TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1070.11 | Formula: C52H66F3N7O14
H donors: 10 H acceptors: 14 LogP: 4.84 Rotable bonds: 37
Rule of 5 violations (Lipinski): 4
SMILES: CC(C[C@@H](C(=O)N[C@@H](C(=O)C(=O)N[C@H](c1ccc2c(c1)cccc2)C)CC(F)(F)F)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)O)CC(=O)O)CCC(=O)O)C
InChi: 1S/C52H66F3N7O14/c1-27(2)22-35(46(72)61-38(26-52(53,54)55)43(70)49(75)56-29(4)32-17-16-30-13-10-11-15-33(30)23-32)60-50(76)44(51(5,6)7)62-48(74)36(24-31-14-9-8-12-28(31)3)59-45(71)34(18-20-40(64)65)58-47(73)37(25-42(68)69)57-39(63)19-21-41(66)67/h8-17,23,27,29,34-38,44H,18-22,24-26H2,1-7H3,(H,56,75)(H,57,63)(H,58,73)(H,59,71)(H,60,76)(H,61,72)(H,62,74)(H,64,65)(H,66,67)(H,68,69)/t29-,34-,35-,36-,37-,38+,44+/m0/s1
InChiKey: HOTYIQRBUUORJU-MGDWCJICSA-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
Toxoplasma gondii	hypothetical protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	50 aa	28.0 %
Echinococcus granulosus	60S ribosomal protein L8	Hepatitis C virus serine protease, NS3/NS4A	54 aa	48 aa	33.3 %
Trypanosoma congolense	WD40 repeats, putative	Hepatitis C virus serine protease, NS3/NS4A	54 aa	46 aa	28.3 %
Entamoeba histolytica	hypothetical protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	52 aa	23.1 %
Leishmania braziliensis	hypothetical protein, conserved	Hepatitis C virus serine protease, NS3/NS4A	54 aa	46 aa	26.1 %
Mycobacterium tuberculosis	Membrane-associated phospholipase C 2 PlcB	Hepatitis C virus serine protease, NS3/NS4A	54 aa	49 aa	32.7 %
Schistosoma mansoni	hypothetical protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	44 aa	29.5 %
Trypanosoma brucei	hypothetical protein, conserved	Hepatitis C virus serine protease, NS3/NS4A	54 aa	55 aa	30.9 %
Mycobacterium ulcerans	Maf-like protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	44 aa	38.6 %
Schistosoma japonicum	expressed protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	44 aa	29.5 %
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	expression site-associated gene 3 (ESAG3)-like protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	49 aa	28.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	heat shock protein	0.0142	0.2631	0.4204
Trypanosoma cruzi	heat shock protein 90, putative	0.0113	0.1723	0.655
Trypanosoma brucei	heat shock protein, putative	0.0142	0.2631	1
Trichomonas vaginalis	endoplasmin, putative	0.0087	0.0908	0.345
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1916	0.1916
Trypanosoma cruzi	heat shock protein 85, putative	0.0113	0.1723	0.655
Echinococcus multilocularis	tar DNA binding protein	0.0164	0.3347	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0119	0.1916	0.5723
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Echinococcus granulosus	GPCR family 2	0.0119	0.1916	0.5723
Trypanosoma brucei	heat shock protein 90, putative	0.0142	0.2631	1
Plasmodium falciparum	endoplasmin, putative	0.0087	0.0908	0.345
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Trypanosoma brucei	heat shock protein, putative	0.0142	0.2631	1
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0113	0.1723	0.5
Treponema pallidum	heat shock protein 90	0.0113	0.1723	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0119	0.1916	0.5723
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0376	1	1
Trypanosoma brucei	heat shock protein 90, putative	0.0142	0.2631	1
Entamoeba histolytica	heat shock protein 90, putative	0.0142	0.2631	1
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0164	0.3347	0.3347
Trypanosoma cruzi	heat shock protein 85, putative	0.0142	0.2631	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0142	0.2631	1
Brugia malayi	Endoplasmin precursor	0.0142	0.2631	0.2631
Echinococcus multilocularis	GPCR, family 2	0.0119	0.1916	0.5723
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0113	0.1723	0.5148
Schistosoma mansoni	hypothetical protein	0.0119	0.1916	0.3061
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0119	0.1916	0.1916
Schistosoma mansoni	endoplasmin	0.0142	0.2631	0.4204
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Trypanosoma brucei	heat shock protein, putative	0.0142	0.2631	1
Echinococcus granulosus	heat shock protein 90	0.0113	0.1723	0.5148
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0113	0.1723	0.655
Trypanosoma brucei	heat shock protein, putative	0.0142	0.2631	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0119	0.1916	0.5723
Echinococcus granulosus	tar DNA binding protein	0.0164	0.3347	1
Schistosoma mansoni	hypothetical protein	0.0257	0.6258	1
Plasmodium vivax	endoplasmin, putative	0.0142	0.2631	1
Plasmodium vivax	heat shock protein 86, putative	0.0142	0.2631	1
Trichomonas vaginalis	heat shock protein, putative	0.0113	0.1723	0.655
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0058	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0198	0.4411	0.4411
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Toxoplasma gondii	heat shock protein HSP90	0.0142	0.2631	1
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0084	0.0805	0.3058
Loa Loa (eye worm)	RNA binding protein	0.0164	0.3347	0.3347
Brugia malayi	latrophilin 2 splice variant baaae	0.0257	0.6258	0.6258
Trypanosoma brucei	heat shock protein, putative	0.0142	0.2631	1
Echinococcus granulosus	heat shock protein 90	0.0142	0.2631	0.7861
Schistosoma mansoni	tar DNA-binding protein	0.0164	0.3347	0.5348
Entamoeba histolytica	heat shock protein 90, putative	0.0142	0.2631	1
Trichomonas vaginalis	heat shock protein, putative	0.0142	0.2631	1
Loa Loa (eye worm)	endoplasmin	0.0142	0.2631	0.2631
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0119	0.1916	0.1916
Brugia malayi	Latrophilin receptor protein 2	0.0119	0.1916	0.1916
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Schistosoma mansoni	hypothetical protein	0.0119	0.1916	0.3061
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Plasmodium falciparum	heat shock protein 90	0.0142	0.2631	1
Echinococcus multilocularis	heat shock protein	0.0142	0.2631	0.7861
Trypanosoma brucei	heat shock protein, putative	0.0142	0.2631	1
Trichomonas vaginalis	heat shock protein, putative	0.0087	0.0908	0.345
Echinococcus granulosus	heat shock protein	0.0142	0.2631	0.7861
Schistosoma mansoni	hypothetical protein	0.0119	0.1916	0.3061
Brugia malayi	RNA recognition motif domain containing protein	0.0164	0.3347	0.3347
Schistosoma mansoni	tar DNA-binding protein	0.0164	0.3347	0.5348
Trichomonas vaginalis	heat shock protein, putative	0.0113	0.1723	0.655
Brugia malayi	heat shock protein 90	0.0142	0.2631	0.2631
Mycobacterium ulcerans	heat shock protein 90	0.0113	0.1723	0.5
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Trypanosoma brucei	heat shock protein, putative	0.0142	0.2631	1
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Trypanosoma cruzi	Heat shock protein 83, putative	0.0142	0.2631	1
Trypanosoma brucei	heat shock protein, putative	0.0142	0.2631	1
Schistosoma mansoni	tar DNA-binding protein	0.0164	0.3347	0.5348
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0376	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0142	0.2631	1
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Loa Loa (eye worm)	heat shock protein 90	0.0142	0.2631	0.2631
Schistosoma mansoni	heat shock protein	0.0142	0.2631	0.4204
Echinococcus multilocularis	heat shock protein 90	0.0142	0.2631	0.7861
Schistosoma mansoni	tar DNA-binding protein	0.0164	0.3347	0.5348
Loa Loa (eye worm)	TAR-binding protein	0.0164	0.3347	0.3347
Trichomonas vaginalis	heat shock protein, putative	0.0113	0.1723	0.655
Toxoplasma gondii	heat shock protein 90, putative	0.0142	0.2631	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0198	0.4411	0.4411
Brugia malayi	TAR-binding protein	0.0164	0.3347	0.3347
Trypanosoma brucei	Heat shock protein 83, putative	0.0142	0.2631	1
Loa Loa (eye worm)	hypothetical protein	0.0376	1	1
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Echinococcus multilocularis	heat shock protein 90	0.0113	0.1723	0.5148
Loa Loa (eye worm)	hypothetical protein	0.0257	0.6258	0.6258
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0119	0.1916	0.5723
Trypanosoma cruzi	heat shock protein 85, putative	0.0142	0.2631	1
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0113	0.1723	0.5
Leishmania major	heat shock protein 83-1	0.0142	0.2631	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0142	0.2631	1
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0113	0.1723	0.5
Echinococcus granulosus	endoplasmin	0.0113	0.1723	0.5148
Brugia malayi	RNA binding protein	0.0164	0.3347	0.3347
Schistosoma mansoni	tar DNA-binding protein	0.0164	0.3347	0.5348
Schistosoma mansoni	endoplasmin	0.0142	0.2631	0.4204
Schistosoma mansoni	hypothetical protein	0.0119	0.1916	0.3061
Echinococcus multilocularis	endoplasmin	0.0113	0.1723	0.5148

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 4 nM	Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease	ChEMBL.	11212109
IC50 (binding)	= 4 nM	Inhibition of hepatitis c virus Non structural protein 3 protease/Non structural protein 4A protease	ChEMBL.	11212109

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 402565