Detailed information for compound 517958

Basic information

Technical information
  • TDR Targets ID: 517958
  • Name: 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triaz ol-3-yl]amino]methyl]pyridin-2-yl]-1,4-diazep an-1-yl]acetamide
  • MW: 475.374 | Formula: C21H24Cl2N8O
  • H donors: 2 H acceptors: 4 LogP: 2.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)CN1CCCN(CC1)c1ncccc1CNc1nncn1c1cccc(c1Cl)Cl
  • InChi: 1S/C21H24Cl2N8O/c22-16-5-1-6-17(19(16)23)31-14-27-28-21(31)26-12-15-4-2-7-25-20(15)30-9-3-8-29(10-11-30)13-18(24)32/h1-2,4-7,14H,3,8-13H2,(H2,24,32)(H,26,28)
  • InChiKey: DTFRXXKIBRYMQX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]-2-pyridyl]-1,4-diazepan-1-yl]acetamide
  • 2-[4-[3-[[[4-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]amino]methyl]pyridin-2-yl]-1,4-diazepan-1-yl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2X, ligand-gated ion channel, 7 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0037 0.3726 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0037 0.3726 0.5
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0037 0.3726 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0082 1 1
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0037 0.3726 0.5
Loa Loa (eye worm) hepatopoietin HPO2 0.0037 0.3726 1
Schistosoma mansoni P2X receptor subunit 0.0082 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0082 1 1
Schistosoma mansoni P2X receptor subunit 0.0082 1 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0037 0.3726 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0082 1 1
Toxoplasma gondii Erv1 / Alr family protein 0.0037 0.3726 0.5
Brugia malayi Augmenter of liver regeneration 0.0037 0.3726 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0 0.5
Schistosoma mansoni P2X receptor subunit 0.0082 1 1
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0037 0.3726 0.3726
Schistosoma mansoni P2X receptor subunit 0.0082 1 1
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0037 0.3726 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0011 0 0.5
Toxoplasma gondii Erv1 / Alr family protein 0.0037 0.3726 0.5
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0037 0.3726 0.3726
Onchocerca volvulus 0.0011 0 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0082 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0082 1 1
Leishmania major hypothetical protein, conserved 0.0037 0.3726 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.49 Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay ChEMBL. 18272366
Log IC50 (functional) 0 Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay ChEMBL. 18272366
Log IC50 (functional) = 7.49 Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay ChEMBL. 18272366
pIC50 (functional) Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP-induced calcium flux by FLIPR assay ChEMBL. 18272366

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.