TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.464 | Formula: C22H23N7O2
H donors: 3 H acceptors: 4 LogP: 1.15 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Nc1ccc2c(c1)nc(o2)c1cc(cnc1N)c1cnn(c1)C1CCNCC1
InChi: 1S/C22H23N7O2/c1-13(30)27-16-2-3-20-19(9-16)28-22(31-20)18-8-14(10-25-21(18)23)15-11-26-29(12-15)17-4-6-24-7-5-17/h2-3,8-12,17,24H,4-7H2,1H3,(H2,23,25)(H,27,30)
InChiKey: XKXYRXXCVLIHQY-UHFFFAOYSA-N

Network

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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

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Clustering layers

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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	MET proto-oncogene, receptor tyrosine kinase	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 granulosus	beta-adrenergic receptor 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
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
Echinococcus multilocularis	G protein coupled receptor kinase 1	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
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
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
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	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 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
Echinococcus granulosus	G protein coupled receptor kinase 1	Get druggable targets OG5_131467	All targets in OG5_131467
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 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_131467	All targets in OG5_131467
Echinococcus multilocularis	beta adrenergic receptor 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

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	conserved hypothetical protein	0.0027	0.1371	0.5
Schistosoma mansoni	hypothetical protein	0.0012	0.0452	0.0217
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0167	1	1
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.014	0.833	0.8289
Brugia malayi	hypothetical protein	0.0027	0.1371	0.1159
Schistosoma mansoni	regulator of G protein signaling	0.0027	0.1371	0.1159
Echinococcus multilocularis	plexin a4	0.0025	0.1227	0.122
Echinococcus multilocularis	regulator of G protein signaling 3	0.0027	0.1371	0.1398
Brugia malayi	plexin A	0.0025	0.1227	0.1011
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.014	0.833	1
Schistosoma mansoni	serine/threonine protein kinase	0.0167	1	1
Echinococcus granulosus	plexin a4	0.0025	0.1227	0.122
Brugia malayi	Plexin repeat family protein	0.0021	0.0991	0.0769
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0027	0.1371	0.1159
Schistosoma mansoni	regulator of G protein signaling	0.0027	0.1371	0.1159
Brugia malayi	regulator of G-protein signaling rgs-7	0.0027	0.1371	0.1159
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0128	0.7595	0.9092
Echinococcus multilocularis	regulator of G protein signaling 7	0.0027	0.1371	0.1398
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0128	0.7595	0.7536
Loa Loa (eye worm)	plexin A	0.0025	0.1227	0.1011
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.0101	0.5925	0.7027
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0027	0.1371	0.1159
Schistosoma mansoni	axis inhibition protein axin	0.0027	0.1371	0.1159
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0027	0.1371	0.1398
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.1371	0.5
Schistosoma mansoni	plexin	0.0012	0.0452	0.0217
Entamoeba histolytica	hypothetical protein	0.0027	0.1371	1
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.014	0.833	0.8289
Schistosoma mansoni	regulator of G protein signaling	0.0027	0.1371	0.1159
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.1371	0.5
Brugia malayi	A-kinase anchor protein 10, precursor	0.0027	0.1371	0.1159
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.1371	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1371	0.1159
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0027	0.1371	0.1159
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0027	0.1371	0.1159
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0027	0.1371	0.1159
Entamoeba histolytica	hypothetical protein	0.0027	0.1371	1
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0027	0.1371	0.5
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0027	0.1371	0.1159
Loa Loa (eye worm)	RGS-3 protein	0.0027	0.1371	0.1159
Echinococcus granulosus	regulator of G protein signaling 3	0.0027	0.1371	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0452	0.0217
Echinococcus multilocularis	axis inhibition protein axin	0.0027	0.1371	0.1398
Schistosoma mansoni	serine/threonine protein kinase	0.0128	0.7595	0.7536
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1371	0.1159
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.014	0.833	0.8289
Onchocerca volvulus		0.0021	0.0991	1
Echinococcus multilocularis	regulator of G protein signaling	0.0027	0.1371	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0991	0.0769
Echinococcus granulosus	G protein coupled receptor kinase 1	0.0101	0.5925	0.7027
Echinococcus granulosus	regulator of G protein signaling 3	0.0027	0.1371	0.1398
Echinococcus granulosus	expressed protein	0.0027	0.1371	0.1398
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.014	0.833	1
Echinococcus multilocularis	regulator of G protein signaling 3	0.0027	0.1371	0.1398
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.1371	0.5
Echinococcus granulosus	Regulator of G protein signaling 20	0.0027	0.1371	0.1398
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1371	0.1159
Schistosoma mansoni	regulator of G protein signaling	0.0027	0.1371	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1371	0.1159
Schistosoma mansoni	z-protein (S1r protein)	0.0027	0.1371	0.1159
Echinococcus multilocularis	axis inhibition protein axin	0.0027	0.1371	0.1398
Brugia malayi	PXA domain containing protein	0.0027	0.1371	0.1159
Brugia malayi	hypothetical protein	0.0027	0.1371	0.1159
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.1371	0.5
Echinococcus granulosus	axis inhibition protein axin	0.0027	0.1371	0.1398
Brugia malayi	PXA domain containing protein	0.0027	0.1371	0.1159
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0128	0.7595	0.9092
Schistosoma mansoni	plexin	0.0021	0.0991	0.0769
Echinococcus multilocularis	expressed protein	0.0027	0.1371	0.1398
Echinococcus granulosus	regulator of G protein signaling 7	0.0027	0.1371	0.1398
Echinococcus granulosus	regulator of G protein signaling 7	0.0027	0.1371	0.1398
Echinococcus multilocularis	regulator of G protein signaling 7	0.0027	0.1371	0.1398
Schistosoma mansoni	axis inhibition protein axin	0.0027	0.1371	0.1159
Brugia malayi	regulator of G-protein signaling egl-10	0.0027	0.1371	0.1159
Schistosoma mansoni	serine/threonine protein kinase	0.0128	0.7595	0.7536
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1371	0.1159
Schistosoma mansoni	regulator of G protein signaling	0.0027	0.1371	0.1159
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1371	0.1159
Entamoeba histolytica	hypothetical protein	0.0027	0.1371	1
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0027	0.1371	0.1398
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0027	0.1371	0.1398
Echinococcus granulosus	axis inhibition protein axin	0.0027	0.1371	0.1398
Loa Loa (eye worm)	PXA domain-containing protein	0.0027	0.1371	0.1159

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.54 uM	Inhibition of recombinant c-Met by time resolved-fluorescence resonance energy transfer analysis	ChEMBL.	22579487
IC50 (binding)	= 3.06 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
IC50 (binding)	= 3.22 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

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: CHEMBL2032299

Bibliographic References

2 literature references were 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 1696754