TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 462.565 | Formula: C28H22N4OS
H donors: 1 H acceptors: 3 LogP: 4.69 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCc2c1ccc(c2)c1csc2c1c(N)ncc2c1cccnc1)Cc1ccccc1
InChi: 1S/C28H22N4OS/c29-28-26-23(17-34-27(26)22(16-31-28)21-7-4-11-30-15-21)19-8-9-24-20(14-19)10-12-32(24)25(33)13-18-5-2-1-3-6-18/h1-9,11,14-17H,10,12-13H2,(H2,29,31)
InChiKey: VNDDOAWIHYNTOI-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	eukaryotic translation initiation factor 2-alpha kinase 3	Starlite/ChEMBL	References
Homo sapiens	aurora kinase B	Starlite/ChEMBL	References
Homo sapiens	LCK proto-oncogene, Src family tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	eukaryotic translation initiation factor 2-alpha kinase 2	Starlite/ChEMBL	References
Homo sapiens	eukaryotic translation initiation factor 2-alpha kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	Eukaryotic translation initiation factor 2-alpha kinase 2	Get druggable targets OG5_133400	All targets in OG5_133400
Schistosoma japonicum	ko:K08850 aurora kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Loa Loa (eye worm)	AUR protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma brucei gambiense	protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative	Get druggable targets OG5_133400	All targets in OG5_133400
Leishmania donovani	Aurora I-related kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania infantum	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma cruzi	aurora B kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus granulosus	eukaryotic translation initiation factor 2 alpha	Get druggable targets OG5_130490	All targets in OG5_130490
Echinococcus multilocularis	aurora kinase A	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania braziliensis	protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative	Get druggable targets OG5_133400	All targets in OG5_133400
Leishmania infantum	protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative	Get druggable targets OG5_133400	All targets in OG5_133400
Trypanosoma congolense	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Trypanosoma brucei	aurora B kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Toxoplasma gondii	aurora kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Schistosoma mansoni	protein kinase	Get druggable targets OG5_133221	All targets in OG5_133221
Loa Loa (eye worm)	AUR protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus multilocularis	serine:threonine protein kinase 12 B	Get druggable targets OG5_127024	All targets in OG5_127024
Candida albicans	likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania mexicana	protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative	Get druggable targets OG5_133400	All targets in OG5_133400
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_133400	All targets in OG5_133400
Plasmodium yoelii	putative protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania braziliensis	protein kinase	Get druggable targets OG5_130490	All targets in OG5_130490
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	Get druggable targets OG5_127024	All targets in OG5_127024
Loa Loa (eye worm)	PEK/HRI protein kinase	Get druggable targets OG5_130490	All targets in OG5_130490
Entamoeba histolytica	serine/threonine protein kinase 6, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma congolense	aurora B kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Schistosoma mansoni	protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania mexicana	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Brugia malayi	serine/threonine protein kinase 6	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_127024	All targets in OG5_127024
Plasmodium berghei	serine/threonine protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma brucei	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Echinococcus granulosus	serine:threonine protein kinase 12 B	Get druggable targets OG5_127024	All targets in OG5_127024
Neospora caninum	hypothetical protein	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Trichomonas vaginalis	STE family protein kinase	Get druggable targets OG5_133400	All targets in OG5_133400
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	Get druggable targets OG5_133400	All targets in OG5_133400
Entamoeba histolytica	protein kinase , putative	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus granulosus	aurora kinase A	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania braziliensis	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Plasmodium knowlesi	serine/threonine protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	Get druggable targets OG5_133400	All targets in OG5_133400
Trypanosoma brucei gambiense	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_130490	All targets in OG5_130490
Leishmania mexicana	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Schistosoma japonicum	ko:K08860 eukaryotic translation initiation factor 2-alpha kinase, putative	Get druggable targets OG5_133221	All targets in OG5_133221
Trypanosoma brucei	eukaryotic translation initiation factor 2-alpha kinase 1, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Plasmodium falciparum	serine/threonine protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania infantum	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	Get druggable targets OG5_133400	All targets in OG5_133400
Plasmodium yoelii	Protein kinase domain, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_130490	All targets in OG5_130490
Plasmodium vivax	serine/threonine protein kinase, putative	Get druggable targets OG5_133400	All targets in OG5_133400
Giardia lamblia	Aurora kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Candida albicans	likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania donovani	Eukaryotic translation initiation factor 2-alpha kinase 2	Get druggable targets OG5_133400	All targets in OG5_133400
Plasmodium vivax	serine/threonine protein kinase 6, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus multilocularis	eukaryotic translation initiation factor 2 alpha	Get druggable targets OG5_130490	All targets in OG5_130490
Cryptosporidium parvum	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma brucei gambiense	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Cryptosporidium hominis	protein kinase (EC 2.7.1.-) p46XlEg22	Get druggable targets OG5_127024	All targets in OG5_127024
Schistosoma japonicum	Serine/threonine-protein kinase 12, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Brugia malayi	serine/threonine kinase 12	Get druggable targets OG5_127024	All targets in OG5_127024
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_133221	All targets in OG5_133221
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Brugia malayi	serine/threonine-protein kinase 6	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania major	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma congolense	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Loa Loa (eye worm)	AUR protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma brucei	eukaryotic translation initiation factor 2-alpha kinase 2	Get druggable targets OG5_133400	All targets in OG5_133400
Schistosoma mansoni	protein kinase	Get druggable targets OG5_133221	All targets in OG5_133221
Leishmania donovani	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania major	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Leishmania major	protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative	Get druggable targets OG5_133400	All targets in OG5_133400
Brugia malayi	hypothetical protein	Get druggable targets OG5_130490	All targets in OG5_130490
Loa Loa (eye worm)	PEK/PEK protein kinase	Get druggable targets OG5_133221	All targets in OG5_133221

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	aurora kinase B	303 aa	299 aa	22.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	serine/threonine kinase 12	0.007	0.2857	0.2854
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.001	0.0203	0.0203
Schistosoma mansoni	adapter molecule crk	0.0009	0.0146	0.0146
Trypanosoma brucei	protein kinase, putative	0.0101	0.4263	1
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.007	0.2857	0.6698
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0203	0.0465
Schistosoma mansoni	tyrosine kinase	0.0006	0.0005	0.0005
Echinococcus multilocularis	tyrosine protein kinase Abl	0.001	0.0203	0.0465
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0009	0.0146	0.0331
Loa Loa (eye worm)	AUR protein kinase	0.007	0.2857	0.2854
Giardia lamblia	Aurora kinase	0.007	0.2857	0.5
Entamoeba histolytica	protein kinase, putative	0.0007	0.0039	0.008
Schistosoma mansoni	protein kinase	0.0229	1	1
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0009	0.0146	0.0141
Echinococcus multilocularis	aurora kinase A	0.007	0.2857	0.6698
Brugia malayi	SRC-1	0.001	0.0203	0.0198
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.001	0.0203	0.0465
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0203	0.0465
Schistosoma mansoni	tyrosine kinase	0.001	0.0203	0.0203
Entamoeba histolytica	protein kinase domain containing protein	0.0101	0.4263	1
Schistosoma mansoni	protein kinase	0.0229	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0203	0.0465
Echinococcus multilocularis	eukaryotic translation initiation factor 2 alpha	0.0101	0.4263	1
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.007	0.2857	0.6698
Trichomonas vaginalis	STE family protein kinase	0.0085	0.3542	1
Plasmodium vivax	serine/threonine protein kinase, putative	0.0085	0.3542	1
Brugia malayi	hypothetical protein	0.0101	0.4263	0.4261
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0203	0.0465
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.001	0.0203	0.0465
Echinococcus granulosus	eukaryotic translation initiation factor 2 alpha	0.0101	0.4263	1
Entamoeba histolytica	protein kinase , putative	0.007	0.2857	0.6698
Leishmania major	protein kinase, putative,eukaryotic translation initiation factor 2-alpha kinase precursor, putative	0.0085	0.3542	0.4867
Loa Loa (eye worm)	SRC-1	0.001	0.0203	0.0198
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.001	0.0203	0.0465
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.001	0.0203	0.0465
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.0203	0.0465
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0009	0.0146	0.0146
Echinococcus granulosus	aurora kinase A	0.007	0.2857	0.6698
Echinococcus multilocularis	c src tyrosine kinase	0.001	0.0203	0.0465
Echinococcus granulosus	growth factor receptor bound protein 2	0.0009	0.0146	0.0331
Brugia malayi	serine/threonine protein kinase 6	0.007	0.2857	0.2854
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	0.0083	0.345	0.8666
Schistosoma mansoni	nck2/grb4	0.0009	0.0146	0.0146
Schistosoma mansoni	tyrosine kinase	0.0006	0.0005	0.0005
Onchocerca volvulus		0.0006	0.0034	1
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	0.0085	0.3542	1
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.0146	0.0146
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.007	0.2857	0.6698
Trypanosoma brucei	eukaryotic translation initiation factor 2-alpha kinase 1, putative	0.0101	0.4263	1
Trypanosoma cruzi	Eukaryotic translation initiation factor 2-alpha kinase 2	0.0085	0.3542	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.001	0.0203	0.0465
Echinococcus granulosus	c src tyrosine kinase	0.001	0.0203	0.0465
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.001	0.0203	0.0465
Plasmodium falciparum	serine/threonine protein kinase, putative	0.007	0.2857	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0101	0.4263	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.001	0.0203	0.0465
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.0146	0.0146
Entamoeba histolytica	protein kinase domain containing protein	0.007	0.2857	0.6698
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.007	0.2857	0.6698
Toxoplasma gondii	aurora kinase	0.007	0.2857	0.5
Loa Loa (eye worm)	AUR protein kinase	0.007	0.2857	0.2854
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.001	0.0203	0.0465
Brugia malayi	Tyrosine-protein kinase abl-1	0.001	0.0203	0.0198
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0009	0.0146	0.0141
Schistosoma mansoni	protein kinase	0.007	0.2857	0.2857
Loa Loa (eye worm)	PEK/PEK protein kinase	0.0229	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.007	0.2857	0.2857
Schistosoma mansoni	tyrosine kinase	0.001	0.0203	0.0203
Loa Loa (eye worm)	PEK/HRI protein kinase	0.0101	0.4263	0.4261
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0146	0.0141
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.007	0.2857	0.6698
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.001	0.0203	0.0465
Echinococcus granulosus	tyrosine protein kinase Src42A	0.001	0.0203	0.0465
Schistosoma mansoni	tyrosine kinase	0.001	0.0203	0.0203
Trichomonas vaginalis	AGC family protein kinase	0.0085	0.3542	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.001	0.0203	0.0465
Entamoeba histolytica	protein kinase, putative	0.007	0.2857	0.6698
Trypanosoma brucei	eukaryotic translation initiation factor 2-alpha kinase 2	0.0085	0.3542	0.4867
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0146	0.0141
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.001	0.0203	0.0465
Entamoeba histolytica	protein kinase, putative	0.007	0.2857	0.6698
Loa Loa (eye worm)	AUR protein kinase	0.007	0.2857	0.2854
Schistosoma mansoni	tyrosine kinase	0.001	0.0203	0.0203
Leishmania major	protein kinase, putative	0.0101	0.4263	1
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0007	0.0039	0.008
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0146	0.0141
Echinococcus granulosus	NCK adaptor protein	0.0009	0.0146	0.0331
Brugia malayi	serine/threonine-protein kinase 6	0.007	0.2857	0.2854
Echinococcus multilocularis	NCK adaptor protein	0.0009	0.0146	0.0331
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.0203	0.0465
Brugia malayi	Sex muscle abnormal protein 5	0.0009	0.0146	0.0141
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0012	0.0295	0.068

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.2 nM	Inhibition of GST tagged PERK cytoplasmic domain mediated EIF2alpha phosphorylation	ChEMBL.	22827572
IC50 (binding)	= 457 nM	Inhibition of Aurora B	ChEMBL.	22827572
IC50 (binding)	= 741 nM	Inhibition of LCK	ChEMBL.	22827572
IC50 (binding)	> 10000 nM	Inhibition of PKR assessed as EIF2AK2 phosphorylation	ChEMBL.	22827572
IC50 (binding)	= 12080 nM	Inhibition of HRI assessed as EIF2AK1 phosphorylation	ChEMBL.	22827572
IC50 (binding)	= 0.1 uM	Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells after 2 hrs by Western blotting	ChEMBL.	22827572
Inhibition (binding)		Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells at 0.3 uM after 2 hrs by Western blotting	ChEMBL.	22827572

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: CHEMBL2171128

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 1681665