Detailed information for compound 1826238

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.508 | Formula: C26H24N6O
  • H donors: 2 H acceptors: 3 LogP: 3.6 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncc(cc1c1nc2c(o1)ccc(c2)c1ccccc1)c1cnn(c1)C1CCNCC1
  • InChi: 1S/C26H24N6O/c27-25-22(12-19(14-29-25)20-15-30-32(16-20)21-8-10-28-11-9-21)26-31-23-13-18(6-7-24(23)33-26)17-4-2-1-3-5-17/h1-7,12-16,21,28H,8-11H2,(H2,27,29)
  • InChiKey: UDDROBNDWLLXDO-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 adrenergic, beta, receptor kinase 1 Starlite/ChEMBL References
Homo sapiens G protein-coupled receptor kinase 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) AGC/GRK/BARK protein kinase Get druggable targets OG5_131467 All targets in OG5_131467
Schistosoma japonicum ko:K08291 G protein-coupled receptor kinase [EC2.7.11.16], putative Get druggable targets OG5_130334 All targets in OG5_130334
Loa Loa (eye worm) AGC/GRK/GRK protein kinase Get druggable targets OG5_130334 All targets in OG5_130334
Loa Loa (eye worm) AGC/GRK/GRK protein kinase Get druggable targets OG5_130334 All targets in OG5_130334
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131467 All targets in OG5_131467
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131467 All targets in OG5_131467
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative Get druggable targets OG5_130334 All targets in OG5_130334
Schistosoma japonicum G protein-coupled receptor kinase 1, putative Get druggable targets OG5_130334 All targets in OG5_130334
Echinococcus granulosus [G-protein-coupledreceptor] kinase Get druggable targets OG5_130334 All targets in OG5_130334
Schistosoma japonicum ko:K00924 G-protein-coupled Receptor Kinase [EC:2.7.1.-], putative Get druggable targets OG5_131467 All targets in OG5_131467
Echinococcus granulosus G protein coupled receptor kinase 1 Get druggable targets OG5_131467 All targets in OG5_131467
Echinococcus multilocularis G protein coupled receptor kinase 6 Get druggable targets OG5_130334 All targets in OG5_130334
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative Get druggable targets OG5_130334 All targets in OG5_130334
Loa Loa (eye worm) G protein-coupled receptor kinase 1 Get druggable targets OG5_130334 All targets in OG5_130334
Echinococcus multilocularis G protein coupled receptor kinase 1 Get druggable targets OG5_131467 All targets in OG5_131467
Echinococcus multilocularis beta adrenergic receptor kinase Get druggable targets OG5_131467 All targets in OG5_131467
Echinococcus granulosus beta-adrenergic receptor kinase Get druggable targets OG5_131467 All targets in OG5_131467
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131467 All targets in OG5_131467
Schistosoma japonicum G protein-coupled receptor kinase 1, putative Get druggable targets OG5_131467 All targets in OG5_131467
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130334 All targets in OG5_130334
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
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0108 0.4913 0.4913
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.014 0.7673 1
Echinococcus granulosus carbonic anhydrase II 0.0108 0.4913 0.6404
Plasmodium falciparum carbonic anhydrase 0.0051 0 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0108 0.4913 0.4913
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0108 0.4913 0.4913
Echinococcus multilocularis G protein coupled receptor kinase 6 0.014 0.7673 1
Echinococcus granulosus G protein coupled receptor kinase 1 0.0101 0.4321 0.5632
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0108 0.4913 0.4913
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0128 0.6649 0.6649
Toxoplasma gondii hypothetical protein 0.0051 0 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.0108 0.4913 0.4913
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.014 0.7673 0.7673
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.014 0.7673 0.7673
Trypanosoma brucei carbonic anhydrase-like protein 0.0108 0.4913 0.5
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0101 0.4321 0.5632
Echinococcus multilocularis beta adrenergic receptor kinase 0.0128 0.6649 0.8665
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0108 0.4913 0.4913
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.014 0.7673 0.7673
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0167 1 1
Echinococcus multilocularis carbonic anhydrase II 0.0108 0.4913 0.6404
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0108 0.4913 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0128 0.6649 0.6649
Echinococcus granulosus beta-adrenergic receptor kinase 0.0128 0.6649 0.8665
Schistosoma mansoni serine/threonine protein kinase 0.0128 0.6649 0.6649
Leishmania major carbonic anhydrase-like protein 0.0108 0.4913 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0108 0.4913 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0167 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.5 uM Inhibition of GRK-5 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay ChEMBL. 24210504
IC50 (binding) > 10 uM Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay ChEMBL. 24210504

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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