TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 394.473 | Formula: C20H26N8O
H donors: 1 H acceptors: 5 LogP: 1.23 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCN(C(=O)C1CCN(C1)c1ncnc(c1)c1c(N)nn2c1nccc2)CC
InChi: 1S/C20H26N8O/c1-3-8-26(4-2)20(29)14-6-10-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-9-5-7-22-19(17)28/h5,7,9,11,13-14H,3-4,6,8,10,12H2,1-2H3,(H2,21,25)
InChiKey: PHAZDIDRFRDJGP-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	Janus 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
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.3957	0.3957
Loa Loa (eye worm)	acetyltransferase	0.0161	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0275	0.0275
Schistosoma mansoni	tyrosine kinase	0.001	0.0275	0.0275
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0275	0.0275
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.001	0.0275	0.0275
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0275	0.0275
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.3957	0.3957
Treponema pallidum	bacterioferrin (TpF1)	0.0009	0.0216	0.5
Echinococcus granulosus	tyrosine protein kinase Lyn	0.001	0.0275	0.0283
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0275	0.0283
Loa Loa (eye worm)	hypothetical protein	0.001	0.0275	0.0275
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0275	0.0275
Schistosoma mansoni	apoferritin-2	0.0009	0.0216	0.0216
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.001	0.0275	0.0283
Schistosoma mansoni	apoferritin-2	0.0009	0.0216	0.0216
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0275	0.0283
Schistosoma mansoni	ferritin	0.0009	0.0216	0.0216
Echinococcus multilocularis	tyrosine protein kinase Blk	0.001	0.0275	0.0275
Brugia malayi	RNA binding protein	0.0067	0.3957	0.3957
Echinococcus granulosus	tyrosine protein kinase shark	0.001	0.0275	0.0283
Echinococcus multilocularis	tyrosine protein kinase shark	0.001	0.0275	0.0275
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0275	0.0275
Entamoeba histolytica	acetyltransferase, GNAT family	0.0043	0.241	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.001	0.0275	0.0275
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0275	0.0275
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0156	0.9709	1
Schistosoma mansoni	ferritin	0.0009	0.0216	0.0216
Echinococcus granulosus	ferritin	0.0009	0.0216	0.0223
Mycobacterium tuberculosis	Bacterioferritin BfrB	0.0009	0.0216	0.5
Brugia malayi	SH2 domain containing protein	0.001	0.0275	0.0275
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0275	0.0275
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0047	0.2664	0.2744
Brugia malayi	Tyrosine-protein kinase abl-1	0.001	0.0275	0.0275
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.3957	0.3957
Echinococcus multilocularis	c src tyrosine kinase	0.001	0.0275	0.0275
Mycobacterium tuberculosis	Probable bacterioferritin BfrA	0.0009	0.0216	0.5
Loa Loa (eye worm)	SRC-1	0.001	0.0275	0.0275
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.001	0.0275	0.0283
Echinococcus multilocularis	tyrosine protein kinase Srms	0.001	0.0275	0.0275
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.001	0.0275	0.0275
Brugia malayi	Protein kinase domain containing protein	0.001	0.0275	0.0275
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.3957	0.3957
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.001	0.0275	0.0283
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.001	0.0275	0.1141
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.001	0.0275	0.0275
Echinococcus granulosus	tyrosine kinase	0.001	0.0275	0.0283
Brugia malayi	Protein kinase domain containing protein	0.001	0.0275	0.0275
Mycobacterium ulcerans	bacterioferritin BfrB	0.0009	0.0216	0.5
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0047	0.2664	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.3957	0.3957
Giardia lamblia	Histone acetyltransferase GCN5	0.0043	0.241	0.5
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0161	1	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0047	0.2664	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.001	0.0275	0.0275
Onchocerca volvulus		0.001	0.0275	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.001	0.0275	0.0283
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.3957	0.3957
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0275	0.0275
Onchocerca volvulus		0.001	0.0275	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.3957	0.3957
Echinococcus multilocularis	tyrosine protein kinase Abl	0.001	0.0275	0.0275
Echinococcus multilocularis	expressed protein	0.0009	0.0216	0.0216
Schistosoma mansoni	ferritin light chain	0.0009	0.0216	0.0216
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.001	0.0275	0.0275
Echinococcus granulosus	tyrosine protein kinase Src42A	0.001	0.0275	0.0283
Schistosoma mansoni	tyrosine kinase	0.001	0.0275	0.0275
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0047	0.2664	0.5
Echinococcus granulosus	tyrosine protein kinase Srms	0.001	0.0275	0.0283
Echinococcus granulosus	tyrosine protein kinase Src64B	0.001	0.0275	0.0283
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.001	0.0275	0.0275
Plasmodium falciparum	histone acetyltransferase GCN5	0.0043	0.241	0.5
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.0009	0.0216	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0275	0.0275
Brugia malayi	Protein kinase domain containing protein	0.001	0.0275	0.0275
Schistosoma mansoni	tyrosine kinase	0.001	0.0275	0.0275
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0047	0.2664	0.5
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.0009	0.0216	0.5
Echinococcus multilocularis	ferritin	0.0009	0.0216	0.0216
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0275	0.0283
Brugia malayi	SH2 domain containing protein	0.001	0.0275	0.0275
Loa Loa (eye worm)	TK/ABL protein kinase	0.001	0.0275	0.0275
Schistosoma mansoni	tyrosine kinase	0.001	0.0275	0.0275
Brugia malayi	TAR-binding protein	0.0067	0.3957	0.3957
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0275	0.0275
Echinococcus granulosus	tar DNA binding protein	0.0067	0.3957	0.4075
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.001	0.0275	0.0283
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.3957	0.3957
Echinococcus granulosus	tyrosine protein kinase Blk	0.001	0.0275	0.0283
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0275	0.0275
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.001	0.0275	0.0275
Schistosoma mansoni	ferritin	0.0009	0.0216	0.0216
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0161	1	1
Schistosoma mansoni	ferritin	0.0009	0.0216	0.0216
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0047	0.2664	1
Echinococcus granulosus	tyrosine kinase	0.001	0.0275	0.0283
Loa Loa (eye worm)	TK protein kinase	0.001	0.0275	0.0275
Brugia malayi	hypothetical protein	0.001	0.0275	0.0275
Schistosoma mansoni	tyrosine kinase	0.001	0.0275	0.0275
Onchocerca volvulus		0.001	0.0275	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.3957	0.3957
Brugia malayi	protein-tyrosine kinase	0.001	0.0275	0.0275
Onchocerca volvulus		0.001	0.0275	1
Brugia malayi	SRC-1	0.001	0.0275	0.0275
Echinococcus granulosus	c src tyrosine kinase	0.001	0.0275	0.0283
Schistosoma mansoni	ferritin light chain	0.0009	0.0216	0.0216
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.001	0.0275	0.0275
Brugia malayi	Protein kinase domain containing protein	0.001	0.0275	0.0275
Onchocerca volvulus		0.001	0.0275	1
Brugia malayi	Protein kinase domain containing protein	0.001	0.0275	0.0275
Mycobacterium ulcerans	bacterioferritin BfrA	0.0009	0.0216	0.5
Loa Loa (eye worm)	RNA binding protein	0.0067	0.3957	0.3957
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0275	0.0275
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.001	0.0275	0.0275
Schistosoma mansoni	tyrosine kinase	0.001	0.0275	0.0275
Onchocerca volvulus		0.001	0.0275	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.001	0.0275	0.0283
Echinococcus multilocularis	tyrosine kinase	0.001	0.0275	0.0275
Echinococcus granulosus	expressed protein	0.0009	0.0216	0.0223
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0275	0.0275
Loa Loa (eye worm)	TK/FER protein kinase	0.001	0.0275	0.0275

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.16 uM	Inhibition of JAK2 by radiometric assay	ChEMBL.	19857967
IC50 (binding)	= 2.8 uM	Inhibition of JAK3 by radiometric assay	ChEMBL.	19857967

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: CHEMBL570231

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 1066463