TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 313.401 | Formula: C16H23N7
H donors: 4 H acceptors: 3 LogP: 1.99 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N[C@@H]1CC[C@H](CC1)Nc1nccc(n1)Nc1n[nH]c(c1)C1CC1
InChi: 1S/C16H23N7/c17-11-3-5-12(6-4-11)19-16-18-8-7-14(21-16)20-15-9-13(22-23-15)10-1-2-10/h7-12H,1-6,17H2,(H3,18,19,20,21,22,23)/t11-,12-
InChiKey: AONLJIQJHRPQBZ-HAQNSBGRSA-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	p21 protein (Cdc42/Rac)-activated kinase 4	Starlite/ChEMBL	References
Homo sapiens	p21 protein (Cdc42/Rac)-activated kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Loa Loa (eye worm)	STE/STE20/PAKA protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Brugia malayi	serine/threonine-protein kinase PAK 7	Get druggable targets OG5_131977	All targets in OG5_131977
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Candida albicans	likely signal transduction kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Candida albicans	likely signal transduction kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Brugia malayi	p21/Cdc42/Rac1-activated kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus granulosus	serine:threonine protein kinase PAK 3	Get druggable targets OG5_127124	All targets in OG5_127124
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus granulosus	serine:threonine protein kinase PAK 1	Get druggable targets OG5_127124	All targets in OG5_127124
Entamoeba histolytica	p21-activated kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Loa Loa (eye worm)	STE/STE20/PAKA protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus granulosus	p21 activated protein kinase 1 Dpak1	Get druggable targets OG5_127124	All targets in OG5_127124
Trypanosoma cruzi	STE/STE20 serine/threonine-protein kinase, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus multilocularis	serine:threonine protein kinase PAK 4	Get druggable targets OG5_131977	All targets in OG5_131977
Schistosoma mansoni	protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus granulosus	serine:threonine protein kinase PAK 4	Get druggable targets OG5_131977	All targets in OG5_131977
Trypanosoma cruzi	p21-activated kinase 3, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	Serine/threonine-protein kinase PAK 3, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus granulosus	serine:threonine protein kinase PAK 3	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	Serine/threonine-protein kinase PAK 1, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	Serine/threonine-protein kinase PAK 3, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus multilocularis	p21 activated protein kinase 1 Dpak1	Get druggable targets OG5_127124	All targets in OG5_127124
Candida albicans	serine-threonine kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Giardia lamblia	Kinase, STE STE20	Get druggable targets OG5_127124	All targets in OG5_127124
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	Serine/threonine-protein kinase pak-1, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127124	All targets in OG5_127124
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	IPR000095,PAK-box/P21-Rho-binding;IPR011026,Wiscott-Aldrich syndrome, C-terminal,domain-containing	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	ko:K04409 p21-activated kinase 1, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing	Get druggable targets OG5_127124	All targets in OG5_127124
Brugia malayi	Protein kinase domain	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma japonicum	Serine/threonine-protein kinase STE20, putative	Get druggable targets OG5_127124	All targets in OG5_127124
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Candida albicans	serine-threonine kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Schistosoma mansoni	protein kinase	Get druggable targets OG5_127124	All targets in OG5_127124
Loa Loa (eye worm)	STE/STE20/PAKB protein kinase	Get druggable targets OG5_131977	All targets in OG5_131977

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
Loa Loa (eye worm)	transcription factor SMAD2	0.014	0.5686	0.5686
Brugia malayi	p21/Cdc42/Rac1-activated kinase	0.0027	0.0761	0.0761
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0885	1
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0064	0.2394	0.2862
Schistosoma mansoni	hypothetical protein	0.0199	0.8238	1
Loa Loa (eye worm)	STE/STE20/PAKA protein kinase	0.0027	0.0761	0.0761
Trichomonas vaginalis	mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative	0.0027	0.0761	0.3179
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0761	0.0924
Loa Loa (eye worm)	hypothetical protein	0.004	0.1337	0.1337
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0404	0.0404
Entamoeba histolytica	p21-activated kinase	0.0064	0.2394	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0015	0.0015
Echinococcus granulosus	serine:threonine protein kinase PAK 1	0.0026	0.0729	0.0871
Schistosoma mansoni	tyrosine kinase	0.0038	0.1233	0.1497
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0761	0.0924
Brugia malayi	MH1 domain containing protein	0.001	0.0015	0.0015
Leishmania major	hypothetical protein, conserved	0.003	0.0885	1
Echinococcus granulosus	3'partial\|serine:threonine protein kinase PAK 2	0.0038	0.1233	0.1474
Schistosoma mansoni	hypothetical protein	0.0038	0.1233	0.1497
Brugia malayi	hypothetical protein	0.003	0.0885	0.0885
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0015	0.0017
Schistosoma mansoni	hypothetical protein	0.004	0.1337	0.1623
Schistosoma mansoni	wiskott-aldrich syndrome protein	0.0038	0.1233	0.1497
Schistosoma mansoni	hypothetical protein	0.0013	0.0176	0.0214
Brugia malayi	Protein kinase domain	0.0064	0.2394	0.2394
Trypanosoma cruzi	p21-activated kinase 3, putative	0.0027	0.0761	0.8603
Brugia malayi	Smad1	0.001	0.0015	0.0015
Trypanosoma cruzi	STE/STE20 serine/threonine-protein kinase, putative	0.0027	0.0761	0.8603
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0885	1
Echinococcus granulosus	neural Wiskott Aldrich syndrome protein	0.0038	0.1233	0.1474
Trichomonas vaginalis	conserved hypothetical protein	0.0064	0.2362	0.9866
Echinococcus multilocularis	p21 activated protein kinase 1 Dpak1	0.0064	0.2394	0.2862
Schistosoma mansoni	serine/threonine protein kinase	0.0038	0.1233	0.1497
Schistosoma mansoni	hypothetical protein	0.0019	0.0404	0.049
Schistosoma mansoni	Smad4	0.001	0.0015	0.0018
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.2141	0.2141
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0015	0.0017
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0885	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0404	0.049
Schistosoma mansoni	hypothetical protein	0.0038	0.1233	0.1497
Echinococcus multilocularis	PAK box P21 Rho binding	0.0038	0.1233	0.1474
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0404	0.0483
Echinococcus multilocularis	geminin	0.0199	0.8238	0.9846
Entamoeba histolytica	protein kinase, putative	0.0038	0.1265	0.5284
Entamoeba histolytica	protein kinase, putative	0.0038	0.1265	0.5284
Schistosoma mansoni	smad1 5 8 and	0.001	0.0015	0.0018
Echinococcus multilocularis	smad	0.001	0.0015	0.0017
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0885	1
Schistosoma mansoni	smad	0.001	0.0015	0.0018
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0064	0.2394	0.2862
Trichomonas vaginalis	STE family protein kinase	0.0064	0.2394	1
Entamoeba histolytica	protein kinase, putative	0.0038	0.1265	0.5284
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0404	0.0483
Entamoeba histolytica	hypothetical protein	0.0038	0.1233	0.515
Loa Loa (eye worm)	hypothetical protein	0.003	0.0885	0.0885
Brugia malayi	hypothetical protein	0.0019	0.0429	0.0429
Brugia malayi	MH1 domain containing protein	0.001	0.0015	0.0015
Brugia malayi	WH1 domain containing protein	0.0038	0.1233	0.1233
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.2141	0.2141
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0015	0.0015
Trichomonas vaginalis	STE family protein kinase	0.0064	0.2394	1
Echinococcus granulosus	serine:threonine protein kinase PAK 4	0.0202	0.8367	1
Echinococcus multilocularis	Smad4	0.001	0.0015	0.0017
Echinococcus granulosus	geminin	0.0199	0.8238	0.9846
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0013	0.0176	0.0211
Echinococcus granulosus	GPCR family 2	0.0019	0.0404	0.0483
Schistosoma mansoni	hypothetical protein	0.0199	0.8238	1
Entamoeba histolytica	hypothetical protein	0.0038	0.1233	0.515
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0885	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0404	0.049
Brugia malayi	MH2 domain containing protein	0.001	0.0015	0.0015
Loa Loa (eye worm)	MH2 domain-containing protein	0.014	0.5686	0.5686
Loa Loa (eye worm)	hypothetical protein	0.0064	0.2362	0.2362
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0404	0.0404
Loa Loa (eye worm)	P21-Rho-binding domain-containing protein	0.0038	0.1233	0.1233
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0404	0.0483
Brugia malayi	MH2 domain containing protein	0.001	0.0015	0.0015
Echinococcus multilocularis	PAK box P21 Rho binding	0.0038	0.1265	0.1512
Echinococcus granulosus	p21 activated protein kinase 1 Dpak1	0.0064	0.2394	0.2862
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0013	0.0176	0.0211
Loa Loa (eye worm)	Smad1	0.001	0.0015	0.0015
Schistosoma mansoni	protein kinase	0.0038	0.1265	0.1536
Trichomonas vaginalis	STE family protein kinase	0.0038	0.1265	0.5284
Echinococcus multilocularis	neural Wiskott Aldrich syndrome protein	0.0038	0.1233	0.1474
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0404	0.0404
Schistosoma mansoni	hypothetical protein	0.0038	0.1233	0.1497
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0404	0.0404
Brugia malayi	P21-Rho-binding domain containing protein	0.0038	0.1233	0.1233
Giardia lamblia	Kinase, STE STE20	0.0064	0.2394	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0015	0.0018
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0015	0.0017
Trichomonas vaginalis	STE family protein kinase	0.0064	0.2394	1
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.1337	0.1337
Schistosoma mansoni	protein kinase	0.0064	0.2394	0.2906
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.2141	0.2141
Schistosoma mansoni	protein kinase	0.0064	0.2394	0.2906
Schistosoma mansoni	smad1 5 8 and	0.001	0.0015	0.0018
Echinococcus granulosus	PAK box P21 Rho binding	0.0038	0.1233	0.1474
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0064	0.2394	0.2862
Brugia malayi	P21-Rho-binding domain containing protein	0.0038	0.1233	0.1233
Brugia malayi	MH2 domain containing protein	0.014	0.5686	0.5686
Schistosoma mansoni	protein kinase	0.0038	0.1233	0.1497
Schistosoma mansoni	hypothetical protein	0.0019	0.0404	0.049
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0404	0.0483
Loa Loa (eye worm)	hypothetical protein	0.0059	0.2141	0.2141
Loa Loa (eye worm)	STE/STE20/PAKA protein kinase	0.0027	0.0761	0.0761
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0885	1
Echinococcus multilocularis	serine:threonine protein kinase PAK 4	0.0202	0.8367	1
Echinococcus granulosus	Smad4	0.001	0.0015	0.0017
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0404	0.0483
Trichomonas vaginalis	STE family protein kinase	0.0064	0.2394	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0015	0.0017
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0885	1
Schistosoma mansoni	smad1 5 8 and	0.001	0.0015	0.0018
Entamoeba histolytica	protein kinase, putative	0.0064	0.2394	1
Echinococcus granulosus	smad	0.001	0.0015	0.0017
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0064	0.2394	0.2862

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 100 nM	Inhibition of human recombinant PAK4 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay	ChEMBL.	26030457
Ki (binding)	= 157 nM	Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay	ChEMBL.	26030457

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: CHEMBL3580961

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 1940857