Detailed information for compound 1969475

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 384.434 | Formula: C22H20N6O
  • H donors: 2 H acceptors: 4 LogP: 3.05 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)[nH]nn2)Nc1ccc(cc1)n1nc(cc1C1CC1)C1CC1
  • InChi: 1S/C22H20N6O/c29-22(15-5-10-18-20(11-15)25-27-24-18)23-16-6-8-17(9-7-16)28-21(14-3-4-14)12-19(26-28)13-1-2-13/h5-14H,1-4H2,(H,23,29)(H,24,25,27)
  • InChiKey: HFJSXSSYTIJJEV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ORAI calcium release-activated calcium modulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis calcium release activated calcium channel Get druggable targets OG5_130743 All targets in OG5_130743
Schistosoma japonicum IPR012446,Protein of unknown function DUF1650,domain-containing Get druggable targets OG5_130743 All targets in OG5_130743
Schistosoma mansoni Protein orai-1 Get druggable targets OG5_130743 All targets in OG5_130743
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130743 All targets in OG5_130743
Brugia malayi hypothetical protein Get druggable targets OG5_130743 All targets in OG5_130743
Schistosoma mansoni Protein orai-1 Get druggable targets OG5_130743 All targets in OG5_130743
Echinococcus granulosus calcium release activated calcium channel Get druggable targets OG5_130743 All targets in OG5_130743
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
Schistosoma mansoni Protein orai-1 0.053 0.5 0.5
Schistosoma mansoni Protein orai-1 0.053 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.053 0.5 0.5
Echinococcus multilocularis calcium release activated calcium channel 0.053 0.5 0.5
Echinococcus granulosus calcium release activated calcium channel 0.053 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 182.5 nM BindingDB_Patents: Inhibition Assay. Inhibition of CRAC channels was determined following thapsigargin (Sigma, Cat # T9033) induced endoplasmic calcium release in Jurkat cells. (see Yasurio Yonetoky et. al Bio. & Med Chem. 14 (2006) 4750-4760). Cells were centrifuged and resuspended in equal volumes f Ca2+ and Mg2+ free Hanks buffer and Fluo-8 NW dye (ABD Bioquest, Inc., Sunnyvale, Calif.) loading solution at 2x105 cells/100 ul/well in 96-well black plate. Plate is incubated at 37 C./5% CO2 for 30 mM followed by further 15 mM incubation at room temperature. Test compounds (DMSO stocks diluted in Ca2+ and Mg2+ free Hanks buffer) at desired concentrations were added to the wells and incubated for 15 mM. Thapsigargin (1 uM final concentration) was added to the wells and incubated for 15 min to inhibit the Sarco-endoplasmic reticulum Ca2+ ATPase pump thereby depleting endoplasmic calcium and raising cytosolic calcium concentrations. Store-operated calcium entry was initiated by adding extracellular Ca2+. ChEMBL. No reference

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

No literature references available for this target.

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