Possible arabinofuranosyltransferase AftD 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Echinococcus granulosus discoidin domain containing receptor 2 0.0248 0.1394 0.5
Schistosoma mansoni hypothetical protein 0.0248 0.1394 0.5
Onchocerca volvulus 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Echinococcus granulosus Coagulation factor 5 8 type C terminal 0.0248 0.1394 0.5
Brugia malayi Protein kinase domain containing protein 0.0248 0.1394 1
Schistosoma mansoni discoidin domain receptor 0.0248 0.1394 0.5
Onchocerca volvulus 0.0248 0.1394 0.5
Trichomonas vaginalis hypothetical protein 0.0248 0.1394 0.5
Loa Loa (eye worm) hypothetical protein 0.0241 0.1068 0.1068
Loa Loa (eye worm) hypothetical protein 0.0248 0.1394 0.1394
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Echinococcus multilocularis discoidin domain receptor 0.0248 0.1394 0.5
Toxoplasma gondii F5/8 type C domain-containing protein 0.0248 0.1394 0.5
Toxoplasma gondii F5/8 type C domain-containing protein 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0248 0.1394 0.5
Schistosoma mansoni discoidin domain receptor 0.0248 0.1394 0.5
Loa Loa (eye worm) hypothetical protein 0.0248 0.1394 0.1394
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0248 0.1394 0.5
Echinococcus multilocularis discoidin domain containing receptor 2 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0248 0.1394 0.5
Echinococcus multilocularis nuclear receptor 2C2 associated protein 0.0248 0.1394 0.5
Echinococcus multilocularis discoidin domain containing receptor 2 0.0248 0.1394 0.5
Schistosoma mansoni dock 0.0248 0.1394 0.5
Loa Loa (eye worm) hypothetical protein 0.0394 0.8908 0.8908
Schistosoma mansoni btb and poz domain-containing protein 0.0248 0.1394 0.5
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0248 0.1394 0.5
Toxoplasma gondii PA14 domain-containing protein 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Echinococcus multilocularis discoidin domain containing receptor 2 0.0248 0.1394 0.5
Mycobacterium leprae PROBABLE CONSERVED TRANSMEMBRANE PROTEIN 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Echinococcus granulosus discoidin domain receptor 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Plasmodium vivax LCCL domain-containing protein 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Echinococcus multilocularis Coagulation factor 5 8 type, C terminal 0.0248 0.1394 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0248 0.1394 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0248 0.1394 0.5
Echinococcus granulosus discoidin domain containing receptor 2 0.0248 0.1394 0.5

Activities

Activity type Activity value Assay description Source Reference
Efficacy (binding) 0 Efficacy at human recombinant GABAA alpha2beta3gamma2 receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp method relative to GABA ChEMBL. 16279764
Efficacy (binding) = 77 % Efficacy at human recombinant GABAA alpha3beta3gamma2 receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp method relative to GABA ChEMBL. 16279764
Efficacy (binding) = 77 % Efficacy at human recombinant GABAA alpha3beta3gamma2 receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp method relative to GABA ChEMBL. 16279764
Efficacy (binding) = 80 % Efficacy at human recombinant GABAA alpha1beta3gamma2 receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp method relative to GABA ChEMBL. 16279764
Efficacy (binding) = 80 % Efficacy at human recombinant GABAA alpha1beta3gamma2 receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp method relative to GABA ChEMBL. 16279764
Ki (binding) = 1.1 nM Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha1beta3gamma2 receptor expressed in L(tk-) cells ChEMBL. 16279764
Ki (binding) = 1.1 nM Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha1beta3gamma2 receptor expressed in L(tk-) cells ChEMBL. 16279764
Ki (binding) = 1.8 nM Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha3beta3gamma2 receptor expressed in L(tk-) cells ChEMBL. 16279764
Ki (binding) = 1.8 nM Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha3beta3gamma2 receptor expressed in L(tk-) cells ChEMBL. 16279764
Ki (binding) = 2.9 nM Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha2beta3gamma2 receptor expressed in L(tk-) cells ChEMBL. 16279764
Ki (binding) = 2.9 nM Displacement of [3H]Ro 15-1788 from human recombinant GABAA alpha2beta3gamma2 receptor expressed in L(tk-) cells ChEMBL. 16279764

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.