TDR Targets

Basic information

Technical information

TDR Targets ID: 1744828
Name: N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S)-2-[[(3S )-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]ca rbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobu tan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxa mide
MW: 639.785 | Formula: C33H49N7O6
H donors: 4 H acceptors: 8 LogP: 3.37 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H](C1CCCCC1)NC(=O)c1nccnc1
InChi: 1S/C33H49N7O6/c1-5-10-22(26(41)31(45)36-21-14-15-21)37-29(43)24-13-9-18-40(24)32(46)27(33(2,3)4)39-30(44)25(20-11-7-6-8-12-20)38-28(42)23-19-34-16-17-35-23/h16-17,19-22,24-25,27H,5-15,18H2,1-4H3,(H,36,45)(H,37,43)(H,38,42)(H,39,44)/t22-,24-,25+,27-/m0/s1
InChiKey: TUYVLHMUEJTDNN-UQBYDPJISA-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

N-[(1R)-1-cyclohexyl-2-[[(1R)-1-[(2S)-2-[[(1S)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-2-oxo-ethyl]pyrazine-2-carboxamide
N-[(1R)-1-cyclohexyl-2-[[(1R)-1-[[(2S)-2-[[[(1S)-1-[2-(cyclopropylamino)-1,2-dioxoethyl]butyl]amino]-oxomethyl]-1-pyrrolidinyl]-oxomethyl]-2,2-dimethylpropyl]amino]-2-oxoethyl]-2-pyrazinecarboxamide
N-[(1R)-1-cyclohexyl-2-[[(1R)-1-[(2S)-2-[[(1S)-1-[2-(cyclopropylamino)-2-keto-acetyl]butyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-2-keto-ethyl]pyrazinamide
N-[(1R)-1-cyclohexyl-2-[[(2R)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxo-hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxo-butan-2-yl]amino]-2-oxo-ethyl]pyrazine-2-carboxamide
AIDS-196071
AIDS196071
L-Prolinamide, N-[(2R)-2-cyclohexyl-2-[(pyrazinylcarbonyl)amino]acetyl]-3-methyl-D-valyl-N-[(1S)-1-[2-(cyclopropylamino)-1,2-dioxoethyl]butyl]-

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
Leishmania braziliensis	hypothetical protein, conserved	Hepatitis C virus serine protease, NS3/NS4A	54 aa	46 aa	26.1 %
Trypanosoma brucei	expression site-associated gene 3 (ESAG3)-like protein	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 %
Schistosoma japonicum	expressed protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	44 aa	29.5 %
Toxoplasma gondii	hypothetical protein	Hepatitis C virus serine protease, NS3/NS4A	54 aa	50 aa	28.0 %
Trypanosoma brucei	hypothetical protein, conserved	Hepatitis C virus serine protease, NS3/NS4A	54 aa	55 aa	30.9 %
Schistosoma mansoni	hypothetical 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 %
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 %
Echinococcus granulosus	60S ribosomal protein L8	Hepatitis C virus serine protease, NS3/NS4A	54 aa	48 aa	33.3 %
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
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0094	0.1363	0.0948
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0163	0.5417	1
Loa Loa (eye worm)	oxidoreductase	0.0094	0.1363	0.1363
Plasmodium falciparum	histone deacetylase 1	0.0163	0.5417	0.5
Brugia malayi	Fibulin-1 precursor	0.0078	0.0458	0.0845
Echinococcus multilocularis	aldo keto reductase	0.0094	0.1363	0.0948
Loa Loa (eye worm)	AStacin protease	0.0151	0.4721	0.4721
Loa Loa (eye worm)	histone deacetylase 3	0.0163	0.5417	0.5417
Echinococcus granulosus	aldo keto reductase	0.0094	0.1363	0.0948
Schistosoma mansoni	pol-related	0.0094	0.1363	0.1363
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0094	0.1363	0.0948
Onchocerca volvulus		0.0094	0.1363	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0094	0.1363	0.2515
Echinococcus multilocularis	Tolloid protein 1	0.0242	1	1
Toxoplasma gondii	histone deacetylase HDAC3	0.0163	0.5417	1
Trypanosoma cruzi	histone deacetylase 1, putative	0.0163	0.5417	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0094	0.1363	0.0948
Loa Loa (eye worm)	hypothetical protein	0.0232	0.9427	0.9427
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0094	0.1363	0.0948
Trichomonas vaginalis	histone deacetylase, putative	0.0163	0.5417	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0094	0.1363	0.0948
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0242	1	1
Toxoplasma gondii	aldose reductase, putative	0.0094	0.1363	0.1824
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0094	0.1363	0.0948
Echinococcus multilocularis	histone deacetylase 3	0.0163	0.5417	0.5198
Trichomonas vaginalis	histone deacetylase, putative	0.0163	0.5417	1
Brugia malayi	histone deacetylase 3 (HD3)	0.0163	0.5417	1
Echinococcus granulosus	histone deacetylase 1	0.0163	0.5417	0.5198
Trypanosoma cruzi	histone deacetylase 1, putative	0.0163	0.5417	1
Trichomonas vaginalis	histone deacetylase, putative	0.0163	0.5417	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0094	0.1363	0.0948
Echinococcus multilocularis	histone deacetylase 1	0.0163	0.5417	0.5198
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0094	0.1363	0.0948
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0077	0.0401	0.0401
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0163	0.5417	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0094	0.1363	0.0948
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0094	0.1363	0.0948
Schistosoma mansoni	aldo-keto reductase	0.0094	0.1363	0.1363
Onchocerca volvulus		0.0094	0.1363	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0094	0.1363	0.0948
Brugia malayi	Calcium binding EGF domain containing protein	0.0078	0.0458	0.0845
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0094	0.1363	0.5
Trichomonas vaginalis	histone deacetylase, putative	0.0163	0.5417	1
Loa Loa (eye worm)	oxidoreductase	0.0094	0.1363	0.1363
Onchocerca volvulus		0.0094	0.1363	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.5417	0.5417
Schistosoma mansoni	histone deacetylase	0.0163	0.5417	0.5417
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0458	0.0458
Loa Loa (eye worm)	oxidoreductase	0.0094	0.1363	0.1363
Echinococcus granulosus	histone deacetylase 3	0.0163	0.5417	0.5198
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0094	0.1363	0.0948
Loa Loa (eye worm)	oxidoreductase	0.0094	0.1363	0.1363
Plasmodium vivax	histone deacetylase 1, putative	0.0163	0.5417	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0094	0.1363	0.0948
Trichomonas vaginalis	histone deacetylase, putative	0.0163	0.5417	1
Leishmania major	histone deacetylase, putative	0.0163	0.5417	1
Onchocerca volvulus		0.0094	0.1363	1
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0242	1	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1652	0.1652
Echinococcus multilocularis	aldo keto reductase	0.0094	0.1363	0.0948
Onchocerca volvulus		0.0094	0.1363	1
Schistosoma mansoni	histone deacetylase	0.0163	0.5417	0.5417
Leishmania major	histone deacetylase, putative	0.0163	0.5417	1
Trypanosoma brucei	histone deacetylase 1	0.0163	0.5417	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0094	0.1363	0.0948
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0094	0.1363	0.0948
Echinococcus granulosus	hypothetical protein	0.0094	0.1363	0.0948
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0094	0.1363	0.0948
Echinococcus granulosus	aldo keto reductase	0.0094	0.1363	0.0948
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0094	0.1363	0.2515
Trichomonas vaginalis	histone deacetylase, putative	0.0163	0.5417	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0094	0.1363	0.0948
Giardia lamblia	Histone deacetylase	0.0163	0.5417	1
Echinococcus multilocularis	aldo keto reductase	0.0094	0.1363	0.0948
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0077	0.0401	0.0401
Mycobacterium tuberculosis	Probable oxidoreductase	0.0094	0.1363	0.5
Mycobacterium ulcerans	oxidoreductase	0.0094	0.1363	0.5
Loa Loa (eye worm)	hypothetical protein	0.0094	0.1363	0.1363
Schistosoma mansoni	aldo-keto reductase	0.0094	0.1363	0.1363
Brugia malayi	histone deacetylase 1 (HD1)	0.0163	0.5417	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0094	0.1363	0.0948
Entamoeba histolytica	histone deacetylase, putative	0.0163	0.5417	1
Loa Loa (eye worm)	histone deacetylase 1	0.0163	0.5417	0.5417
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0094	0.1363	0.0948
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0163	0.5417	1
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0078	0.0458	0.0458
Loa Loa (eye worm)	oxidoreductase	0.0094	0.1363	0.1363
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0094	0.1363	0.0948
Toxoplasma gondii	histone deacetylase HDAC2	0.0163	0.5417	1
Echinococcus granulosus	aldo keto reductase	0.0094	0.1363	0.0948
Brugia malayi	Histone deacetylase 1	0.0163	0.5417	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0094	0.1363	0.2515
Onchocerca volvulus		0.0094	0.1363	1
Echinococcus multilocularis	aldo keto reductase	0.0094	0.1363	0.0948
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0094	0.1363	0.2515

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1.2 uM	Inhibitory activity against hepatitis C virus NS3.4A protease	ChEMBL.	15050632

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

ChEMBL: CHEMBL2371679

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1744828