TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 473.587 | Formula: C27H27N3O3S
H donors: 2 H acceptors: 3 LogP: 6.47 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OC(C)(C)C)Nc1nc2c(s1)cc(cc2)C(=O)Nc1c(C)cc(cc1C)c1ccccc1
InChi: 1S/C27H27N3O3S/c1-16-13-20(18-9-7-6-8-10-18)14-17(2)23(16)29-24(31)19-11-12-21-22(15-19)34-25(28-21)30-26(32)33-27(3,4)5/h6-15H,1-5H3,(H,29,31)(H,28,30,32)
InChiKey: BZSZGWMXNUZTGF-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

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

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
Loa Loa (eye worm)	hypothetical protein	0.0018	1	1
Echinococcus granulosus	serine protease inhibitor	0.0018	1	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.001	0.3814	0.3755
Echinococcus granulosus	Estrogen regulated protein EP45	0.0018	1	1
Schistosoma mansoni	tyrosine kinase	0.001	0.3814	0.3814
Loa Loa (eye worm)	hypothetical protein	0.0018	1	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.001	0.3814	0.3755
Echinococcus multilocularis	tyrosine protein kinase Abl	0.001	0.3814	0.3755
Schistosoma mansoni	serine protease inhibitors serpins	0.0018	1	1
Schistosoma mansoni	tyrosine kinase	0.001	0.3814	0.3814
Loa Loa (eye worm)	serpin	0.0018	1	1
Echinococcus granulosus	serine protease inhibitor	0.0018	1	1
Schistosoma mansoni	serine protease inhibitors serpins	0.0018	1	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0009	0.2744	0.2744
Onchocerca volvulus		0.0018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.2744	0.2674
Schistosoma mansoni	tyrosine kinase	0.001	0.3814	0.3814
Brugia malayi	serpin (BmSERPIN)	0.0018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	1	1
Schistosoma mansoni	tyrosine kinase	0.001	0.3814	0.3814
Loa Loa (eye worm)	serpin	0.0018	1	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.001	0.3814	0.3755
Giardia lamblia	Serpin 1	0.0018	1	0.5
Toxoplasma gondii	serpin (serine proteinase inhibitor) superfamily protein	0.0018	1	0.5
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.001	0.3814	0.3814
Brugia malayi	serpin precursor	0.0018	1	1
Schistosoma mansoni	adapter molecule crk	0.0009	0.2744	0.2744
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.001	0.3814	0.3755
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.2744	0.2674
Onchocerca volvulus		0.0018	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.001	0.3814	0.3755
Schistosoma mansoni	serine protease inhibitors serpins	0.0018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	1	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.001	0.3814	0.3755
Brugia malayi	serpin	0.0018	1	1
Loa Loa (eye worm)	serpin	0.0018	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.3814	0.3755
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.3814	0.3755
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.001	0.3814	0.3755
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.3814	0.3755
Loa Loa (eye worm)	hypothetical protein	0.0018	1	1
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0009	0.2744	0.2674
Brugia malayi	serpin	0.0018	1	1
Echinococcus granulosus	c src tyrosine kinase	0.001	0.3814	0.3755
Loa Loa (eye worm)	hypothetical protein	0.0018	1	1
Onchocerca volvulus		0.0018	1	1
Brugia malayi	SRC-1	0.001	0.3814	0.3755
Schistosoma mansoni	tyrosine kinase	0.0006	0.0095	0.0095
Schistosoma mansoni	tyrosine kinase	0.0006	0.0095	0.0095
Brugia malayi	serpin	0.0018	1	1
Schistosoma mansoni	serine protease inhibitors serpins	0.0018	1	1
Echinococcus multilocularis	Estrogen regulated protein EP45	0.0018	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.001	0.3814	0.3755
Loa Loa (eye worm)	serpin	0.0018	1	1
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0009	0.2744	0.2674
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.3814	0.3755
Loa Loa (eye worm)	SRC-1	0.001	0.3814	0.3755
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.2744	0.2744
Echinococcus multilocularis	c src tyrosine kinase	0.001	0.3814	0.3755
Brugia malayi	hypothetical protein	0.0018	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	0.3814	0.3755
Loa Loa (eye worm)	hypothetical protein	0.0018	1	1
Echinococcus multilocularis	NCK adaptor protein	0.0009	0.2744	0.2674
Echinococcus granulosus	Estrogen regulated protein EP45	0.0018	1	1
Schistosoma mansoni	serpin	0.0018	1	1
Schistosoma mansoni	serine protease inhibitors serpins	0.0018	1	1
Schistosoma mansoni	serpin	0.0018	1	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.001	0.3814	0.3755
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.001	0.3814	0.3755
Onchocerca volvulus		0.0018	1	1
Schistosoma mansoni	nck2/grb4	0.0009	0.2744	0.2744
Loa Loa (eye worm)	serpin protein 6	0.0018	1	1
Brugia malayi	serpin (BmSERPIN)	0.0018	1	1
Echinococcus multilocularis	Estrogen regulated protein EP45	0.0018	1	1
Brugia malayi	BmSERPIN	0.0018	1	1
Onchocerca volvulus		0.0018	1	1
Echinococcus multilocularis	serine protease inhibitor	0.0018	1	1
Onchocerca volvulus		0.0018	1	1
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0009	0.2744	0.2674
Toxoplasma gondii	protease inhibitor PI1	0.0018	1	0.5
Brugia malayi	Serpin protein 6	0.0018	1	1
Brugia malayi	BmSERPIN, truncated	0.0018	1	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.001	0.3814	0.3755
Brugia malayi	Sex muscle abnormal protein 5	0.0009	0.2744	0.2674
Brugia malayi	Tyrosine-protein kinase abl-1	0.001	0.3814	0.3755
Schistosoma mansoni	serine protease inhibitors serpins	0.0018	1	1
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.2744	0.2674
Echinococcus granulosus	serine protease inhibitor	0.0018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	0.3814	0.3755
Echinococcus granulosus	NCK adaptor protein	0.0009	0.2744	0.2674
Entamoeba histolytica	serine protease inhibitor, putative	0.0018	1	1
Echinococcus multilocularis	serine protease inhibitor	0.0018	1	1
Echinococcus granulosus	growth factor receptor bound protein 2	0.0009	0.2744	0.2674
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.2744	0.2744
Echinococcus granulosus	plasminogen activator inhibitor 2	0.0018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	1	1
Brugia malayi	serpin	0.0018	1	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.001	0.3814	0.3755
Brugia malayi	serpin	0.0018	1	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.001	0.3814	0.3755
Brugia malayi	serpin	0.0018	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 9.65 uM	Inhibition of human Lck protein tyrosine kinase	ChEMBL.	12798323
IC50 (binding)	= 9.65 uM	Inhibition of human Lck protein tyrosine kinase	ChEMBL.	12798323

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 309176