TDR Targets

Basic information

Technical information

TDR Targets ID: 267225
Name: N-methoxy-3-[2-[[3-[3-(methoxyamino)-3-oxopro pyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl] propanamide
MW: 498.618 | Formula: C24H26N4O4S2
H donors: 4 H acceptors: 2 LogP: 4.06 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CONC(=O)CCc1c(SSc2[nH]c3c(c2CCC(=O)NOC)cccc3)[nH]c2c1cccc2
InChi: 1S/C24H26N4O4S2/c1-31-27-21(29)13-11-17-15-7-3-5-9-19(15)25-23(17)33-34-24-18(12-14-22(30)28-32-2)16-8-4-6-10-20(16)26-24/h3-10,25-26H,11-14H2,1-2H3,(H,27,29)(H,28,30)
InChiKey: BYVXOMRKIJSLRU-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

N-methoxy-3-[2-[[3-[3-(methoxyamino)-3-oxo-propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]propanamide
3-[2-[[3-[3-keto-3-(methoxyamino)propyl]-1H-indol-2-yl]disulfanyl]-1H-indol-3-yl]-N-methoxy-propionamide
1 H-indole-3-alkanamide deriv. 10g

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SRC proto-oncogene, non-receptor tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase FGR, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Src42A	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Blk	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase HCK	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Src64B	Get druggable targets OG5_127750	All targets in OG5_127750
Loa Loa (eye worm)	SRC-1	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Src42A	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase HCK	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	ko:K08892 fyn-related kinase, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	ko:K05703 proto-oncogene tyrosine-protein kinase Fyn, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Loa Loa (eye worm)	TK protein kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fgr	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Src64B	Get druggable targets OG5_127750	All targets in OG5_127750
Brugia malayi	SRC-1	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase Yrk, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase FYN, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Lyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Srms	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Blk	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Src42A	Get druggable targets OG5_127750	All targets in OG5_127750
Loa Loa (eye worm)	TK protein kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine protein kinase Src42A	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase FYN, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Brugia malayi	protein-tyrosine kinase	Get druggable targets OG5_127750	All targets in OG5_127750
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	Get druggable targets OG5_127750	All targets in OG5_127750

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	tyrosine kinase	0.0045	0.0985	0.0985
Echinococcus granulosus	uridine phosphorylase 1	0.0079	0.1878	0.1878
Trypanosoma brucei	uridine phosphorylase	0.0079	0.1878	0.5
Echinococcus granulosus	tyrosine kinase	0.0041	0.0866	0.0866
Loa Loa (eye worm)	uridine phosphorylase	0.0079	0.1878	0.2384
Echinococcus granulosus	purine nucleoside phosphorylase	0.0379	1	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0045	0.0985	0.0985
Loa Loa (eye worm)	TK protein kinase	0.0036	0.0743	0.0943
Loa Loa (eye worm)	SRC-1	0.0045	0.0985	0.1251
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0045	0.0985	0.0985
Schistosoma mansoni	tyrosine kinase	0.001	0.0034	0.0034
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0079	0.1878	0.1878
Schistosoma mansoni	tyrosine kinase	0.0045	0.0985	0.0985
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0379	1	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0041	0.0866	0.0866
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0079	0.1878	0.1878
Echinococcus multilocularis	uridine phosphorylase 1	0.0079	0.1878	0.1878
Schistosoma mansoni	tyrosine kinase	0.001	0.0034	0.0034
Schistosoma mansoni	purine nucleoside phosphorylase	0.0379	1	1
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0379	1	0.5
Schistosoma mansoni	uridine phosphorylase	0.0079	0.1878	0.1878
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0079	0.1878	0.5
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0079	0.1878	0.5
Echinococcus multilocularis	c src tyrosine kinase	0.001	0.0034	0.0034
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0045	0.0985	0.0985
Loa Loa (eye worm)	hypothetical protein	0.0301	0.7879	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.001	0.0034	0.0034
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0079	0.1878	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0379	1	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0045	0.0985	0.0985
Brugia malayi	MTAP	0.0079	0.1878	0.1878
Echinococcus granulosus	purine nucleoside phosphorylase	0.0379	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0379	1	1
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.0379	1	1
Treponema pallidum	pfs protein (pfs)	0.0079	0.1878	0.5
Plasmodium falciparum	purine nucleoside phosphorylase	0.0079	0.1878	0.5
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0079	0.1878	0.2384
Echinococcus granulosus	tyrosine protein kinase Blk	0.0041	0.0866	0.0866
Loa Loa (eye worm)	TK protein kinase	0.0041	0.0866	0.1099
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.004	0.0831	0.0831
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0041	0.0866	0.0866
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0079	0.1878	0.5
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0079	0.1878	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0079	0.1878	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0379	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0045	0.0985	0.0985
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0079	0.1878	0.1878
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0036	0.0743	0.0743
Leishmania major	methylthioadenosine phosphorylase, putative	0.0079	0.1878	0.5
Brugia malayi	uridine phosphorylase family protein	0.0079	0.1878	0.1878
Entamoeba histolytica	hypothetical protein	0.0079	0.1878	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0079	0.1878	1
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0379	1	1
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0079	0.1878	0.5
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.001	0.0034	0.0034
Echinococcus granulosus	purine nucleoside phosphorylase	0.0379	1	1
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0079	0.1878	0.5
Toxoplasma gondii	phosphorylase family protein	0.0079	0.1878	0.5
Echinococcus granulosus	tyrosine protein kinase HCK	0.0036	0.0743	0.0743
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0079	0.1878	1
Brugia malayi	SRC-1	0.0045	0.0985	0.0985
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0045	0.0985	0.0985
Schistosoma mansoni	purine nucleoside phosphorylase	0.0379	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0045	0.0985	0.0985
Schistosoma mansoni	uridine phosphorylase	0.0079	0.1878	0.1878
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0045	0.0985	0.0985
Echinococcus granulosus	purine nucleoside phosphorylase	0.0379	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0045	0.0985	0.0985
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0045	0.0985	0.0985
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0045	0.0985	0.0985
Brugia malayi	Tyrosine-protein kinase abl-1	0.001	0.0034	0.0034
Toxoplasma gondii	phosphorylase family protein	0.0079	0.1878	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0301	0.7879	0.7879
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0041	0.0866	0.0866
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0079	0.1878	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0379	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0045	0.0985	0.0985
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.001	0.0034	0.0034
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0045	0.0985	0.0985
Echinococcus granulosus	purine nucleoside phosphorylase	0.0379	1	1
Chlamydia trachomatis	AMP nucleosidase	0.0079	0.1878	0.5
Echinococcus granulosus	c src tyrosine kinase	0.001	0.0034	0.0034
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0045	0.0985	0.0985
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0379	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0045	0.0985	0.0985
Treponema pallidum	uridine phosphorylase (udp)	0.0079	0.1878	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0045	0.0985	0.0985
Brugia malayi	protein-tyrosine kinase	0.0041	0.0866	0.0866
Echinococcus granulosus	tyrosine protein kinase Src42A	0.004	0.0831	0.0831
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0079	0.1878	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0379	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0379	1	1
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.0301	0.7879	0.7879
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0301	0.7879	0.7879
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0379	1	1
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0379	1	1
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0079	0.1878	0.5
Leishmania major	nucleoside phosphorylase-like protein	0.0079	0.1878	0.5
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0079	0.1878	0.1878
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0379	1	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0079	0.1878	0.1878
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0079	0.1878	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0041	0.0866	0.0866
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0379	1	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0045	0.0985	0.0985
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0079	0.1878	0.5
Echinococcus multilocularis	tyrosine protein kinase Abl	0.001	0.0034	0.0034

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.9 uM	Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.	ChEMBL.	7510340
IC50 (binding)	= 2.9 uM	Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.	ChEMBL.	7510340
IC50 (binding)	= 68 uM	Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)	ChEMBL.	7510340
IC50 (binding)	= 68 uM	Inhibition of the tyrosine kinase activity of the human epidermal growth factor receptor (EGFR)	ChEMBL.	7510340

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: CHEMBL154969
PubChem: 5328575

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 267225