TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.396 | Formula: C17H22N6O
H donors: 3 H acceptors: 2 LogP: 2.28 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: NCCNc1nc2ccnn2c(c1C)Nc1ccc(cc1)OCC
InChi: 1S/C17H22N6O/c1-3-24-14-6-4-13(5-7-14)21-17-12(2)16(19-11-9-18)22-15-8-10-20-23(15)17/h4-8,10,21H,3,9,11,18H2,1-2H3,(H,19,22)
InChiKey: WORGLDYCNXLSNH-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	mitogen-activated protein kinase-activated protein kinase 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	MAP kinase activated protein kinase 2	Get druggable targets OG5_131483	All targets in OG5_131483
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	Get druggable targets OG5_131483	All targets in OG5_131483
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_131483	All targets in OG5_131483
Schistosoma japonicum	ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative	Get druggable targets OG5_131483	All targets in OG5_131483
Brugia malayi	map kinase activated protein kinase protein 2	Get druggable targets OG5_131483	All targets in OG5_131483
Echinococcus granulosus	MAP kinase activated protein kinase 2	Get druggable targets OG5_131483	All targets in OG5_131483

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase-activated protein kinase 2	370 aa	303 aa	26.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0018	0.023	0.0215
Echinococcus multilocularis	GPCR, family 2	0.0018	0.023	0.0215
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Echinococcus granulosus	lamin	0.0031	0.0508	0.0493
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0217	0.4602	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0016	0.0197	0.031
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.023	0.0215
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.1077	0.2245
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.023	0.0215
Schistosoma mansoni	lamin	0.0031	0.0508	0.0493
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.023	0.0383
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.023	0.0215
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.023	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0685	0.1378
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0464	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.023	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0149	0.0199
Echinococcus multilocularis	dnaJ subfamily B	0.0464	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.023	0.0383
Schistosoma mansoni	hypothetical protein	0.0013	0.0119	0.0104
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0069	0.1352	0.1338
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0508	0.0493
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Brugia malayi	hypothetical protein	0.0029	0.0465	0.0898
Brugia malayi	CXXC zinc finger family protein	0.0033	0.0552	0.109
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.0465	0.5
Echinococcus granulosus	cpg binding protein	0.0034	0.0593	0.0578
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0465	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0197	0.0304
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Schistosoma mansoni	hypothetical protein	0.0018	0.023	0.0215
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0465	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0	0.5
Leishmania major	hypothetical protein, conserved	0.0029	0.0465	0.5
Brugia malayi	intermediate filament protein	0.0031	0.0508	0.0994
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0508	0.0989
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0685	0.1383
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Trichomonas vaginalis	helicase, putative	0.0007	0	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.0552	0.1085
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Echinococcus granulosus	GPCR family 2	0.0018	0.023	0.0215
Schistosoma mansoni	cpg binding protein	0.0034	0.0593	0.0578
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0465	0.5
Schistosoma mansoni	cpg binding protein	0.0033	0.0552	0.0537
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0508	0.0989
Echinococcus multilocularis	lamin	0.0031	0.0508	0.0493
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0013	0.0119	0.0104
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Echinococcus multilocularis	musashi	0.0031	0.0508	0.0493
Schistosoma mansoni	serine/threonine protein kinase	0.0217	0.4602	0.4594
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0465	0.0892
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0508	0.0989
Onchocerca volvulus		0.0033	0.0552	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0465	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.1077	0.2245
Loa Loa (eye worm)	hypothetical protein	0.0057	0.1077	0.224
Schistosoma mansoni	hypothetical protein	0.0018	0.023	0.0215
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0162	0.0226
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0062	0.119	1
Brugia malayi	map kinase activated protein kinase protein 2	0.0217	0.4602	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0013	0.0119	0.0104
Schistosoma mansoni	cpg binding protein	0.0034	0.0593	0.0578
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0217	0.4602	0.4594
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0015	0.0162	0.0146
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.1077	0.224
Echinococcus multilocularis	cpg binding protein	0.0034	0.0593	0.0578
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0059	0.0044
Brugia malayi	hypothetical protein	0.0018	0.0243	0.041
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0217	0.4602	0.4594
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0059	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0149	0.0199
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0508	0.0994
Echinococcus granulosus	lamin dm0	0.0031	0.0508	0.0493
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.023	0.0377
Schistosoma mansoni	hypothetical protein	0.0039	0.0685	0.067
Schistosoma mansoni	hypothetical protein	0.0018	0.023	0.0215
Loa Loa (eye worm)	hypothetical protein	0.003	0.0496	0.0962
Plasmodium vivax	ataxin-2 like protein, putative	0.0029	0.0465	0.5
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0015	0.0162	0.0146
Schistosoma mansoni	lamin	0.0031	0.0508	0.0493
Echinococcus granulosus	intermediate filament protein	0.0031	0.0508	0.0493
Echinococcus multilocularis	lamin dm0	0.0031	0.0508	0.0493

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.5 uM	Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter	ChEMBL.	22746295

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: CHEMBL2163979

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 1678105