TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.548 | Formula: C22H28N4O3S
H donors: 3 H acceptors: 3 LogP: 2.17 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCCc1c(/C=C/2\C(=O)Nc3c2cc(cc3)S(=O)(=O)N)[nH]c2c1CCCC2)C
InChi: 1S/C22H28N4O3S/c1-26(2)11-5-7-16-15-6-3-4-8-19(15)24-21(16)13-18-17-12-14(30(23,28)29)9-10-20(17)25-22(18)27/h9-10,12-13,24H,3-8,11H2,1-2H3,(H,25,27)(H2,23,28,29)/b18-13-
InChiKey: IEPMVWBLBHHMSU-AQTBWJFISA-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	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
Echinococcus multilocularis	tyrosine protein kinase Srms	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
Echinococcus multilocularis	tyrosine protein kinase Fgr	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
Loa Loa (eye worm)	TK protein kinase	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
Echinococcus multilocularis	tyrosine protein kinase Src42A	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma mansoni	tyrosine kinase	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 protein kinase HCK	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
Echinococcus multilocularis	tyrosine protein kinase Blk	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 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 granulosus	tyrosine protein kinase Src42A	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 protein kinase Fyn	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:K08892 fyn-related kinase, putative	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 Fyn	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 Blk	Get druggable targets OG5_127750	All targets in OG5_127750
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase FGR, putative	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	3'partial\|tyrosine protein kinase Fgr	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
Echinococcus granulosus	tyrosine protein kinase Fyn	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
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase FYN, putative	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
Entamoeba histolytica	protein kinase, putative	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
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	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
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 granulosus	tyrosine protein kinase Src42A	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
Echinococcus granulosus	acetylcholinesterase	0.0141	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0024	0.1123	0.5
Loa Loa (eye worm)	carboxylesterase	0.0024	0.1123	0.1123
Echinococcus multilocularis	carboxylesterase 5A	0.0141	1	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0045	0.2771	0.2771
Brugia malayi	protein-tyrosine kinase	0.0041	0.2434	0.2434
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0024	0.1123	0.1123
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1123	0.1123
Onchocerca volvulus		0.0024	0.1123	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0045	0.2771	0.2771
Brugia malayi	hypothetical protein	0.0024	0.1123	0.1123
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0024	0.1123	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0024	0.1123	0.1123
Echinococcus multilocularis	neuroligin	0.0024	0.1123	0.1123
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1123	0.1123
Schistosoma mansoni	gliotactin	0.0024	0.1123	0.1123
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1123	0.1123
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0045	0.2771	0.2771
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0045	0.2771	0.2771
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.004	0.2337	0.2337
Brugia malayi	Carboxylesterase family protein	0.0024	0.1123	0.1123
Onchocerca volvulus		0.0024	0.1123	0.5
Schistosoma mansoni	acetylcholinesterase	0.0024	0.1123	0.1123
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0041	0.2434	0.2434
Echinococcus granulosus	tyrosine protein kinase Blk	0.0041	0.2434	0.2434
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0045	0.2771	0.2771
Loa Loa (eye worm)	acetylcholinesterase 1	0.0141	1	1
Brugia malayi	SRC-1	0.0045	0.2771	0.2771
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0045	0.2771	0.2771
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0141	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0024	0.1123	0.1123
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1123	0.1123
Loa Loa (eye worm)	carboxylesterase	0.0141	1	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0041	0.2434	0.2434
Echinococcus multilocularis	c src tyrosine kinase	0.001	0.0097	0.0097
Mycobacterium ulcerans	carboxylesterase, LipT	0.0024	0.1123	0.5
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0045	0.2771	0.2771
Echinococcus granulosus	tyrosine protein kinase HCK	0.0036	0.2089	0.2089
Loa Loa (eye worm)	TK protein kinase	0.0036	0.2089	0.2089
Brugia malayi	Carboxylesterase family protein	0.0024	0.1123	0.1123
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0045	0.2771	0.2771
Echinococcus granulosus	neuroligin	0.0024	0.1123	0.1123
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0024	0.1123	0.1123
Echinococcus granulosus	c src tyrosine kinase	0.001	0.0097	0.0097
Loa Loa (eye worm)	SRC-1	0.0045	0.2771	0.2771
Echinococcus granulosus	BC026374 protein S09 family	0.0024	0.1123	0.1123
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0045	0.2771	0.2771
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0024	0.1123	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0045	0.2771	0.2771
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0024	0.1123	0.1123
Schistosoma mansoni	tyrosine kinase	0.001	0.0097	0.0097
Brugia malayi	Carboxylesterase family protein	0.0024	0.1123	0.1123
Loa Loa (eye worm)	TK protein kinase	0.0041	0.2434	0.2434
Echinococcus multilocularis	acetylcholinesterase	0.0141	1	1
Schistosoma mansoni	tyrosine kinase	0.0045	0.2771	0.2771
Onchocerca volvulus		0.0024	0.1123	0.5
Schistosoma mansoni	tyrosine kinase	0.001	0.0097	0.0097
Echinococcus granulosus	para nitrobenzyl esterase	0.0024	0.1123	0.1123
Schistosoma mansoni	tyrosine kinase	0.0045	0.2771	0.2771
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0045	0.2771	0.2771
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1123	0.1123
Echinococcus granulosus	acetylcholinesterase	0.0141	1	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0024	0.1123	0.1123
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0045	0.2771	0.2771
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0024	0.1123	0.1123
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1123	0.1123
Echinococcus granulosus	tyrosine protein kinase Src42A	0.004	0.2337	0.2337
Trichomonas vaginalis	spcc417.12 protein, putative	0.0024	0.1123	0.5
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.001	0.0097	0.0097
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0045	0.2771	0.2771
Brugia malayi	Carboxylesterase family protein	0.0141	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0024	0.1123	0.1123
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.001	0.0097	0.0097
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0024	0.1123	0.1123
Loa Loa (eye worm)	hypothetical protein	0.0141	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0141	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0045	0.2771	0.2771
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0024	0.1123	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0045	0.2771	0.2771
Onchocerca volvulus		0.0024	0.1123	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0041	0.2434	0.2434
Loa Loa (eye worm)	hypothetical protein	0.0141	1	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.001	0.0097	0.0097
Loa Loa (eye worm)	carboxylesterase	0.0024	0.1123	0.1123
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0041	0.2434	0.2434
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0036	0.2089	0.2089
Brugia malayi	Tyrosine-protein kinase abl-1	0.001	0.0097	0.0097
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.001	0.0097	0.0097
Entamoeba histolytica	protein kinase, putative	0.0036	0.2089	0.5
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0045	0.2771	0.2771
Onchocerca volvulus		0.0024	0.1123	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1123	0.1123
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0045	0.2771	0.2771
Brugia malayi	Carboxylesterase family protein	0.0024	0.1123	0.1123
Echinococcus granulosus	carboxylesterase 5A	0.0141	1	1
Echinococcus granulosus	tyrosine kinase	0.0041	0.2434	0.2434

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.6 uM	Inhibitory activity against Src protein tryrosine kinase	ChEMBL.	14684325
IC50 (binding)	= 0.6 uM	Inhibitory activity against Src protein tryrosine kinase	ChEMBL.	14684325

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

No external resources registered for this compound

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 83359