Detailed information for compound 1673006

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.454 | Formula: C21H23N7O
  • H donors: 3 H acceptors: 3 LogP: 1.96 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1ccc2c(c1)nc(o2)c1cc(cnc1N)c1cnn(c1)C1CCNCC1
  • InChi: 1S/C21H23N7O/c1-23-15-2-3-19-18(9-15)27-21(29-19)17-8-13(10-25-20(17)22)14-11-26-28(12-14)16-4-6-24-7-5-16/h2-3,8-12,16,23-24H,4-7H2,1H3,(H2,22,25)
  • InChiKey: RDEKYROQCDTNPC-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
Echinococcus multilocularis G protein coupled receptor kinase 6 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 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
Schistosoma japonicum G protein-coupled receptor kinase 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_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/GRK protein kinase Get druggable targets OG5_130334 All targets in OG5_130334
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131467 All targets in OG5_131467
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 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
Echinococcus granulosus [G-protein-coupledreceptor] kinase Get druggable targets OG5_130334 All targets in OG5_130334
Schistosoma japonicum G protein-coupled receptor kinase 1, putative 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
Echinococcus granulosus beta-adrenergic receptor kinase Get druggable targets OG5_131467 All targets in OG5_131467
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 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
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 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
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0047 0.1587 1
Echinococcus multilocularis beta adrenergic receptor kinase 0.0128 0.6484 0.6359
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1032 0.1562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0495 0.0356
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.01 0.4789 0.5221
Loa Loa (eye worm) phosphatidylinositol 3 0.003 0.0501 0.0184
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0047 0.1587 0.2796
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.014 0.7209 0.8065
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0479 0.032
Loa Loa (eye worm) hypothetical protein 0.0066 0.2704 0.2772
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0345 0.0019
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0035 0.0851 0.0596
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0035 0.0851 0.5364
Schistosoma mansoni serine/threonine protein kinase 0.0167 0.8856 0.8815
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1587 0.281
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.01 0.4789 1
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0185 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0635 0.0671
Loa Loa (eye worm) phosphatidylinositol 3 0.0165 0.8792 0.9924
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0047 0.1587 0.2796
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0047 0.1587 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0047 0.1587 0.2533
Schistosoma mansoni serine/threonine protein kinase 0.0128 0.6484 0.6359
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0066 0.2704 0.2772
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.014 0.7209 0.7109
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0035 0.0851 0.1141
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0185 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0035 0.0851 0.1157
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0035 0.0851 0.1157
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0047 0.1587 1
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0693 0.0803
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1587 0.281
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.008 0.358 0.7281
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0495 0.0356
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.014 0.7209 0.8065
Giardia lamblia GTOR 0.0047 0.1587 0.9047
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.01 0.4789 1
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0128 0.6484 0.7213
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0047 0.1587 0.2533
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.01 0.4789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0892 0.1248
Echinococcus granulosus G protein coupled receptor kinase 1 0.0101 0.4837 0.4652
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0024 0.0156 0.0985
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.01 0.4789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1032 0.1562
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0046 0.1496 0.2591
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0038 0.1034 0.6514
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0167 0.8856 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0066 0.2704 0.2444
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.01 0.4789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0892 0.1248
Schistosoma mansoni serine/threonine protein kinase 0.0128 0.6484 0.6359
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0345 0.0019
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0892 0.1248
Trypanosoma cruzi target of rapamycin kinase 3 0.0038 0.1034 0.1243
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.005 0.1728 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0035 0.0851 0.0817
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0047 0.1587 0.1287
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0094 0.4438 0.9212
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0047 0.1587 0.1287
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0085 0.3908 0.4187
Toxoplasma gondii target of rapamycin (TOR), putative 0.0036 0.0892 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0035 0.0851 0.1157
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0167 0.8856 1
Echinococcus granulosus beta-adrenergic receptor kinase 0.0128 0.6484 0.6359
Loa Loa (eye worm) hypothetical protein 0.0034 0.0782 0.0514
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0345 0.0019
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
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0069 0.2936 0.5839
Entamoeba histolytica hypothetical protein 0.008 0.358 0.7281
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0495 0.0356
Trichomonas vaginalis PIKK family atypical protein kinase 0.0047 0.1587 0.281
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.01 0.4789 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0892 0.1248
Loa Loa (eye worm) phosphatidylinositol 3 0.0047 0.1587 0.146
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0338 0.0005
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0027 0.0345 0.0019
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 PIKK family atypical protein kinase 0.0038 0.1032 0.1562
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0892 0.1248
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0047 0.1587 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.1032 0.1562
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.014 0.7209 0.8065
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0066 0.2704 0.2444
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0041 0.119 0.1918
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0101 0.4837 0.4652
Echinococcus multilocularis G protein coupled receptor kinase 6 0.014 0.7209 0.7109
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0338 0.0005
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0047 0.1587 0.1287
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.0338 0.0005
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0345 0.0019
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0069 0.2936 0.5839
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0345 0.0019
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0047 0.1587 0.146

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.66 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) = 6.32 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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