TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 419.431 | Formula: C26H17N3O3
H donors: 1 H acceptors: 3 LogP: 3.38 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)C1=CCn2c3ccccc3c3c2c2n(C1)c1ccccc1c2c1c3c(=O)[nH]c1=O
InChi: 1S/C26H17N3O3/c1-13(30)14-10-11-28-17-8-4-2-6-15(17)19-21-22(26(32)27-25(21)31)20-16-7-3-5-9-18(16)29(12-14)24(20)23(19)28/h2-10H,11-12H2,1H3,(H,27,31,32)/b14-10+
InChiKey: NYZNNKMKRXQWHA-GXDHUFHOSA-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	LCK proto-oncogene, Src family tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	mitogen-activated protein kinase-activated protein kinase 2	Starlite/ChEMBL	References
Homo sapiens	spleen tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	zeta-chain (TCR) associated protein kinase 70kDa	Starlite/ChEMBL	References
Homo sapiens	Janus kinase 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tyrosine protein kinase shark	Get druggable targets OG5_131855	All targets in OG5_131855
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_131483	All targets in OG5_131483
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_131855	All targets in OG5_131855
Echinococcus granulosus	MAP kinase activated protein kinase 2	Get druggable targets OG5_131483	All targets in OG5_131483
Schistosoma japonicum	ko:K08253 non-specific protein-tyrosine kinase [EC2.7.10.2], putative	Get druggable targets OG5_131855	All targets in OG5_131855
Brugia malayi	map kinase activated protein kinase protein 2	Get druggable targets OG5_131483	All targets in OG5_131483
Echinococcus multilocularis	MAP kinase activated protein kinase 2	Get druggable targets OG5_131483	All targets in OG5_131483
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_131855	All targets in OG5_131855
Schistosoma japonicum	ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative	Get druggable targets OG5_131483	All targets in OG5_131483
Schistosoma japonicum	ko:K05855 spleen tyrosine kinase, putative	Get druggable targets OG5_131855	All targets in OG5_131855
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	Get druggable targets OG5_131483	All targets in OG5_131483
Echinococcus multilocularis	tyrosine protein kinase shark	Get druggable targets OG5_131855	All targets in OG5_131855

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	mitogen-activated protein kinase 5	mitogen-activated protein kinase-activated protein kinase 2	370 aa	303 aa	26.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0028	0.0317	0.0224
Schistosoma mansoni	tensin-related	0.0017	0.0095	0.0095
Brugia malayi	SH2 domain containing protein	0.0024	0.0233	0.036
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0029	0.0328	0.0235
Schistosoma mansoni	serine/threonine protein kinase	0.0217	0.392	0.392
Brugia malayi	Protein kinase domain containing protein	0.0024	0.0233	0.036
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0021	0.018	0.018
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0024	0.0233	0.0139
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0028	0.0317	0.0224
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0017	0.0095	0.0095
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0028	0.0317	0.0224
Onchocerca volvulus		0.0024	0.0233	1
Loa Loa (eye worm)	SRC-1	0.0028	0.0317	0.0581
Loa Loa (eye worm)	TK protein kinase	0.0024	0.0233	0.036
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0028	0.0317	0.0224
Schistosoma mansoni	signal transduction protein lnk-related	0.0017	0.0095	0.0095
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0217	0.392	0.3861
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0028	0.0317	0.0224
Echinococcus granulosus	tyrosine kinase	0.0024	0.0233	0.0139
Brugia malayi	hypothetical protein	0.0024	0.0233	0.036
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0028	0.0317	0.0224
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0028	0.0317	0.0224
Brugia malayi	Variant SH3 domain containing protein	0.0021	0.018	0.0221
Schistosoma mansoni	tyrosine kinase	0.0028	0.0317	0.0317
Schistosoma mansoni	growth factor receptor-bound protein	0.0021	0.018	0.018
Loa Loa (eye worm)	TK/FER protein kinase	0.0024	0.0233	0.036
Schistosoma mansoni	growth factor receptor-bound protein	0.0021	0.018	0.018
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0028	0.0317	0.0224
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0024	0.0233	0.0139
Echinococcus granulosus	tyrosine protein kinase Srms	0.0024	0.0233	0.0139
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0028	0.0317	0.0224
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0028	0.0317	0.0224
Brugia malayi	SRC-1	0.0028	0.0317	0.0581
Schistosoma mansoni	tyrosine kinase	0.0024	0.0233	0.0233
Loa Loa (eye worm)	TK/FER protein kinase	0.0024	0.0233	0.036
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0024	0.0233	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0024	0.0233	0.036
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0028	0.0317	0.0224
Onchocerca volvulus		0.0024	0.0233	1
Schistosoma mansoni	tensin	0.0017	0.0095	0.0095
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0028	0.0317	0.0224
Schistosoma mansoni	nck2/grb4	0.0021	0.018	0.018
Schistosoma mansoni	tyrosine-protein kinase zap-70	0.0017	0.0095	0.0095
Schistosoma mansoni	tyrosine kinase	0.0028	0.0317	0.0317
Brugia malayi	Protein kinase domain containing protein	0.0024	0.0233	0.036
Schistosoma mansoni	GTPase activating protein	0.0017	0.0095	0.0095
Brugia malayi	protein-tyrosine kinase	0.0024	0.0233	0.036
Schistosoma mansoni	hypothetical protein	0.0017	0.0095	0.0095
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0217	0.392	1
Echinococcus multilocularis	tyrosine kinase	0.0024	0.0233	0.0139
Loa Loa (eye worm)	TK/FER protein kinase	0.0024	0.0233	0.036
Schistosoma mansoni	tensin	0.0017	0.0095	0.0095
Schistosoma mansoni	shc transforming protein	0.0017	0.0095	0.0095
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0028	0.0317	0.0224
Echinococcus granulosus	c src tyrosine kinase	0.0028	0.0317	0.0224
Brugia malayi	Protein kinase domain containing protein	0.0024	0.0233	0.036
Schistosoma mansoni	tyrosine kinase	0.052	0.9683	0.9683
Schistosoma mansoni	adapter molecule crk	0.0021	0.018	0.018
Brugia malayi	SH2 domain containing protein	0.0024	0.0233	0.036
Loa Loa (eye worm)	TK/FER protein kinase	0.0024	0.0233	0.036
Schistosoma mansoni	tyrosine kinase	0.0537	1	1
Brugia malayi	Protein kinase domain containing protein	0.0024	0.0233	0.036
Onchocerca volvulus		0.0024	0.0233	1
Schistosoma mansoni	SH2A	0.0017	0.0095	0.0095
Echinococcus granulosus	tyrosine protein kinase Blk	0.0024	0.0233	0.0139
Echinococcus multilocularis	tyrosine protein kinase shark	0.0537	1	1
Schistosoma mansoni	tyrosine kinase	0.0028	0.0317	0.0317
Onchocerca volvulus		0.0024	0.0233	1
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0024	0.0233	0.0139
Loa Loa (eye worm)	TK/FER protein kinase	0.0024	0.0233	0.036
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0028	0.0317	0.0224
Loa Loa (eye worm)	TK/FER protein kinase	0.0024	0.0233	0.036
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0028	0.0317	0.0224
Loa Loa (eye worm)	TK/FER protein kinase	0.0024	0.0233	0.036
Echinococcus multilocularis	NCK adaptor protein	0.0021	0.018	0.0085
Onchocerca volvulus		0.0024	0.0233	1
Brugia malayi	map kinase activated protein kinase protein 2	0.0217	0.392	1
Echinococcus granulosus	tyrosine kinase	0.0024	0.0233	0.0139
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0017	0.0106	0.077
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0028	0.0317	0.0224
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0021	0.018	0.0221
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0024	0.0233	0.0139
Onchocerca volvulus		0.0024	0.0233	1
Schistosoma mansoni	tensin	0.0017	0.0095	0.0095
Echinococcus granulosus	NCK adaptor protein	0.0021	0.018	0.0085
Schistosoma mansoni	hypothetical protein	0.0017	0.0095	0.0095
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0028	0.0317	0.0317
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0021	0.018	0.0085
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0024	0.0233	0.0139
Schistosoma mansoni	suppressor of cytokine signaling	0.0017	0.0095	0.0095
Schistosoma mansoni	tyrosine kinase	0.0028	0.0317	0.0317
Schistosoma mansoni	vav2	0.0017	0.0095	0.0095
Echinococcus multilocularis	c src tyrosine kinase	0.0028	0.0317	0.0224
Brugia malayi	Variant SH3 domain containing protein	0.0021	0.018	0.0221
Brugia malayi	Sex muscle abnormal protein 5	0.0021	0.018	0.0221
Brugia malayi	Tyrosine-protein kinase abl-1	0.0028	0.0317	0.0581
Loa Loa (eye worm)	TK/FER protein kinase	0.0024	0.0233	0.036
Schistosoma mansoni	suppressor of cytokine signaling	0.0017	0.0095	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0233	0.036
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0024	0.0233	0.0139
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0024	0.0233	0.0139
Echinococcus granulosus	growth factor receptor bound protein 2	0.0021	0.018	0.0085
Entamoeba histolytica	protein kinase, putative	0.0017	0.0106	0.077
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0017	0.0095	0.0095
Brugia malayi	Protein kinase domain containing protein	0.0024	0.0233	0.036
Loa Loa (eye worm)	TK/FER protein kinase	0.0024	0.0233	0.036
Schistosoma mansoni	tensin-related	0.0017	0.0095	0.0095
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0028	0.0317	0.0224
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0028	0.0317	0.0224
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0024	0.0233	0.0139
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0017	0.0095	0.0095
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0021	0.018	0.0221
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0028	0.0317	0.0224
Loa Loa (eye worm)	TK/FER protein kinase	0.0024	0.0233	0.036
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0217	0.392	0.3861
Loa Loa (eye worm)	hypothetical protein	0.0021	0.018	0.0221

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7 nM	Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation	ChEMBL.	19427203
IC50 (binding)	= 540 nM	Inhibition of MK2-mediated inhibition of biotinylated substrate phosphorylation	ChEMBL.	19427203
IC50 (functional)	= 575 nM	Antiproliferative activity against JAK3 expressing IL2-stimulated human Jurkat cells	ChEMBL.	19427203
IC50 (binding)	> 1000 nM	Inhibition of SYK-mediated inhibition of biotinylated substrate phosphorylation	ChEMBL.	19427203
IC50 (binding)	> 1000 nM	Inhibition of Zap70-mediated inhibition of biotinylated substrate phosphorylation	ChEMBL.	19427203
IC50 (binding)	> 1000 nM	Inhibition of LCK-mediated inhibition of biotinylated substrate phosphorylation	ChEMBL.	19427203
IC50 (functional)	> 10000 nM	Antiproliferative activity against JAK3 expressing human resting Jurkat cells	ChEMBL.	19427203

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	19427203

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: CHEMBL557101

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 1053737