TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1028.18 | Formula: C52H65N7O13S
H donors: 10 H acceptors: 13 LogP: 4.29 Rotable bonds: 35
Rule of 5 violations (Lipinski): 4
SMILES: SC[C@@H](C(=O)Nc1ccccc1C1CC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CCC(=O)O)CCC(=O)O)CC1CCCCC1
InChi: 1S/C52H65N7O13S/c1-30(60)53-40(28-44(65)66)50(70)55-38(24-26-43(63)64)48(68)59-46(45(33-15-7-3-8-16-33)34-17-9-4-10-18-34)52(72)56-37(23-25-42(61)62)47(67)57-39(27-31-13-5-2-6-14-31)49(69)58-41(29-73)51(71)54-36-20-12-11-19-35(36)32-21-22-32/h3-4,7-12,15-20,31-32,37-41,45-46,73H,2,5-6,13-14,21-29H2,1H3,(H,53,60)(H,54,71)(H,55,70)(H,56,72)(H,57,67)(H,58,69)(H,59,68)(H,61,62)(H,63,64)(H,65,66)/t37-,38-,39-,40-,41-,46-/m0/s1
InChiKey: SAVFZQZSNVYHQD-HWEVAMLISA-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
Hepatitis C virus	Hepatitis C virus serine protease, NS3/NS4A	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	expressed protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	44 aa	29.5 %
Mycobacterium ulcerans	Maf-like protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	44 aa	38.6 %
Leishmania braziliensis	hypothetical protein, conserved	Hepatitis C virus serine protease, NS3/NS4A	54 aa	46 aa	26.1 %
Trypanosoma brucei gambiense	expression site-associated gene 3 (ESAG3)-like protein, putative	Hepatitis C virus serine protease, NS3/NS4A	54 aa	49 aa	28.6 %
Trypanosoma brucei	hypothetical protein, conserved	Hepatitis C virus serine protease, NS3/NS4A	54 aa	55 aa	30.9 %
Toxoplasma gondii	hypothetical protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	50 aa	28.0 %
Entamoeba histolytica	hypothetical protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	52 aa	23.1 %
Mycobacterium tuberculosis	Membrane-associated phospholipase C 2 PlcB	Hepatitis C virus serine protease, NS3/NS4A	54 aa	49 aa	32.7 %
Trypanosoma congolense	WD40 repeats, putative	Hepatitis C virus serine protease, NS3/NS4A	54 aa	46 aa	28.3 %
Schistosoma mansoni	hypothetical protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	44 aa	29.5 %
Trypanosoma brucei	expression site-associated gene 3 (ESAG3)-like protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	49 aa	28.6 %
Echinococcus granulosus	60S ribosomal protein L8	Hepatitis C virus serine protease, NS3/NS4A	54 aa	48 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1561	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Leishmania major	hypothetical protein, conserved	0.0567	0.3155	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0109	0	0.5
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0109	0	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0109	0	0.5
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0109	0	0.5
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0109	0	0.5
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0109	0	0.5
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0109	0	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5
Giardia lamblia	GTOR	0.0109	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0546	0.3011	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.5 uM	Inhibitory activity against Hepatitis C NS3/NS4A protease	ChEMBL.	12540231
IC50 (binding)	= 1.5 uM	Inhibitory activity against Hepatitis C NS3/NS4A protease	ChEMBL.	12540231

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.

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Detailed information for compound 402596