TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 327.427 | Formula: C17H25N7
H donors: 4 H acceptors: 3 LogP: 2.18 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N[C@@H]1CC[C@H](CC1)CNc1nccc(n1)Nc1n[nH]c(c1)C1CC1
InChi: 1S/C17H25N7/c18-13-5-1-11(2-6-13)10-20-17-19-8-7-15(22-17)21-16-9-14(23-24-16)12-3-4-12/h7-9,11-13H,1-6,10,18H2,(H3,19,20,21,22,23,24)/t11-,13-
InChiKey: TUBDCTXNBUJRCI-AULYBMBSSA-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 1	Starlite/ChEMBL	References
Homo sapiens	p21 protein (Cdc42/Rac)-activated kinase 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

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

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
Echinococcus multilocularis	neural Wiskott Aldrich syndrome protein	0.0038	0.0704	0.0623
Onchocerca volvulus		0.0056	0.1087	1
Schistosoma mansoni	cpg binding protein	0.0036	0.0659	0.0659
Loa Loa (eye worm)	mbt repeat family protein	0.0056	0.1087	0.1981
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0064	0.125	0.1174
Schistosoma mansoni	wiskott-aldrich syndrome protein	0.0038	0.0704	0.0704
Schistosoma mansoni	sex comb on midleg homolog	0.0056	0.1087	0.1087
Echinococcus multilocularis	cpg binding protein	0.0036	0.0659	0.0578
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.013	0.0044
Loa Loa (eye worm)	STE/STE20/PAKA protein kinase	0.0027	0.0475	0.0714
Schistosoma mansoni	protein kinase	0.0038	0.0704	0.0704
Entamoeba histolytica	protein kinase, putative	0.0064	0.1268	1
Echinococcus multilocularis	PAK box P21 Rho binding	0.0038	0.0704	0.0623
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0475	0.0475
Trichomonas vaginalis	STE family protein kinase	0.0064	0.1268	1
Echinococcus granulosus	serine:threonine protein kinase PAK 1	0.0026	0.0459	0.0376
Trichomonas vaginalis	STE family protein kinase	0.0064	0.1268	1
Brugia malayi	P21-Rho-binding domain containing protein	0.0038	0.0704	0.1193
Brugia malayi	CXXC zinc finger family protein	0.0034	0.0619	0.1017
Echinococcus granulosus	serine:threonine protein kinase PAK 4	0.0202	0.417	0.4119
Brugia malayi	mbt repeat family protein	0.0056	0.1087	0.1985
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0064	0.1268	0.1192
Schistosoma mansoni	protein kinase	0.0064	0.1268	0.1268
Loa Loa (eye worm)	hypothetical protein	0.0064	0.125	0.2318
Echinococcus granulosus	neural Wiskott Aldrich syndrome protein	0.0038	0.0704	0.0623
Schistosoma mansoni	hypothetical protein	0.034	0.7063	0.7063
Schistosoma mansoni	serine/threonine protein kinase	0.0027	0.0475	0.0475
Schistosoma mansoni	cpg binding protein	0.0034	0.0619	0.0619
Schistosoma mansoni	hypothetical protein	0.0038	0.0704	0.0704
Loa Loa (eye worm)	STE/STE20/PAKB protein kinase	0.024	0.4964	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1253	0.2323
Echinococcus multilocularis	serine:threonine protein kinase PAK 4	0.0202	0.417	0.4119
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0071	0.1413	0.1413
Brugia malayi	serine/threonine-protein kinase PAK 7	0.024	0.4964	1
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.022	0.4547	0.45
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.022	0.4547	0.45
Schistosoma mansoni	hypothetical protein	0.0038	0.0704	0.0704
Echinococcus multilocularis	polycomb protein SCMH1	0.0056	0.1087	0.1009
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0056	0.1087	0.1087
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0064	0.125	0.1174
Echinococcus granulosus	histone acetyltransferase MYST2	0.0064	0.125	0.1174
Trichomonas vaginalis	conserved hypothetical protein	0.0064	0.1253	0.9869
Trichomonas vaginalis	STE family protein kinase	0.0064	0.1268	1
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0064	0.1268	0.1192
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.013	0.0044
Entamoeba histolytica	p21-activated kinase	0.0064	0.1268	1
Loa Loa (eye worm)	P21-Rho-binding domain-containing protein	0.0038	0.0704	0.1188
Trichomonas vaginalis	STE family protein kinase	0.0038	0.072	0.5418
Echinococcus granulosus	polycomb protein SCMH1	0.0056	0.1087	0.1009
Echinococcus granulosus	PAK box P21 Rho binding	0.0038	0.0704	0.0623
Echinococcus granulosus	p21 activated protein kinase 1 Dpak1	0.0064	0.1268	0.1192
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0064	0.125	0.1174
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0087	0.0087
Echinococcus granulosus	serine:threonine protein kinase PAK 3	0.0064	0.1268	0.1192
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0064	0.1253	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1087	0.1981
Schistosoma mansoni	protein kinase	0.0064	0.1268	0.1268
Brugia malayi	P21-Rho-binding domain containing protein	0.0038	0.0704	0.1193
Echinococcus granulosus	3'partial\|serine:threonine protein kinase PAK 2	0.0038	0.0704	0.0623
Echinococcus multilocularis	p21 activated protein kinase 1 Dpak1	0.0064	0.1268	0.1192
Brugia malayi	Protein kinase domain	0.0064	0.1268	0.236
Entamoeba histolytica	protein kinase, putative	0.0038	0.072	0.0277
Schistosoma mansoni	protein kinase	0.0038	0.072	0.072
Schistosoma mansoni	sex comb on midleg homolog	0.0056	0.1087	0.1087
Brugia malayi	WH1 domain containing protein	0.0038	0.0704	0.1193
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0056	0.1087	1
Trichomonas vaginalis	mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative	0.0027	0.0475	0.3372
Trypanosoma cruzi	p21-activated kinase 3, putative	0.0027	0.0475	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0038	0.0704	0.0704
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0064	0.125	0.2322
Schistosoma mansoni	tyrosine kinase	0.0038	0.0704	0.0704
Trichomonas vaginalis	STE family protein kinase	0.0064	0.1268	1
Entamoeba histolytica	protein kinase, putative	0.0038	0.072	0.0277
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0012	0.0012
Echinococcus multilocularis	serine:threonine protein kinase PAK 3	0.0064	0.1268	0.1192
Trypanosoma cruzi	STE/STE20 serine/threonine-protein kinase, putative	0.0027	0.0475	0.5
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0064	0.125	0.125
Loa Loa (eye worm)	MBCTL1	0.0064	0.125	0.2318
Loa Loa (eye worm)	STE/STE20/PAKA protein kinase	0.0027	0.0475	0.0714
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0034	0.0619	0.1012
Entamoeba histolytica	protein kinase, putative	0.0038	0.072	0.0277
Schistosoma mansoni	hypothetical protein	0.0038	0.0704	0.0704
Brugia malayi	mbt repeat family protein	0.0056	0.1087	0.1985
Echinococcus granulosus	cpg binding protein	0.0036	0.0659	0.0578
Echinococcus granulosus	SAM and MBT domain containing protein	0.0056	0.1087	0.1009
Giardia lamblia	Kinase, STE STE20	0.0064	0.1268	0.5
Echinococcus multilocularis	PAK box P21 Rho binding	0.0038	0.072	0.0639
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0056	0.1087	0.1009
Schistosoma mansoni	cpg binding protein	0.0036	0.0659	0.0659
Brugia malayi	p21/Cdc42/Rac1-activated kinase	0.0027	0.0475	0.0719

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	= 83 ml/mg/kg	Plasma clearance in mouse at 2 mg/kg, iv administered as bolus dose	ChEMBL.	26030457
IC50 (binding)	= 2.2 uM	Inhibition of PAK1 in human EBC1 cells assessed as inhibition of MEK phosphorylation at S298 after 2 hrs by HTRF assay	ChEMBL.	26030457
Ki (binding)	= 26 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
Ki (binding)	= 38 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
Ratio (binding)	= 105	Ratio for inhibition of PAK1-mediated MEK phosphorylation at S298 in human EBC1 cells to inhibition of human recombinant PAK1 kinase domain 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: CHEMBL3580962

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 1940858