TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 288.345 | Formula: C15H20N4O2
H donors: 3 H acceptors: 3 LogP: 1.6 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1CC[C@H](C1(C)C)Nc1c(cnn2c1ccc2)C(=O)N
InChi: 1S/C15H20N4O2/c1-15(2)11(5-6-12(15)20)18-13-9(14(16)21)8-17-19-7-3-4-10(13)19/h3-4,7-8,11-12,18,20H,5-6H2,1-2H3,(H2,16,21)/t11-,12-/m1/s1
InChiKey: NQMVPZBPGADIQN-VXGBXAGGSA-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	Janus kinase 2	Starlite/ChEMBL	References
Homo sapiens	Janus kinase 1	Starlite/ChEMBL	References
Homo sapiens	tyrosine kinase 2	Starlite/ChEMBL	References
Homo sapiens	Janus kinase 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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	TKL family protein kinase	0.0009	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0015	0.0177	0.0177
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.001	0.0026	1
Giardia lamblia	Kinase	0.0009	0	0.5
Schistosoma mansoni	protein kinase	0.001	0.0026	0.0026
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0016	0.0203	0.0203
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	protein tyrosine kinase, putative	0.0009	0	0.5
Onchocerca volvulus		0.0015	0.0177	1
Echinococcus multilocularis	tyrosine protein kinase shark	0.0015	0.0177	0.0177
Loa Loa (eye worm)	SRC-1	0.0015	0.0177	0.0177
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0351	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0015	0.0177	0.0177
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.001	0.0026	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0015	0.0177	0.0177
Echinococcus granulosus	tyrosine protein kinase Blk	0.0015	0.0177	0.0177
Giardia lamblia	Kinase, NEK	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0	0.5
Echinococcus granulosus	tyrosine protein kinase Srms	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Leishmania major	protein kinase, putative	0.001	0.0026	1
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Onchocerca volvulus		0.0015	0.0177	1
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Schistosoma mansoni	protein kinase	0.001	0.0026	0.0026
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0015	0.0177	0.0177
Onchocerca volvulus		0.0015	0.0177	1
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus granulosus	tyrosine kinase	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus granulosus	dual specificity testis-specific protein kinase	0.001	0.0026	0.0026
Schistosoma mansoni	protein kinase	0.001	0.0026	0.0026
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.001	0.0026	1
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus multilocularis	c src tyrosine kinase	0.0015	0.0177	0.0177
Brugia malayi	protein-tyrosine kinase	0.0015	0.0177	0.0177
Echinococcus multilocularis	tyrosine kinase	0.0015	0.0177	0.0177
Brugia malayi	Protein kinase domain containing protein	0.0015	0.0177	0.0177
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0015	0.0177	0.0177
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Onchocerca volvulus		0.0015	0.0177	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0015	0.0177	0.0177
Schistosoma mansoni	tyrosine kinase	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0009	0	0.5
Loa Loa (eye worm)	TK/ABL protein kinase	0.0015	0.0177	0.0177
Brugia malayi	Protein kinase domain containing protein	0.0015	0.0177	0.0177
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0015	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0177	0.0177
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0009	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0015	0.0177	0.0177
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0015	0.0177	0.0177
Loa Loa (eye worm)	TK/FER protein kinase	0.0015	0.0177	0.0177
Onchocerca volvulus		0.0015	0.0177	1
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0351	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Onchocerca volvulus		0.0015	0.0177	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Brugia malayi	SH2 domain containing protein	0.0015	0.0177	0.0177
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0	0.5
Echinococcus granulosus	tyrosine protein kinase shark	0.0015	0.0177	0.0177
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0015	0.0177	0.0177
Giardia lamblia	Protein 21.1	0.0009	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0015	0.0177	0.0177
Brugia malayi	Protein kinase domain containing protein	0.0015	0.0177	0.0177
Trypanosoma brucei	protein kinase, putative	0.001	0.0026	1
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus granulosus	c src tyrosine kinase	0.0015	0.0177	0.0177
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus multilocularis	activin receptor type	0.001	0.0026	0.0026
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0015	0.0177	0.0177
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0015	0.0177	0.0177
Loa Loa (eye worm)	TK protein kinase	0.0015	0.0177	0.0177
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0015	0.0177	0.0177
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.001	0.0026	1
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Plasmodium falciparum	protein kinase, putative	0.001	0.0026	1
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus granulosus	tyrosine kinase	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0015	0.0177	0.0177
Loa Loa (eye worm)	TK/FER protein kinase	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0015	0.0177	0.0177
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0015	0.0177	0.0177
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0015	0.0177	0.0177
Echinococcus granulosus	activin receptor type	0.001	0.0026	0.0026
Trichomonas vaginalis	br serine/threonine-protein kinase, putative	0.0009	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0015	0.0177	0.0177
Echinococcus multilocularis	dual specificity testis specific protein kinase	0.001	0.0026	0.0026
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	serine/threonine-protein kinase wnk, putative	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0015	0.0177	0.0177
Schistosoma mansoni	serine/threonine protein kinase	0.0351	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0015	0.0177	0.0177
Loa Loa (eye worm)	TK/FER protein kinase	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0015	0.0177	0.0177
Trichomonas vaginalis	STE family protein kinase	0.0009	0	0.5
Giardia lamblia	Kinase, NEK	0.0009	0	0.5
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0351	1	1
Trichomonas vaginalis	TK family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0015	0.0177	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0015	0.0177	0.0177
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0015	0.0177	0.0177
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0015	0.0177	0.0177
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0015	0.0177	0.0177
Brugia malayi	Protein kinase domain containing protein	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	protein kinase atn1, putative	0.0009	0	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.001	0.0026	0.1485
Plasmodium vivax	protein kinase, putative	0.0009	0	0.5
Brugia malayi	SRC-1	0.0015	0.0177	0.0177
Brugia malayi	Tyrosine-protein kinase abl-1	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0	0.5
Brugia malayi	SH2 domain containing protein	0.0015	0.0177	0.0177
Trichomonas vaginalis	serine-threonine protein kinase, putative	0.0009	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5
Brugia malayi	hypothetical protein	0.0015	0.0177	0.0177
Trichomonas vaginalis	AGC family protein kinase	0.0009	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0015	0.0177	0.0177
Trichomonas vaginalis	TKL family protein kinase	0.0009	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Fu (ADMET)	= 17 %	Fraction unbound in human serum	ChEMBL.	25453808
IC50 (binding)	= 6 nM	Inhibition of JAK3 (unknown origin) by filter assay	ChEMBL.	25453808
IC50 (binding)	= 21 nM	Inhibition of JAK1 (unknown origin) bycaliper assay	ChEMBL.	25453808
IC50 (binding)	= 22 nM	Inhibition of TYK2 (unknown origin) by caliper assay	ChEMBL.	25453808
IC50 (binding)	= 42 nM	Inhibition of JAK2 (unknown origin) by caliper assay	ChEMBL.	25453808
IC50 (functional)	= 380 nM	Inhibition of IL2-induced IFN-gamma production in human whole blood incubated for 18 hrs by ELISA method	ChEMBL.	25453808

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25453808

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: CHEMBL3359913

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 955520