TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.455 | Formula: C21H25N5O3
H donors: 3 H acceptors: 5 LogP: 3.01 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#C[C@@H]1CCCC[C@H]1n1cc(c(n1)Nc1ccc(cc1)C(C(=O)O)(C)C)C(=O)N
InChi: 1S/C21H25N5O3/c1-21(2,20(28)29)14-7-9-15(10-8-14)24-19-16(18(23)27)12-26(25-19)17-6-4-3-5-13(17)11-22/h7-10,12-13,17H,3-6H2,1-2H3,(H2,23,27)(H,24,25)(H,28,29)/t13-,17+/m0/s1
InChiKey: HOMAJRFFAOZJQW-SUMWQHHRSA-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	No references
Homo sapiens	Janus kinase 1	Starlite/ChEMBL	No 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
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0061	0.0277	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0333	0.0383
Echinococcus granulosus	NDR protein kinase	0.0083	0.054	0.054
Schistosoma mansoni	serine/threonine protein kinase	0.0061	0.0277	0.0277
Echinococcus granulosus	protein kinase C gamma type	0.0231	0.2307	0.2307
Plasmodium falciparum	calcium-dependent protein kinase 4	0.0108	0.0835	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0083	0.054	0.0621
Schistosoma mansoni	serine/threonine protein kinase	0.0108	0.0835	0.0835
Echinococcus granulosus	unc 13 munc13	0.0066	0.0333	0.0333
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0061	0.0277	0.0318
Brugia malayi	protein kinase C II.	0.0311	0.3271	0.3756
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0079	0.0494	0.1632
Schistosoma mansoni	diacylglycerol kinase theta	0.0057	0.023	0.023
Onchocerca volvulus		0.0162	0.1484	0.8114
Brugia malayi	RhoGAP domain containing protein	0.0057	0.023	0.0265
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0139	0.1207	0.1207
Loa Loa (eye worm)	hypothetical protein	0.0057	0.023	0.0265
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase subunit type II alpha	0.0765	0.8708	1
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0127	0.1059	0.6922
Plasmodium vivax	calcium-dependent protein kinase 3, putative	0.0108	0.0835	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.023	0.0265
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0083	0.054	0.054
Brugia malayi	diacylglycerol kinase	0.0057	0.023	0.0265
Echinococcus granulosus	Protein kinase C brain isozyme	0.0288	0.2994	0.2994
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0074	0.0434	0.4094
Loa Loa (eye worm)	hypothetical protein	0.0057	0.023	0.0265
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0288	0.2994	0.2994
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0245	0.2481	0.2481
Echinococcus multilocularis	protein kinase c epsilon type	0.0311	0.3271	0.3271
Echinococcus multilocularis	calcium dependent protein kinase	0.0104	0.0789	0.0789
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0074	0.0434	0.4094
Echinococcus multilocularis	Diacylglycerol kinase theta	0.0057	0.023	0.023
Entamoeba histolytica	protein kinase, putative	0.0116	0.0938	0.613
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0108	0.0835	0.0835
Echinococcus granulosus	calcium dependent protein kinase	0.0104	0.0789	0.0789
Echinococcus multilocularis	RNA directed DNA polymerase	0.0139	0.1207	0.1207
Echinococcus granulosus	chromatin regulatory protein sir2	0.0127	0.1059	0.1059
Brugia malayi	Variant SH3 domain containing protein	0.0063	0.0303	0.0348
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0083	0.054	0.054
Schistosoma mansoni	protein kinase	0.0873	1	1
Brugia malayi	transcriptional regulator, Sir2 family protein	0.0127	0.1059	0.1216
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0063	0.0303	0.0303
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0074	0.0434	0.0498
Onchocerca volvulus		0.0066	0.0333	0.1823
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.1829	0.6043
Schistosoma mansoni	serine/threonine protein kinase	0.0061	0.0277	0.0277
Trichomonas vaginalis	glucosylceramidase, putative	0.0291	0.3026	1
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0066	0.0333	0.0333
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0063	0.0303	0.0303
Echinococcus multilocularis	unc 13 (munc13)	0.0066	0.0333	0.0333
Schistosoma mansoni	vav2	0.0063	0.0303	0.0303
Trypanosoma brucei	Silent information regulator 2 related protein 1	0.0127	0.1059	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0108	0.0835	0.0835
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0108	0.0835	0.0835
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0083	0.054	0.054
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0127	0.1059	0.35
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0083	0.054	0.054
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0083	0.054	0.0621
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0083	0.054	0.0621
Brugia malayi	Protein kinase domain containing protein	0.0083	0.054	0.0621
Loa Loa (eye worm)	hypothetical protein	0.0245	0.2481	0.2849
Trichomonas vaginalis	AGC family protein kinase	0.0083	0.054	0.1786
Loa Loa (eye worm)	raf kinase	0.0057	0.023	0.0265
Schistosoma mansoni	diacylglycerol kinase theta	0.0057	0.023	0.023
Trichomonas vaginalis	glucosylceramidase, putative	0.0291	0.3026	1
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.0765	0.8708	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0201	0.1952	0.6449
Loa Loa (eye worm)	hypothetical protein	0.0219	0.2171	0.2493
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.1829	0.6043
Echinococcus granulosus	protein kinase c epsilon type	0.0311	0.3271	0.3271
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0083	0.054	0.054
Brugia malayi	Ras association domain family 1 isoform A	0.0057	0.023	0.0265
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0074	0.0434	0.4094
Loa Loa (eye worm)	hypothetical protein	0.0057	0.023	0.0265
Trichomonas vaginalis	CAMK family protein kinase	0.0108	0.0835	0.2759
Brugia malayi	Protein kinase domain containing protein	0.0083	0.054	0.0621
Schistosoma mansoni	serine/threonine protein kinase	0.0083	0.054	0.054
Schistosoma mansoni	serine/threonine protein kinase	0.0083	0.054	0.054
Schistosoma mansoni	chromatin regulatory protein sir2	0.0127	0.1059	0.1059
Echinococcus multilocularis	NAD dependent deacetylase sirtuin 3	0.0127	0.1059	0.1059
Loa Loa (eye worm)	hypothetical protein	0.0057	0.023	0.0265
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0127	0.1059	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0083	0.054	0.054
Trichomonas vaginalis	AGC family protein kinase	0.0083	0.054	0.1786
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0063	0.0303	0.0303
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0083	0.054	0.5102
Onchocerca volvulus		0.0057	0.023	0.126
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0083	0.054	0.0621
Brugia malayi	Protein kinase c protein 2	0.0209	0.2043	0.2346
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0063	0.0303	0.0348
Loa Loa (eye worm)	transcriptional regulator	0.0127	0.1059	0.1216
Loa Loa (eye worm)	hypothetical protein	0.0057	0.023	0.0265
Plasmodium vivax	calcium-dependent protein kinase 1, putative	0.0108	0.0835	0.5
Schistosoma mansoni	protein kinase C mu	0.0061	0.0277	0.0277
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0252	0.2558	0.2937
Leishmania major	protein kinase, putative	0.0108	0.0835	0.7884
Brugia malayi	RhoGAP domain containing protein	0.0063	0.0303	0.0348
Trichomonas vaginalis	AGC family protein kinase	0.0083	0.054	0.1786
Schistosoma mansoni	protein kinase	0.0873	1	1
Echinococcus multilocularis	Rac GTPase activating protein 1	0.0057	0.023	0.023
Trichomonas vaginalis	AGC family protein kinase	0.0083	0.054	0.1786
Loa Loa (eye worm)	hypothetical protein	0.0196	0.1894	0.2174
Echinococcus multilocularis	transcription factor Dp 1	0.0043	0.0059	0.0059
Trichomonas vaginalis	glucosylceramidase, putative	0.0291	0.3026	1
Schistosoma mansoni	serine/threonine protein kinase	0.0083	0.054	0.054
Trichomonas vaginalis	AGC family protein kinase	0.0083	0.054	0.1786
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0083	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1484	0.1704
Brugia malayi	Protein kinase domain containing protein	0.0061	0.0277	0.0318
Echinococcus granulosus	transcription factor Dp 1	0.0043	0.0059	0.0059
Trichomonas vaginalis	AGC family protein kinase	0.0083	0.054	0.1786
Schistosoma mansoni	serine/threonine kinase	0.0083	0.054	0.054
Entamoeba histolytica	hypothetical protein	0.0057	0.023	0.1505
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0074	0.0434	0.0434
Echinococcus multilocularis	serine threonine protein kinase	0.0231	0.2307	0.2307
Schistosoma mansoni	serine/threonine protein kinase	0.0083	0.054	0.054
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.1829	0.6043
Schistosoma mansoni	serine/threonine protein kinase	0.0062	0.0281	0.0281
Loa Loa (eye worm)	hypothetical protein	0.0057	0.023	0.0265
Trichomonas vaginalis	AGC family protein kinase	0.0083	0.054	0.1786
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0083	0.054	0.0621
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0291	0.3026	0.3475
Echinococcus multilocularis	protein kinase c eta type	0.0057	0.023	0.023
Schistosoma mansoni	unc-13 (munc13)	0.0066	0.0333	0.0333
Echinococcus granulosus	Diacylglycerol kinase theta	0.0057	0.023	0.023
Trichomonas vaginalis	glucosylceramidase, putative	0.0291	0.3026	1
Plasmodium falciparum	calcium-dependent protein kinase 2	0.0108	0.0835	1
Toxoplasma gondii	calcium-dependent protein kinase CDPK3	0.0108	0.0835	1
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0061	0.0277	0.0277
Schistosoma mansoni	protein kinase C mu	0.0057	0.023	0.023
Trichomonas vaginalis	AGC family protein kinase	0.0083	0.054	0.1786
Echinococcus granulosus	serine:threonine protein kinase N2	0.0166	0.153	0.153
Brugia malayi	p70 ribosomal S6 kinase beta	0.0083	0.054	0.0621
Giardia lamblia	Hypothetical protein	0.0127	0.1059	1
Echinococcus granulosus	serine:threonine protein kinase N2	0.0083	0.054	0.054
Trichomonas vaginalis	glucosylceramidase, putative	0.0291	0.3026	1
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0062	0.0281	0.0281
Toxoplasma gondii	calcium-dependent protein kinase CDPK2A	0.0108	0.0835	1
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.0057	0.023	0.0265
Schistosoma mansoni	chromatin regulatory protein sir2	0.0127	0.1059	0.1059
Schistosoma mansoni	hypothetical protein	0.0057	0.023	0.023
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0873	1	1
Schistosoma mansoni	unc-13 (munc13)	0.0066	0.0333	0.0333
Schistosoma mansoni	rac gtpase activating protein	0.0057	0.023	0.023
Toxoplasma gondii	calcium-dependent protein kinase CDPK2B	0.0108	0.0835	1
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1484	0.1704
Entamoeba histolytica	protein kinase, putative	0.0083	0.054	0.3532
Echinococcus granulosus	RNA directed DNA polymerase	0.0139	0.1207	0.1207
Trichomonas vaginalis	glucosylceramidase, putative	0.0291	0.3026	1
Schistosoma mansoni	atypical protein kinase C	0.0331	0.3508	0.3508
Echinococcus granulosus	NAD dependent deacetylase sirtuin 3	0.0127	0.1059	0.1059
Echinococcus granulosus	protein kinase c eta type	0.0057	0.023	0.023
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.1829	0.6043
Entamoeba histolytica	Sir2 family transcriptional regulator, putative	0.0127	0.1059	0.6922
Trichomonas vaginalis	chromatin regulatory protein sir2, putative	0.0127	0.1059	0.35
Echinococcus granulosus	protein kinase c iota type	0.0318	0.3352	0.3352
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0061	0.0277	0.0277
Entamoeba histolytica	protein kinase, putative	0.0083	0.054	0.3532
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0291	0.3026	0.3475
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0083	0.054	0.054
Loa Loa (eye worm)	CAMK/CAMK2 protein kinase	0.0108	0.0835	0.0959
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0074	0.0434	0.2834
Onchocerca volvulus		0.0057	0.023	0.126
Schistosoma mansoni	serine/threonine protein kinase	0.0311	0.3271	0.3271
Brugia malayi	Protein kinase domain containing protein	0.0083	0.054	0.0621
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0074	0.0434	0.4094
Brugia malayi	Pleckstrin Homology Domain	0.0057	0.023	0.0265
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0151	0.1356	0.1557
Loa Loa (eye worm)	RasGEF domain-containing protein	0.0057	0.023	0.0265
Echinococcus granulosus	myotubularin protein 13	0.0057	0.023	0.023
Echinococcus granulosus	Rac GTPase activating protein 1	0.0057	0.023	0.023
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0083	0.054	0.0621
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0166	0.153	1
Schistosoma mansoni	protein kinase C	0.0066	0.0333	0.0333
Schistosoma mansoni	serine/threonine protein kinase	0.0288	0.2994	0.2994
Schistosoma mansoni	serine/threonine protein kinase	0.0288	0.2994	0.2994
Echinococcus granulosus	raf serine:threonine protein kinase	0.0062	0.0281	0.0281
Entamoeba histolytica	protein kinase, putative	0.0083	0.054	0.3532
Brugia malayi	C1-like domain containing protein	0.0061	0.0277	0.0318
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0083	0.054	0.0621
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0074	0.0434	0.0434
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0074	0.0434	0.0434
Brugia malayi	protein kinase C3,putative	0.0239	0.2402	0.2758
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0108	0.0835	0.0835
Echinococcus multilocularis	protein kinase c iota type	0.0318	0.3352	0.3352
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1484	0.1704
Brugia malayi	diacylglycerol kinase	0.0057	0.023	0.0265
Plasmodium vivax	calcium-dependent protein kinase, putative	0.0108	0.0835	0.5
Entamoeba histolytica	diacylglycerol kinase, putative	0.0057	0.023	0.1505
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0311	0.3271	0.3756
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.1829	0.6043
Schistosoma mansoni	protein kinase	0.0873	1	1
Echinococcus multilocularis	chromatin regulatory protein sir2	0.0127	0.1059	0.1059
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0057	0.023	0.0265
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.1829	0.6043
Plasmodium falciparum	calcium-dependent protein kinase 1	0.0108	0.0835	1
Entamoeba histolytica	protein kinase, putative	0.0108	0.0835	0.5457
Brugia malayi	Cam kinase protein 1	0.0108	0.0835	0.0959
Loa Loa (eye worm)	hypothetical protein	0.0057	0.023	0.0265
Trichomonas vaginalis	glucosylceramidase, putative	0.0191	0.1829	0.6043
Leishmania major	silent information regulator 2, putative	0.0127	0.1059	1
Plasmodium falciparum	calcium-dependent protein kinase 5	0.0108	0.0835	1
Trypanosoma brucei	calcium/calmodulin-dependent protein kinase, putative	0.0108	0.0835	0.7884
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.0108	0.0835	0.0959
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0074	0.0434	0.0498
Schistosoma mansoni	chromatin regulatory protein sir2	0.0127	0.1059	0.1059
Echinococcus granulosus	N chimaerin	0.0063	0.0303	0.0303
Brugia malayi	RhoGEF domain containing protein	0.0057	0.023	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1207	0.1386
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0835	0.0959
Toxoplasma gondii	AGC kinase	0.0083	0.054	0.5128
Trichomonas vaginalis	AGC family protein kinase	0.0083	0.054	0.1786
Onchocerca volvulus	Glucosylceramidase homolog	0.0191	0.1829	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0201	0.1952	0.6449
Loa Loa (eye worm)	hypothetical protein	0.0057	0.023	0.0265
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase ID	0.0108	0.0835	0.0959
Trichomonas vaginalis	AGC family protein kinase	0.0083	0.054	0.1786
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0066	0.0333	0.0333
Plasmodium vivax	calcium-dependent protein kinase 4, putative	0.0108	0.0835	0.5
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0063	0.0303	0.0303
Trypanosoma cruzi	Silent information regulator 2 related protein 1	0.0127	0.1059	1
Entamoeba histolytica	diacylglycerol kinase, putative	0.0057	0.023	0.1505
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0108	0.0835	0.0835
Trichomonas vaginalis	AGC family protein kinase	0.0083	0.054	0.1786
Echinococcus multilocularis	N chimaerin	0.0063	0.0303	0.0303
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type 1	0.0108	0.0835	0.0835
Echinococcus multilocularis	myotubularin protein 13	0.0057	0.023	0.023
Plasmodium falciparum	calcium-dependent protein kinase 3	0.0108	0.0835	1
Brugia malayi	Hr1 repeat family protein	0.0083	0.054	0.0621
Entamoeba histolytica	protein kinase, putative	0.0083	0.054	0.3532

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.12 nM	HTRF Assay	BINDINGDB.	No reference
IC50 (binding)	= 1 nM	HTRF Assay	BINDINGDB.	No reference
IC50 (binding)	= 7 nM	BindingDB_Patents: HTRF Assay. The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.	ChEMBL.	No reference
IC50 (binding)	= 72 nM	BindingDB_Patents: HTRF Assay. The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain for each enzyme (Invitrogen JAK1 #M4290, JAK2 #M4290, JAK3 #M4290, Tyk2 #M4290) in an HTRF format biochemical assay. The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 mL of diluted compounds in DMSO were dispensed into the wells of a dry 384-well Black plate (Greiner #781076) using a Labcyte Echo 555 acoustic dispenser. Subsequent reagent additions employed an Agilent Bravo. Next, 18 uL of 1.11x enzyme and 1.11x substrate in 1x assay buffer (Invitrogen kinase buffer #PV3189, 2 mM DTT, 0.05% BSA) were added to the wells and shaken and then preincubated for 30 minutes at ambient temperature to allow compound binding to equilibrate. After equilibration, 2 uL of 10xATP in 1x assay buffer was added to initiate the kinase reaction.	ChEMBL.	No reference

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.

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External resources for this compound

ChEMBL: CHEMBL3699544

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1981953