TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 571.62 | Formula: C32H33N3O7
H donors: 2 H acceptors: 5 LogP: 4.52 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@@H]2N(C1)C(=O)OCCCC/C=C\[C@H]1[C@](NC2=O)(C1)C(=O)O)c1ccccc1
InChi: 1S/C32H33N3O7/c1-40-22-12-13-24-26(15-22)33-25(20-9-5-4-6-10-20)17-28(24)42-23-16-27-29(36)34-32(30(37)38)18-21(32)11-7-2-3-8-14-41-31(39)35(27)19-23/h4-7,9-13,15,17,21,23,27H,2-3,8,14,16,18-19H2,1H3,(H,34,36)(H,37,38)/b11-7-/t21-,23-,27+,32-/m1/s1
InChiKey: ZNKKFPUPLGASNG-BHHHAAIVSA-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	No 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 %
Echinococcus granulosus	60S ribosomal protein L8	Hepatitis C virus serine protease, NS3/NS4A	54 aa	48 aa	33.3 %
Entamoeba histolytica	hypothetical protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	52 aa	23.1 %
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 congolense	WD40 repeats, putative	Hepatitis C virus serine protease, NS3/NS4A	54 aa	46 aa	28.3 %
Toxoplasma gondii	hypothetical protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	50 aa	28.0 %
Trypanosoma brucei	expression site-associated gene 3 (ESAG3)-like protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	49 aa	28.6 %
Leishmania braziliensis	hypothetical protein, conserved	Hepatitis C virus serine protease, NS3/NS4A	54 aa	46 aa	26.1 %
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 %
Mycobacterium tuberculosis	Membrane-associated phospholipase C 2 PlcB	Hepatitis C virus serine protease, NS3/NS4A	54 aa	49 aa	32.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0306	0.8535	0.8507
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0189	0.0189
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0306	0.8535	0.8507
Leishmania major	beta tubulin	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Onchocerca volvulus		0.0306	0.8535	0.5
Echinococcus multilocularis	fmrfamide receptor	0.0306	0.8535	0.8507
Echinococcus granulosus	7tm_1 domain containing protein	0.0306	0.8535	0.8507
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.0306	0.8535	0.8507
Loa Loa (eye worm)	TYRA-2 protein	0.0306	0.8535	0.8521
Echinococcus multilocularis	Tubulin beta 2C chain	0.0357	1	1
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0306	0.8535	0.8507
Trypanosoma brucei	beta tubulin	0.0357	1	1
Brugia malayi	hypothetical protein	0.0306	0.8535	0.8521
Brugia malayi	neuropeptide F receptor	0.0306	0.8535	0.8521
Brugia malayi	RE15519p	0.0306	0.8535	0.8521
Echinococcus granulosus	alpha 1A adrenergic receptor	0.0306	0.8535	0.8507
Echinococcus granulosus	Tubulin beta 2C chain	0.0357	1	1
Brugia malayi	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus multilocularis	g protein coupled receptor	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus granulosus	tm gpcr rhodopsin	0.0306	0.8535	0.8507
Loa Loa (eye worm)	tubulin beta-4 chain	0.0357	1	1
Echinococcus granulosus	thyrotropin releasing hormone receptor	0.0306	0.8535	0.8507
Loa Loa (eye worm)	tubulin beta-2A chain	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0306	0.8535	0.8521
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus granulosus	G protein coupled receptor 139	0.0306	0.8535	0.8507
Brugia malayi	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus granulosus	peptide allatostatin:somatostatin	0.0306	0.8535	0.8507
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0189	0.0189
Echinococcus granulosus	g protein coupled receptor	0.0306	0.8535	0.8507
Echinococcus multilocularis	allatostatin A receptor	0.0306	0.8535	0.8507
Trichomonas vaginalis	tubulin gamma chain, putative	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus multilocularis	dro:myosuppressin receptor	0.0306	0.8535	0.8507
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0306	0.8535	0.8521
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Schistosoma mansoni	tubulin subunit beta	0.0357	1	1
Echinococcus granulosus	neuropeptide s receptor	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus multilocularis	neuropeptide s receptor	0.0306	0.8535	0.8507
Echinococcus multilocularis	G protein coupled receptor 139	0.0306	0.8535	0.8507
Leishmania major	beta tubulin	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus granulosus	biogenic amine 5HT receptor	0.0306	0.8535	0.8507
Echinococcus granulosus	tubulin subunit beta	0.0357	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0357	1	1
Onchocerca volvulus		0.0306	0.8535	0.5
Leishmania major	beta tubulin	0.0357	1	1
Brugia malayi	putative neuropeptide receptor	0.0306	0.8535	0.8521
Brugia malayi	G-protein coupled receptor	0.0306	0.8535	0.8521
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0306	0.8535	0.8521
Onchocerca volvulus		0.0306	0.8535	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0357	1	1
Schistosoma mansoni	tubulin subunit beta	0.0357	1	1
Brugia malayi	GnHR receptor homolog	0.0306	0.8535	0.8521
Loa Loa (eye worm)	neuropeptide F receptor	0.0306	0.8535	0.8521
Echinococcus granulosus	neuropeptides capa receptor	0.0306	0.8535	0.8507
Schistosoma mansoni	tubulin subunit beta	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Schistosoma mansoni	tubulin subunit beta	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus multilocularis	serotonin receptor	0.0306	0.8535	0.8507
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0306	0.8535	0.8521
Echinococcus multilocularis	g-protein coupled receptor	0.0306	0.8535	0.8507
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0306	0.8535	0.8521
Brugia malayi	ORL1-like opioid receptor	0.0306	0.8535	0.8521
Echinococcus multilocularis	neuropeptide Y receptor	0.0306	0.8535	0.8507
Echinococcus granulosus	serotonin receptor	0.0306	0.8535	0.8507
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0306	0.8535	0.8507
Brugia malayi	Melatonin receptor type 1A	0.0306	0.8535	0.8521
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Onchocerca volvulus		0.0306	0.8535	0.5
Echinococcus multilocularis	beta tubulin	0.0357	1	1
Echinococcus multilocularis	neuropeptide receptor	0.0306	0.8535	0.8507
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0007	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0357	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0357	1	1
Onchocerca volvulus		0.0306	0.8535	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0357	1	1
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0306	0.8535	0.8507
Echinococcus granulosus	g protein coupled receptor	0.0306	0.8535	0.8507
Entamoeba histolytica	tubulin family protein	0.0357	1	0.5
Onchocerca volvulus		0.0306	0.8535	0.5
Onchocerca volvulus		0.0306	0.8535	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0306	0.8535	0.8507
Leishmania major	beta tubulin	0.0357	1	1
Echinococcus granulosus	7TM GPCR rhodopsin	0.0306	0.8535	0.8507
Leishmania major	beta tubulin	0.0357	1	1
Echinococcus multilocularis	neuropeptide receptor A26	0.0306	0.8535	0.8507
Loa Loa (eye worm)	neuropeptide F receptor	0.0306	0.8535	0.8521
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.0306	0.8535	0.8507
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0306	0.8535	0.8521
Loa Loa (eye worm)	tubulin beta chain	0.0357	1	1
Echinococcus multilocularis	beta tubulin	0.0357	1	1
Leishmania major	beta tubulin	0.0357	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0357	1	1
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Echinococcus granulosus	neuropeptide receptor	0.0306	0.8535	0.8507
Mycobacterium ulcerans	DNA polymerase IV	0.0014	0.0189	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0011	0.0126	0.0126
Echinococcus granulosus	hypothetical protein	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus granulosus	neuropeptide Y receptor	0.0306	0.8535	0.8507
Brugia malayi	larval opioid receptor	0.0306	0.8535	0.8521
Brugia malayi	Dopamine receptor protein 2	0.0306	0.8535	0.8521
Onchocerca volvulus		0.0306	0.8535	0.5
Onchocerca volvulus		0.0306	0.8535	0.5
Onchocerca volvulus		0.0306	0.8535	0.5
Onchocerca volvulus		0.0306	0.8535	0.5
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0306	0.8535	0.8521
Brugia malayi	hypothetical protein	0.0306	0.8535	0.8521
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Loa Loa (eye worm)	BEN-1 protein	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Onchocerca volvulus		0.0306	0.8535	0.5
Brugia malayi	AKH receptor	0.0306	0.8535	0.8521
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0306	0.8535	0.8521
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0306	0.8535	0.8507
Toxoplasma gondii	beta tubulin	0.0357	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Echinococcus granulosus	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Onchocerca volvulus		0.0306	0.8535	0.5
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0306	0.8535	0.8507
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	0.0306	0.8535	0.8507
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Echinococcus granulosus	beta tubulin	0.0357	1	1
Leishmania major	beta tubulin	0.0357	1	1
Giardia lamblia	Beta tubulin	0.0357	1	1
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Leishmania major	beta tubulin	0.0357	1	1
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Entamoeba histolytica	tubulin family protein	0.0357	1	0.5
Loa Loa (eye worm)	melatonin receptor type 1A	0.0306	0.8535	0.8521
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0306	0.8535	0.8507
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0189	0.0189
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0306	0.8535	0.8507
Brugia malayi	putative neuropeptide receptor NPR1	0.0306	0.8535	0.8521
Toxoplasma gondii	beta-1 tubulin, putative	0.0357	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus granulosus	neuropeptide FF receptor 2	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Loa Loa (eye worm)	tubulin beta-1 chain	0.0357	1	1
Leishmania major	beta tubulin	0.0357	1	1
Leishmania major	beta tubulin	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus granulosus	neuropeptide receptor	0.0306	0.8535	0.8507
Echinococcus granulosus	neuropeptide Y receptor	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus granulosus	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Brugia malayi	hypothetical protein	0.0306	0.8535	0.8521
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Leishmania major	beta tubulin	0.0357	1	1
Schistosoma mansoni	tubulin subunit beta	0.0357	1	1
Echinococcus multilocularis	g protein coupled receptor	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus multilocularis	orexin receptor type 2	0.0306	0.8535	0.8507
Leishmania major	beta tubulin	0.0357	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.001	0.0094	0.0094
Loa Loa (eye worm)	BEN-1 protein	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Trypanosoma brucei	unspecified product	0.0011	0.0126	0.0126
Brugia malayi	Serotonin receptor	0.0306	0.8535	0.8521
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0357	1	1
Echinococcus granulosus	neuropeptide receptor A26	0.0306	0.8535	0.8507
Echinococcus granulosus	somatostatin receptor	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Leishmania major	beta tubulin	0.0357	1	1
Brugia malayi	G protein-coupled receptor F59B2.13	0.0306	0.8535	0.8521
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.0306	0.8535	0.8507
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0306	0.8535	0.8521
Echinococcus granulosus	fmrfamide receptor	0.0306	0.8535	0.8507
Loa Loa (eye worm)	G-protein coupled receptor	0.0306	0.8535	0.8521
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.0306	0.8535	0.8507
Echinococcus multilocularis	Tubulin beta 2C chain	0.0357	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0189	0.0189
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0189	0.0189
Toxoplasma gondii	beta-tubulin, putative	0.0357	1	0.5
Brugia malayi	neuropeptide F receptor	0.0306	0.8535	0.8521
Echinococcus granulosus	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Trypanosoma brucei	DNA polymerase kappa, putative	0.001	0.0094	0.0094
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Brugia malayi	hypothetical protein	0.0306	0.8535	0.8521
Leishmania major	beta tubulin	0.0357	1	1
Brugia malayi	follicle stimulating hormone receptor	0.0306	0.8535	0.8521
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.0306	0.8535	0.8507
Giardia lamblia	Beta tubulin	0.0357	1	1
Mycobacterium ulcerans	DNA polymerase IV	0.0014	0.0189	0.5
Brugia malayi	Dopamine receptor protein 1	0.0306	0.8535	0.8521
Echinococcus multilocularis	tubulin subunit beta	0.0357	1	1
Echinococcus multilocularis	fmrfamide receptor	0.0306	0.8535	0.8507
Onchocerca volvulus		0.0306	0.8535	0.5
Brugia malayi	Dopamine receptor	0.0306	0.8535	0.8521
Echinococcus granulosus	g protein coupled receptor	0.0306	0.8535	0.8507
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0306	0.8535	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0306	0.8535	0.8507
Echinococcus granulosus	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Plasmodium falciparum	tubulin beta chain	0.0357	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Brugia malayi	Serotonin receptor	0.0306	0.8535	0.8521
Echinococcus multilocularis	somatostatin receptor	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Plasmodium vivax	tubulin beta chain, putative	0.0357	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus multilocularis	G-protein coupled receptor, putative	0.0306	0.8535	0.8507
Echinococcus multilocularis	Tubulin beta 2C chain	0.0357	1	1
Echinococcus granulosus	sex peptide receptor	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Schistosoma mansoni	tubulin subunit beta	0.0357	1	1
Trichomonas vaginalis	tubulin, putative	0.0357	1	1
Echinococcus multilocularis	neuropeptide receptor	0.0306	0.8535	0.8507
Leishmania major	beta tubulin	0.0357	1	1
Brugia malayi	G protein-coupled receptor	0.0306	0.8535	0.8521
Trypanosoma brucei	beta tubulin	0.0357	1	1
Trypanosoma brucei	beta tubulin	0.0357	1	1
Brugia malayi	sulfakinin receptor protein	0.0306	0.8535	0.8521
Trypanosoma brucei	DNA polymerase IV, putative	0.0014	0.0189	0.0189
Onchocerca volvulus		0.0306	0.8535	0.5
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0189	0.0189
Loa Loa (eye worm)	beta-tubulin	0.0357	1	1
Leishmania major	beta tubulin	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus multilocularis	serotonin receptor	0.0306	0.8535	0.8507
Echinococcus granulosus	orexin receptor type 2	0.0306	0.8535	0.8507
Giardia lamblia	Beta tubulin	0.0357	1	1
Onchocerca volvulus		0.0306	0.8535	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0014	0.0189	0.0189
Echinococcus multilocularis	g protein coupled receptor	0.0306	0.8535	0.8507
Brugia malayi	hypothetical protein	0.0306	0.8535	0.8521
Trypanosoma brucei	beta tubulin	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus granulosus	neuropeptides capa receptor	0.0306	0.8535	0.8507
Echinococcus granulosus	growth hormone secretagogue receptor type 1	0.0306	0.8535	0.8507
Brugia malayi	hypothetical protein	0.0306	0.8535	0.8521
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus granulosus	biogenic amine 5HT receptor	0.0306	0.8535	0.8507
Echinococcus granulosus	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Brugia malayi	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Trypanosoma cruzi	beta tubulin, putative	0.0357	1	1
Onchocerca volvulus		0.0306	0.8535	0.5
Echinococcus granulosus	dro:myosuppressin receptor	0.0306	0.8535	0.8507
Brugia malayi	beta-tubulin, identical	0.0357	1	1
Echinococcus granulosus	allatostatin A receptor	0.0306	0.8535	0.8507
Brugia malayi	G-protein coupled receptor	0.0306	0.8535	0.8521
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Echinococcus granulosus	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Echinococcus granulosus	beta tubulin	0.0357	1	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0189	0.0189
Echinococcus granulosus	G protein coupled 5 hydroxytryptamine receptor	0.0306	0.8535	0.8507
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0189	0.0189
Echinococcus granulosus	Tubulin beta 2C chain	0.0357	1	1
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0306	0.8535	0.5
Echinococcus multilocularis	sex peptide receptor	0.0306	0.8535	0.8507
Brugia malayi	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus multilocularis	neuropeptide Y receptor	0.0306	0.8535	0.8507
Trichomonas vaginalis	tubulin beta chain, putative	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Echinococcus granulosus	g-protein coupled receptor	0.0306	0.8535	0.8507
Echinococcus granulosus	rhodopsin orphan GPCR	0.0306	0.8535	0.8507
Leishmania major	beta tubulin	0.0357	1	1
Loa Loa (eye worm)	G-protein coupled receptor	0.0306	0.8535	0.8521
Echinococcus multilocularis	neuropeptides capa receptor	0.0306	0.8535	0.8507
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0189	0.0189
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0306	0.8535	0.8521
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0357	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.0357	1	1
Echinococcus granulosus	tm gpcr rhodopsin	0.0306	0.8535	0.8507
Echinococcus granulosus	tubulin beta 4A class IVa	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0306	0.8535	0.8521
Trichomonas vaginalis	tubulin alpha chain, putative	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.8535	0.8521
Leishmania major	beta tubulin	0.0357	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1070 nM	BindingDB_Patents: Enzymatic assay. The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay provides an indication of how effective compounds of the present invention would be in inhibiting HCV NS3/4A proteolytic activity. The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification 25 363 371. Briefly, the hydrolysis of a depsipeptide substrate, Ac-DED(Edans)EEAbu-y-[COO]ASK(Dabcyl)-NH2 (AnaSpec, San Jose, USA), was measured spectrofluorometrically in the presence of a peptide cofactor, KKGSVVIVGRIVLSGK (Ake Engstrom, Department of Medical Biochemistry and Microbiology, Uppsala University, Sweden). [Landro, 1997 #Biochem 36 9340-9348]. The enzyme (1 nM) was incubated in 50 mM HEPES, pH 7.5, 10 mM DTT, 40% glycerol, 0.1% n-octyl-D-glucoside, with 25 uM NS4A cofactor and inhibitor at 30 C. for 10 min.	ChEMBL.	No reference

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.

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External resources for this compound

ChEMBL: CHEMBL3680939

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1976737