Detailed information for compound 134556

Basic information

Technical information
  • TDR Targets ID: 134556
  • Name: 2-(4-methoxyphenyl)-N-[[6-[[3-(trifluoromethy l)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxym ethyl]pyridin-2-yl]methyl]ethanamine
  • MW: 508.495 | Formula: C26H23F3N6O2
  • H donors: 1 H acceptors: 4 LogP: 4.01 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)CCNCc1cccc(n1)COc1nn2c(c3c1cccc3)nnc2C(F)(F)F
  • InChi: 1S/C26H23F3N6O2/c1-36-20-11-9-17(10-12-20)13-14-30-15-18-5-4-6-19(31-18)16-37-24-22-8-3-2-7-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-12,30H,13-16H2,1H3
  • InChiKey: FFQZYEPKHCOUMB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridyl]methyl]ethanamine
  • 2-(4-methoxyphenyl)ethyl-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridyl]methyl]amine
  • 2-(4-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-c]phthalazin-6-yl]oxymethyl]pyridin-2-yl]methyl]ethanamine
  • 2-(4-methoxyphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-c]phthalazin-6-yl]oxymethyl]-2-pyridyl]methyl]ethanamine
  • 2-(4-methoxyphenyl)ethyl-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-c]phthalazin-6-yl]oxymethyl]-2-pyridyl]methyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calcium channel, voltage-dependent, alpha 2/delta subunit 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164
Echinococcus multilocularis voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cache domain containing protein calcium channel, voltage-dependent, alpha 2/delta subunit 1 1091 aa 1161 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0173 1
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0173 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.1608 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0173 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.0202 0.4271 0.4271
Schistosoma mansoni hypothetical protein 0.0193 0.4071 0.9988
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.0193 0.4071 0.9988
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0098 0.1803 0.4423
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0173 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0202 0.4271 0.4271
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0193 0.4076 1
Brugia malayi hypothetical protein 0.0029 0.0173 0.1076
Echinococcus multilocularis geminin 0.0193 0.4071 0.4071
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0173 1
Echinococcus granulosus geminin 0.0193 0.4071 0.4071
Loa Loa (eye worm) hypothetical protein 0.0029 0.0173 0.1076
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0443 1 1
Leishmania major hypothetical protein, conserved 0.0029 0.0173 1
Brugia malayi Cache domain containing protein 0.0089 0.1608 1
Schistosoma mansoni serine-rich repeat protein 0.0104 0.196 0.4809
Schistosoma mansoni hypothetical protein 0.0104 0.196 0.4809
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0173 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0173 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 829 nM Binding affinity against alpha2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human ChEMBL. 15109633
IC50 (binding) = 829 nM Binding affinity against alpha2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human ChEMBL. 15109633

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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