TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.36 | Formula: C17H21N6O4P
H donors: 4 H acceptors: 8 LogP: 0.03 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OP(=O)(O)O.N#CC[C@@H](n1ncc(c1)c1ncnc2c1cc[nH]2)C1CCCC1
InChi: 1S/C17H18N6.H3O4P/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1
InChiKey: JFMWPOCYMYGEDM-XFULWGLBSA-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
Homo sapiens	tyrosine kinase 2	Starlite/ChEMBL	References
Homo sapiens	Janus kinase 1	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
Brugia malayi	hypothetical protein	0.0022	0.023	0.0228
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0068	0.1919	0.3264
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1467	0.2489
Echinococcus granulosus	furin	0.0287	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1467	0.2489
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0054	0.142	0.3172
Schistosoma mansoni	hypothetical protein	0.0022	0.023	0.0216
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0175	0.585	0.585
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0054	0.142	0.3172
Echinococcus multilocularis		0.0232	0.7954	1
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0056	0.1467	0.2489
Schistosoma mansoni	hypothetical protein	0.0022	0.023	0.0216
Loa Loa (eye worm)	proprotein convertase 2	0.0068	0.1919	0.1907
Entamoeba histolytica	protein kinase, putative	0.0016	0.0014	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1467	0.2489
Loa Loa (eye worm)	hypothetical protein	0.0137	0.4449	0.4441
Plasmodium vivax	calcium-dependent protein kinase 3, putative	0.0016	0.0014	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1467	0.2489
Loa Loa (eye worm)	hypothetical protein	0.0022	0.023	0.0216
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1467	0.2489
Echinococcus granulosus	prolyl endopeptidase	0.0137	0.4449	0.4449
Loa Loa (eye worm)	TK/ALK protein kinase	0.0031	0.0574	0.0561
Echinococcus granulosus	MAM	0.0022	0.023	0.023
Leishmania major	oligopeptidase b	0.0054	0.142	0.317
Toxoplasma gondii	prolyl endopeptidase	0.0137	0.4449	1
Schistosoma mansoni	protein kinase	0.0132	0.4299	0.4291
Loa Loa (eye worm)	hypothetical protein	0.0287	1	1
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase subunit type II alpha	0.0116	0.3705	0.3696
Trichomonas vaginalis	hypothetical protein	0.0056	0.1467	0.2489
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0054	0.142	0.3172
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0175	0.585	1
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0056	0.1467	0.2489
Trypanosoma cruzi	prolyl endopeptidase	0.0137	0.4449	1
Echinococcus multilocularis	prolyl endopeptidase	0.0137	0.4449	0.5593
Echinococcus multilocularis	Furin 1	0.0068	0.1919	0.241
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0054	0.142	0.317
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0175	0.585	0.7355
Brugia malayi	celfurPC protein	0.0232	0.7954	0.7953
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0054	0.142	0.5
Schistosoma mansoni	protein kinase	0.0132	0.4299	0.4291
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type 1	0.0016	0.0014	0.0014
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0056	0.1467	0.2489
Echinococcus granulosus	neuroendocrine convertase 2	0.0181	0.6069	0.6069
Loa Loa (eye worm)	endoprotease bli-4	0.0287	1	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.357	0.3561
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0068	0.1919	0.3264
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0175	0.585	1
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1467	0.2489
Entamoeba histolytica	protein kinase, putative	0.0016	0.0014	0.5
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0132	0.4299	0.4299
Trypanosoma brucei	prolyl endopeptidase	0.0137	0.4449	1
Brugia malayi	neuroendocrine convertase 1 precursor	0.0181	0.6069	0.6068
Brugia malayi	proprotein convertase 2	0.0181	0.6069	0.6068
Echinococcus granulosus	Furin 1	0.0068	0.1919	0.1919
Trypanosoma cruzi	oligopeptidase b	0.0054	0.142	0.3172
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0068	0.1919	0.3264
Loa Loa (eye worm)	hypothetical protein	0.0022	0.023	0.0216
Schistosoma mansoni	hypothetical protein	0.0056	0.1467	0.1454
Plasmodium vivax	calcium-dependent protein kinase 1, putative	0.0016	0.0014	0.5
Schistosoma mansoni	furin-1 (S08 family)	0.0125	0.4022	0.4014
Trypanosoma brucei	oligopeptidase b	0.0054	0.142	0.3172
Plasmodium falciparum	calcium-dependent protein kinase 4	0.0016	0.0014	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1467	0.2489
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1467	0.2489
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1467	0.2489
Trypanosoma cruzi	oligopeptidase b	0.0054	0.142	0.3172
Giardia lamblia	High cysteine membrane protein Group 2	0.0107	0.3352	1
Plasmodium falciparum	calcium-dependent protein kinase 2	0.0016	0.0014	0.5
Plasmodium vivax	calcium-dependent protein kinase 4, putative	0.0016	0.0014	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0068	0.1919	0.3264
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0068	0.1919	0.1907
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0137	0.4449	1
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0054	0.142	0.5
Onchocerca volvulus		0.0022	0.023	0.0513
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0137	0.4449	0.4441
Trypanosoma brucei	calcium/calmodulin-dependent protein kinase, putative	0.0016	0.0014	0.0004
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0016	0.0014	0.0015
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0016	0.0014	0.0015
Plasmodium falciparum	calcium-dependent protein kinase 5	0.0016	0.0014	0.5
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.0016	0.0014	0.0013
Brugia malayi	Cam kinase protein 1	0.0016	0.0014	0.0013
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.0122	0.3922	1
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0054	0.142	0.3172
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.0116	0.3705	0.3704
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0016	0.0014	0.0014
Brugia malayi	Protein kinase domain containing protein	0.0031	0.0574	0.0573
Echinococcus granulosus	calcium dependent protein kinase	0.0016	0.0002	0.0002
Brugia malayi	prolyl oligopeptidase family protein	0.0137	0.4449	0.4448
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0137	0.4449	1
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0287	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1467	0.2489
Echinococcus multilocularis	MAM	0.0022	0.023	0.0286
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0068	0.1919	0.3264
Plasmodium falciparum	calcium-dependent protein kinase 3	0.0016	0.0014	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0056	0.1467	0.2489
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0016	0.0014	0.0015
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0137	0.4449	0.4441
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0068	0.1919	0.3264
Echinococcus multilocularis	neuroendocrine convertase 2	0.0181	0.6069	0.7629
Schistosoma mansoni	protein kinase	0.0132	0.4299	0.4291
Plasmodium falciparum	calcium-dependent protein kinase 1	0.0016	0.0014	0.5
Plasmodium vivax	calcium-dependent protein kinase, putative	0.0016	0.0014	0.5
Onchocerca volvulus		0.0022	0.023	0.0513
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0016	0.0014	0.0014
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0132	0.4299	0.5403
Loa Loa (eye worm)	hypothetical protein	0.0022	0.023	0.0216

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10 nM	Inhibition of JAK1	ChEMBL.	22591402
IC50 (binding)	= 28 nM	Inhibition of JAK2	ChEMBL.	22591402
IC50 (binding)	= 116 nM	Inhibition of TYK2	ChEMBL.	22591402
IC50 (binding)	= 810 nM	Inhibition of JAK3	ChEMBL.	22591402

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: CHEMBL1795071

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 990911