Detailed information for compound 1827346

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.582 | Formula: C30H28N6O3
  • H donors: 2 H acceptors: 4 LogP: 3.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1cccc(c1)c1cnc(c(c1)c1nc2c(o1)c(ccc2)c1ccccn1)N)NCCN1CCOCC1
  • InChi: 1S/C30H28N6O3/c31-28-24(30-35-26-9-4-7-23(27(26)39-30)25-8-1-2-10-32-25)18-22(19-34-28)20-5-3-6-21(17-20)29(37)33-11-12-36-13-15-38-16-14-36/h1-10,17-19H,11-16H2,(H2,31,34)(H,33,37)
  • InChiKey: ZZWUNJYKCGIZAG-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
Schistosoma japonicum G protein-coupled receptor kinase 1, putative 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 mansoni serine/threonine protein kinase 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
Echinococcus multilocularis beta adrenergic receptor kinase Get druggable targets OG5_131467 All targets in OG5_131467
Echinococcus multilocularis 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) AGC/GRK/GRK protein 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 beta-adrenergic receptor kinase 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
Schistosoma japonicum G protein-coupled receptor kinase 1, putative 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
Schistosoma mansoni serine/threonine 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/BARK protein kinase Get druggable targets OG5_131467 All targets in OG5_131467
Loa Loa (eye worm) G protein-coupled receptor kinase 1 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
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
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0102 0.4546 0.5855
Entamoeba histolytica protein kinase, putative 0.0135 0.7313 0.9727
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.009 0.3583 0.5
Echinococcus multilocularis beta adrenergic receptor kinase 0.0129 0.6781 0.8733
Schistosoma mansoni serine/threonine-protein kinase 0.0092 0.3788 0.3788
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.009 0.3583 0.4614
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.009 0.3583 0.5
Loa Loa (eye worm) AGC/AKT protein kinase 0.0138 0.7518 0.7518
Schistosoma mansoni serine/threonine protein kinase 0.0129 0.6781 0.6781
Entamoeba histolytica protein kinase, putative 0.0138 0.7518 1
Toxoplasma gondii AGC kinase 0.0135 0.7313 0.5
Echinococcus multilocularis Glutaredoxin protein 5 0.0088 0.3447 0.4439
Giardia lamblia Kinase, AGC PKA 0.009 0.3583 0.5
Trypanosoma cruzi Protein kinase B 0.0092 0.3788 1
Trichomonas vaginalis AGC family protein kinase 0.0138 0.7518 1
Trichomonas vaginalis AGC family protein kinase 0.0138 0.7518 1
Brugia malayi Protein kinase domain containing protein 0.0138 0.7518 0.7518
Trichomonas vaginalis AGC family protein kinase 0.0138 0.7518 1
Echinococcus multilocularis nervana 2 0.0088 0.3447 0.4439
Trypanosoma brucei rac serine-threonine kinase, putative 0.0138 0.7518 0.5
Echinococcus granulosus G protein coupled receptor kinase 1 0.0102 0.4546 0.5855
Trichomonas vaginalis AGC family protein kinase 0.0049 0.0205 0.0273
Echinococcus granulosus serine threonine protein kinase nrc 0.009 0.3583 0.4614
Echinococcus granulosus serine/threonine protein kinase 0.0092 0.3788 0.4878
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0141 0.7765 1
Echinococcus granulosus nervana 2 0.0088 0.3447 0.4439
Brugia malayi p70 ribosomal S6 kinase beta 0.0135 0.7313 0.7313
Trichomonas vaginalis AGC family protein kinase 0.0138 0.7518 1
Trichomonas vaginalis AGC family protein kinase 0.0138 0.7518 1
Echinococcus granulosus nervana 2 0.0088 0.3447 0.4439
Schistosoma mansoni serine/threonine-protein kinase 0.0092 0.3788 0.3788
Schistosoma mansoni serine/threonine protein kinase 0.0129 0.6781 0.6781
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0141 0.7765 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.009 0.3583 0.4614
Echinococcus granulosus beta-adrenergic receptor kinase 0.0129 0.6781 0.8733
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0129 0.6781 0.6781
Entamoeba histolytica protein kinase 2, putative 0.009 0.3583 0.4765
Entamoeba histolytica PH domain containing protein kinase, putative 0.0092 0.3788 0.5038
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.0141 0.7765 0.7765
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0092 0.3788 1
Entamoeba histolytica protein kinase, putative 0.0138 0.7518 1
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0141 0.7765 0.7765
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0141 0.7765 0.7765
Schistosoma mansoni serine/threonine protein kinase 0.0168 1 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0135 0.7313 0.7313
Echinococcus multilocularis nervana 2 0.0088 0.3447 0.4439
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0088 0.3447 0.4439
Trichomonas vaginalis AGC family protein kinase 0.0138 0.7518 1
Trichomonas vaginalis AGC family protein kinase 0.0138 0.7518 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0092 0.3788 0.5038
Echinococcus granulosus Glutaredoxin protein 5 0.0088 0.3447 0.4439
Echinococcus multilocularis rac serine:threonine kinase 0.0092 0.3788 0.4878
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0168 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0088 0.3447 0.4439

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.36 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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