TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 455.576 | Formula: C22H29N7O2S
H donors: 1 H acceptors: 6 LogP: 2.13 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN(c1ncnc2c1cc[nH]2)[C@@H]1CC[C@H](CC1)CS(=O)(=O)N1CC[C@@H](C1)c1ncccn1
InChi: 1S/C22H29N7O2S/c1-28(22-19-7-11-25-21(19)26-15-27-22)18-5-3-16(4-6-18)14-32(30,31)29-12-8-17(13-29)20-23-9-2-10-24-20/h2,7,9-11,15-18H,3-6,8,12-14H2,1H3,(H,25,26,27)/t16-,17-,18-/m0/s1
InChiKey: ANLFILZKMHVZNQ-BZSNNMDCSA-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 3	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
Leishmania major	protein kinase, putative	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trypanosoma cruzi	protein kinase, putative	0.0007	0	0.5
Giardia lamblia	Kinase, NEK	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0007	0	0.5
Trichomonas vaginalis	br serine/threonine-protein kinase, putative	0.0007	0	0.5
Trichomonas vaginalis	serine-threonine protein kinase, putative	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Plasmodium falciparum	protein kinase, putative	0.0007	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Onchocerca volvulus		0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0007	0	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.0013	1	1
Trichomonas vaginalis	TK family protein kinase	0.0007	0	0.5
Brugia malayi	protein-tyrosine kinase	0.0013	1	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0013	1	1
Echinococcus granulosus	tyrosine protein kinase shark	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	STE family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0013	1	1
Schistosoma mansoni	tyrosine kinase	0.0013	1	1
Trichomonas vaginalis	protein kinase atn1, putative	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	1	1
Loa Loa (eye worm)	TK protein kinase	0.0013	1	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Plasmodium falciparum	tyrosine kinase-like protein	0.0007	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	1	1
Onchocerca volvulus		0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Giardia lamblia	Kinase, NEK	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0013	1	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0013	1	1
Trypanosoma brucei	protein kinase, putative	0.0007	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0013	1	1
Trypanosoma brucei	AGC/RSK family serine/threonine kinase, putative	0.0007	0	0.5
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Onchocerca volvulus		0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0013	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0013	1	1
Brugia malayi	Protein kinase domain containing protein	0.0013	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0013	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0013	1	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0013	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	1	1
Brugia malayi	SRC-1	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0013	1	1
Schistosoma mansoni	tyrosine kinase	0.0013	1	1
Giardia lamblia	Kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0007	0	0.5
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0013	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0007	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0013	1	1
Toxoplasma gondii	protein kinase	0.0007	0	0.5
Trypanosoma brucei	Pseudokinase, putative	0.0007	0	0.5
Echinococcus granulosus	c src tyrosine kinase	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0007	0	0.5
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.0007	0	0.5
Echinococcus multilocularis	tyrosine kinase	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trypanosoma cruzi	protein kinase, putative	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0007	0	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0013	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0013	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Plasmodium vivax	protein kinase, putative	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0007	0	0.5
Onchocerca volvulus		0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Plasmodium falciparum	protein kinase, putative	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Toxoplasma gondii	protein kinase domain-containing protein	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0013	1	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0013	1	1
Brugia malayi	Protein kinase domain containing protein	0.0013	1	1
Trypanosoma brucei	Flagellum attachment zone protein 20	0.0007	0	0.5
Echinococcus granulosus	tyrosine kinase	0.0013	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	1	1
Onchocerca volvulus		0.0013	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0013	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	1	1
Plasmodium falciparum	protein kinase, putative	0.0007	0	0.5
Onchocerca volvulus		0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Brugia malayi	SH2 domain containing protein	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Giardia lamblia	Protein 21.1	0.0007	0	0.5
Toxoplasma gondii	STE kinase	0.0007	0	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0013	1	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0013	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Echinococcus granulosus	tyrosine protein kinase Blk	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	protein tyrosine kinase, putative	0.0007	0	0.5
Trichomonas vaginalis	serine/threonine-protein kinase wnk, putative	0.0007	0	0.5
Leishmania major	protein kinase, putative	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Brugia malayi	SH2 domain containing protein	0.0013	1	1
Echinococcus granulosus	tyrosine protein kinase Srms	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	1	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Loa Loa (eye worm)	SRC-1	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0013	1	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0013	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Leishmania major	hypothetical protein, conserved	0.0007	0	0.5
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Echinococcus multilocularis	c src tyrosine kinase	0.0013	1	1
Echinococcus granulosus	tyrosine kinase	0.0013	1	1
Brugia malayi	hypothetical protein	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	1	1
Schistosoma mansoni	tyrosine kinase	0.0013	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Plasmodium falciparum	tyrosine kinase-like protein	0.0007	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0007	0	0.5
Echinococcus multilocularis	tyrosine protein kinase shark	0.0013	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.27 nM	Enzymatic Assay	BINDINGDB.	No reference
IC50 (binding)	= 5.72 nM	BindingDB_Patents: Enzymatic Assay. A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reactions were carried out in a 384-well plate (Matrical MP-101) in a 10 L total volume. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween-20, ATP (4 M for JAK2 and JAK3, 40 M for JAK1 and 7 M for Tyk2)), 2% DMSO and 1 M peptide substrate (JAKtide for JAK2 and JAK3 and IRS-1 peptide for JAK1 and Tyk2). Compounds were diluted serially in 100% dimethyl sulfoxide and tested in an 11 point dose response in duplicate or quadruplicate (200 nl of compound/DMSO was added per 10 L reaction). The reactions were initiated by the addition of enzyme to the final concentration of 2 nM JAK2, 1 nM JAK3, 12 nM Tyk2 or 20 nM JAK1. The assay was run for 240 minutes for JAK1, 150 minutes for JAK2, 90 minutes for JAK3 and 70 minutes for Tyk2.	ChEMBL.	No reference
IC50 (binding)	= 55.7 nM	Enzymatic Assay	BINDINGDB.	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.

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: CHEMBL3652358

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1974869