Detailed information for compound 1826236

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.48 | Formula: C22H25N7O
  • H donors: 2 H acceptors: 3 LogP: 2.1 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncc(cc1c1nc2c(o1)ccc(c2)N(C)C)c1cnn(c1)C1CCNCC1
  • InChi: 1S/C22H25N7O/c1-28(2)17-3-4-20-19(10-17)27-22(30-20)18-9-14(11-25-21(18)23)15-12-26-29(13-15)16-5-7-24-8-6-16/h3-4,9-13,16,24H,5-8H2,1-2H3,(H2,23,25)
  • InChiKey: STHAFSMHLFJSMB-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/GRK protein 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
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/GRK 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 granulosus 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
Schistosoma japonicum G protein-coupled receptor kinase 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
Schistosoma mansoni serine/threonine protein kinase 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
Schistosoma japonicum G protein-coupled receptor kinase 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
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 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
Schistosoma mansoni serine/threonine protein kinase 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
Schistosoma japonicum hypothetical protein 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
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0047 0.1587 0.2796
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.01 0.4789 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0035 0.0851 0.5364
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0047 0.1587 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0782 0.0514
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0495 0.0356
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0047 0.1587 0.2796
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1032 0.1562
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0101 0.4837 0.4652
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0047 0.1587 0.2533
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0892 0.1248
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0345 0.0019
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0035 0.0851 0.1157
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0035 0.0851 0.1157
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1587 0.281
Loa Loa (eye worm) phosphatidylinositol 3 0.0165 0.8792 0.9924
Trichomonas vaginalis PIKK family atypical protein kinase 0.0041 0.119 0.1918
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.008 0.358 0.7281
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0479 0.032
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0338 0.0005
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1032 0.1562
Entamoeba histolytica hypothetical protein 0.008 0.358 0.7281
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0693 0.0803
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0185 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.01 0.4789 0.5221
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.014 0.7209 0.8065
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0035 0.0851 0.1141
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0479 0.032
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0185 1 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0038 0.1034 0.6514
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.01 0.4789 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.2704 0.2772
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0892 0.1248
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0128 0.6484 0.7213
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.01 0.4789 1
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.014 0.7209 0.7109
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1032 0.1562
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0047 0.1587 0.146
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0338 0.0005
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0094 0.4438 0.9212
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1587 0.281
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0167 0.8856 1
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0167 0.8856 1
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0345 0.0019
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.014 0.7209 0.8065
Schistosoma mansoni serine/threonine protein kinase 0.0167 0.8856 0.8815
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0345 0.0019
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1032 0.1562
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.01 0.4789 1
Echinococcus granulosus beta-adrenergic receptor kinase 0.0128 0.6484 0.6359
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0047 0.1587 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0047 0.1587 0.1287
Echinococcus granulosus G protein coupled receptor kinase 1 0.0101 0.4837 0.4652
Giardia lamblia GTOR 0.0047 0.1587 0.9047
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.01 0.4789 1
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.014 0.7209 0.8065
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0495 0.0356
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0892 0.1248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1032 0.1562
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0047 0.1587 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0038 0.1034 0.1243
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0345 0.0019
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0047 0.1587 0.1287
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0495 0.0356
Loa Loa (eye worm) phosphatidylinositol 3 0.003 0.0501 0.0184
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0892 0.1248
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0069 0.2936 0.5839
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0892 0.1248
Echinococcus multilocularis G protein coupled receptor kinase 6 0.014 0.7209 0.7109
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.005 0.1728 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0066 0.2704 0.2444
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0338 0.0005
Echinococcus multilocularis beta adrenergic receptor kinase 0.0128 0.6484 0.6359
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0046 0.1496 0.2591
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0066 0.2704 0.2772
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0635 0.0671
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.01 0.4789 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0035 0.0851 0.1141
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0345 0.0019
Schistosoma mansoni serine/threonine protein kinase 0.0128 0.6484 0.6359
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0066 0.2704 0.2444
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0024 0.0156 0.0985
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0892 0.1248
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0085 0.3908 0.4187
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0069 0.2936 0.5839
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0047 0.1587 0.1287
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0035 0.0851 0.0596
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0338 0.0005
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0035 0.0851 0.0525
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0047 0.1587 0.2533
Schistosoma mansoni serine/threonine protein kinase 0.0128 0.6484 0.6359
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1587 0.281
Loa Loa (eye worm) phosphatidylinositol 3 0.0047 0.1587 0.146
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0345 0.0019
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0035 0.0851 0.0817
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0047 0.1587 1
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0027 0.0345 0.0019
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0035 0.0851 0.1157
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0892 0.1248
Toxoplasma gondii target of rapamycin (TOR), putative 0.0036 0.0892 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.76 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) = 8.27 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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