TDR Targets

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

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	Get druggable targets OG5_130334	All targets in OG5_130334
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
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	[G-protein-coupledreceptor] 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
Echinococcus multilocularis	beta adrenergic receptor 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 mansoni	serine/threonine 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)	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	G protein-coupled receptor kinase 1, putative	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
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
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
Loa Loa (eye worm)	AGC/GRK/BARK 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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0035	0.0851	0.1157
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.014	0.7209	0.7109
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0185	1	1
Entamoeba histolytica	hypothetical protein	0.008	0.358	0.7281
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.1032	0.1562
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0345	0.0019
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.01	0.4789	1
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0066	0.2704	0.2444
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.01	0.4789	1
Schistosoma mansoni	serine/threonine protein kinase	0.0167	0.8856	0.8815
Trypanosoma cruzi	target of rapamycin kinase 3	0.0038	0.1034	0.1243
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.008	0.358	0.7281
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0338	0.0005
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.1587	0.281
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0345	0.0019
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0047	0.1587	0.1287
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0047	0.1587	0.146
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
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0047	0.1587	0.1287
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0047	0.1587	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.003	0.0501	0.0184
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0693	0.0803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.0338	0.0005
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.014	0.7209	0.8065
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.014	0.7209	0.8065
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0047	0.1587	0.2796
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0027	0.0345	0.0019
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0047	0.1587	1
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.014	0.7209	0.7109
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0047	0.1587	0.2533
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0035	0.0851	0.0596
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
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0128	0.6484	0.6359
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0046	0.1496	0.2591
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
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0024	0.0156	0.0985
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0479	0.032
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0782	0.0514
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.01	0.4789	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0041	0.119	0.1918
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.014	0.7209	0.8065
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0185	1	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.01	0.4789	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0066	0.2704	0.2444
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0035	0.0851	0.1157
Giardia lamblia	GTOR	0.0047	0.1587	0.9047
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0069	0.2936	0.5839
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0036	0.0892	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0035	0.0851	0.5364
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.0101	0.4837	0.4652
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.01	0.4789	0.5221
Echinococcus granulosus	G protein coupled receptor kinase 1	0.0101	0.4837	0.4652
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0035	0.0851	0.1141
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0035	0.0851	0.1157
Schistosoma mansoni	serine/threonine protein kinase	0.0128	0.6484	0.6359
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0892	0.1248
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0047	0.1587	0.2796
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0892	0.1248
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0047	0.1587	0.1287
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0495	0.0356
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0035	0.0851	0.0525
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0047	0.1587	1
Schistosoma mansoni	serine/threonine protein kinase	0.0128	0.6484	0.6359
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0167	0.8856	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0047	0.1587	0.146
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0892	0.1248
Loa Loa (eye worm)	hypothetical protein	0.0066	0.2704	0.2772
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0345	0.0019
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0069	0.2936	0.5839
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.005	0.1728	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0165	0.8792	0.9924
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0167	0.8856	1
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	0.0027	0.0338	0.0005
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
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0038	0.1034	0.6514
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0035	0.0851	0.1141
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0047	0.1587	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0635	0.0671
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0094	0.4438	0.9212
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0495	0.0356
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.01	0.4789	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.1032	0.1562
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0066	0.2704	0.2772
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0345	0.0019
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0085	0.3908	0.4187
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
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0035	0.0851	0.0817
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0495	0.0356
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0047	0.1587	0.2533
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0345	0.0019
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0892	0.1248
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0047	0.1587	0.281

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

ChEMBL: CHEMBL2078645

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1673006