TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 789.915 | Formula: C38H59N7O11
H donors: 8 H acceptors: 10 LogP: 0.12 Rotable bonds: 25
Rule of 5 violations (Lipinski): 3
SMILES: OC[C@H]([C@H]([C@@H]([C@@H]([C@@H](NC(=O)C(Cc1c[nH]cn1)NC(=O)[C@@H](OC(=O)N(CCN(C(=O)N1CCOCC1)C)C)Cc1ccccc1)CC1CCCCC1)O)O)O)O
InChi: 1S/C38H59N7O11/c1-43(37(53)45-15-17-55-18-16-45)13-14-44(2)38(54)56-31(20-26-11-7-4-8-12-26)36(52)42-29(21-27-22-39-24-40-27)35(51)41-28(19-25-9-5-3-6-10-25)32(48)34(50)33(49)30(47)23-46/h4,7-8,11-12,22,24-25,28-34,46-50H,3,5-6,9-10,13-21,23H2,1-2H3,(H,39,40)(H,41,51)(H,42,52)/t28-,29?,30+,31-,32+,33+,34+/m0/s1
InChiKey: MOWGEQXIGWIIOA-SOZRXOLWSA-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	renin	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium falciparum	plasmepsin I	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	plasmepsin	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	aspartic protease BmAsp-2	Get druggable targets OG5_126885	All targets in OG5_126885
Toxoplasma gondii	aspartyl protease ASP1	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	aspartyl proteinase, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium hominis	aspartyl protease precursor	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Pepsinogen A1, related	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	ko:K01379 cathepsin D [EC3.4.23.5], putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium knowlesi	aspartyl protease, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	Cathepsin D precursor, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin II	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium parvum	membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	Get druggable targets OG5_126885	All targets in OG5_126885
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	pepsinogen, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	cathepsin E, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Renin, related	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium knowlesi	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Babesia bovis	eukaryotic aspartyl protease family protein	Get druggable targets OG5_126885	All targets in OG5_126885
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	Get druggable targets OG5_126885	All targets in OG5_126885

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	plasmepsin X	renin	406 aa	352 aa	26.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0059	0.0114	0.1326
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0086	0.0185	0.0596
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.0418	0.0383
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0086	0.0185	0.0596
Echinococcus granulosus	geminin	0.0187	0.0454	0.1675
Trypanosoma brucei	ingi protein (ORF1)	0.1056	0.2755	0.2725
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0037	0.0145
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0086	0.0185	0.0596
Schistosoma mansoni	hypothetical protein	0.0187	0.0454	0.0419
Brugia malayi	RNase H family protein	0.0971	0.2528	1
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Schistosoma mansoni	phosphoglucomutase	0.0971	0.2528	0.25
Brugia malayi	hypothetical protein	0.0086	0.0185	0.0732
Brugia malayi	hypothetical protein	0.0086	0.0185	0.0732
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.1399	0.3663	0.364
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0086	0.0185	0.0596
Brugia malayi	reverse transcriptase	0.0086	0.0185	0.0732
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0042	0.049
Trypanosoma brucei	Endonuclease-reverse transcriptase/Reverse transcriptase (RNA-dependent DNA polymerase), putative	0.0086	0.0185	0.0144
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0086	0.0185	0.0596
Brugia malayi	Zinc knuckle family protein	0.0086	0.0185	0.0732
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0059	0.0114	0.031
Plasmodium falciparum	plasmepsin IV	0.0059	0.0114	1
Plasmodium vivax	aspartyl proteinase, putative	0.0059	0.0114	1
Echinococcus granulosus	mitogen activated protein kinase	0.0056	0.0107	0.0282
Brugia malayi	RNase H family protein	0.0971	0.2528	1
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0086	0.0185	0.0596
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Plasmodium falciparum	plasmepsin I	0.0059	0.0114	1
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0086	0.0185	0.0596
Trypanosoma brucei	hypothetical protein, conserved	0.1056	0.2755	0.2725
Trypanosoma cruzi	ribonuclease H1, putative	0.0971	0.2528	1
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0086	0.0185	0.0596
Brugia malayi	intermediate filament protein	0.003	0.0037	0.0145
Toxoplasma gondii	aspartyl protease ASP1	0.0059	0.0114	0.0289
Trypanosoma brucei	unspecified product	0.1056	0.2755	0.2725
Trypanosoma brucei	RNA helicase, putative	0.3792	1	1
Trypanosoma brucei	SLACS retrotransposable element (part), putative	0.0086	0.0185	0.0144
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Trypanosoma brucei	protein kinase, putative	0.0056	0.0107	0.0065
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0086	0.0185	0.0596
Brugia malayi	hypothetical protein	0.0086	0.0185	0.0732
Trichomonas vaginalis	NeSL-1_NeSL reverse transcriptases, putative	0.0086	0.0185	0.0636
Schistosoma mansoni	serine/threonine protein kinase	0.0086	0.0187	0.015
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.0418	0.0383
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.1056	0.2755	0.2725
Giardia lamblia	Reverse transcriptase/endonuclease, putative	0.0086	0.0185	0.0323
Schistosoma mansoni	hypothetical protein	0.0086	0.0185	0.0149
Echinococcus multilocularis	importin subunit beta 1	0.0032	0.0042	0.0022
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0086	0.0185	0.0596
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0254	0.0631	0.0597
Brugia malayi	reverse transcriptase	0.0086	0.0185	0.0732
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.034	0.0859	1
Brugia malayi	MAP kinase sur-1	0.0056	0.0107	0.0423
Echinococcus granulosus	KRAB A domain containing protein	0.0086	0.0185	0.0596
Giardia lamblia	Reverse transcriptase/endonuclease, putative	0.0086	0.0185	0.0323
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0059	0.0114	0.0351
Brugia malayi	RNase H family protein	0.0971	0.2528	1
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Echinococcus multilocularis	mitogen activated protein kinase	0.0056	0.0107	0.0282
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.0107	0.0323
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0056	0.0107	0.0323
Schistosoma mansoni	protein kinase	0.0086	0.0185	0.0149
Onchocerca volvulus	Ribonuclease H1 homolog	0.0971	0.2528	1
Toxoplasma gondii	ribonuclease HI protein	0.0971	0.2528	1
Echinococcus multilocularis	snurportin 1	0.034	0.0859	0.3302
Leishmania major	ribonuclease H1, putative	0.0971	0.2528	1
Plasmodium vivax	plasmepsin IV, putative	0.0059	0.0114	1
Echinococcus multilocularis	ribonuclease H1	0.0971	0.2528	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0056	0.0107	0.1244
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0086	0.0185	0.0596
Brugia malayi	hypothetical protein	0.0086	0.0185	0.0732
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0086	0.0185	0.0596
Echinococcus granulosus	RNA directed DNA polymerase	0.0086	0.0185	0.0596
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0056	0.0107	0.0323
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0056	0.0107	0.0323
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.0107	0.0323
Trypanosoma brucei	ingi protein (ORF1)	0.1056	0.2755	0.2725
Schistosoma mansoni	phosphoglucomutase	0.0971	0.2528	0.25
Trichomonas vaginalis	reverse transcriptases, putative	0.0086	0.0185	0.0636
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Brugia malayi	Importin beta-1 subunit	0.0032	0.0042	0.0167
Brugia malayi	Zinc knuckle family protein	0.0086	0.0185	0.0732
Treponema pallidum	ribonuclease H (rnhA)	0.0971	0.2528	0.5
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0059	0.0114	0.031
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0056	0.0107	0.0323
Trichomonas vaginalis	reverse transcriptases, putative	0.0086	0.0185	0.0636
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0086	0.0185	0.0596
Giardia lamblia	Reverse transcriptase/endonuclease, putative	0.0086	0.0185	0.0323
Giardia lamblia	Reverse transcriptase/endonuclease	0.0086	0.0185	0.0323
Echinococcus granulosus	snurportin 1	0.034	0.0859	0.3302
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0056	0.0107	0.0261
Giardia lamblia	Reverse transcriptase/endonuclease, putative	0.0086	0.0185	0.0323
Giardia lamblia	Ribonuclease H	0.0971	0.2528	1
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0056	0.0107	0.0323
Brugia malayi	RNA, U transporter 1	0.0091	0.0198	0.0783
Schistosoma mansoni	serine/threonine protein kinase	0.0056	0.0107	0.0071
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0086	0.0185	0.0596
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.0107	0.0323
Trypanosoma cruzi	ribonuclease H1, putative	0.0971	0.2528	1
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Trichomonas vaginalis	CMGC family protein kinase	0.0056	0.0107	0.0323
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0037	0.0427
Echinococcus granulosus	importin subunit beta 1	0.0032	0.0042	0.0022
Trypanosoma cruzi	hypothetical protein, conserved	0.0086	0.0185	0.0636
Onchocerca volvulus		0.0086	0.0185	0.0596
Schistosoma mansoni	phosphoglucomutase	0.0971	0.2528	0.25
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0086	0.0185	0.0596
Echinococcus multilocularis	RNA directed DNA polymerase	0.0086	0.0185	0.0596
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0971	0.2528	0.5
Echinococcus multilocularis	geminin	0.0187	0.0454	0.1675
Trypanosoma brucei	SLACS reverse transcriptase, putative	0.0086	0.0185	0.0144
Plasmodium falciparum	plasmepsin VI	0.0059	0.0114	1
Trypanosoma brucei	ribonuclease H1	0.0971	0.2528	0.2496
Brugia malayi	reverse transcriptase	0.0086	0.0185	0.0732
Echinococcus granulosus	mitogen activated protein kinase 3	0.0056	0.0107	0.0282
Loa Loa (eye worm)	hypothetical protein	0.003	0.0037	0.0427
Schistosoma mansoni	hypothetical protein	0.034	0.0859	0.0826
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Schistosoma mansoni	scy1(yeast) protein kinase-like	0.0086	0.0185	0.0149
Mycobacterium tuberculosis	Possible maturase	0.0086	0.0185	0.5
Echinococcus granulosus	ribonuclease H1	0.0971	0.2528	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0056	0.0107	0.0323
Schistosoma mansoni	hypothetical protein	0.0086	0.0185	0.0149
Trichomonas vaginalis	ribonuclease H1, putative	0.0971	0.2528	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0035	0.041
Schistosoma mansoni	importin beta-1	0.0032	0.0042	0.0005
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0059	0.0114	0.0289
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0059	0.0114	0.0078
Entamoeba histolytica	hypothetical protein	0.0026	0.0026	0.5
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0056	0.0107	0.0282
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Onchocerca volvulus		0.0086	0.0185	0.0596
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0114	0.1326
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0037	0.0427
Plasmodium falciparum	plasmepsin II	0.0059	0.0114	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0056	0.0107	0.0065
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Schistosoma mansoni	hypothetical protein	0.0187	0.0454	0.0419
Brugia malayi	Pao retrotransposon peptidase family protein	0.0086	0.0185	0.0732
Trichomonas vaginalis	reverse transcriptase [C. elegans], putative	0.0086	0.0185	0.0636

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.5 nM	Concentration required for 50% inhibition of human plasma renin	ChEMBL.	1738148
IC50 (binding)	= 1.5 nM	Concentration required for 50% inhibition of human plasma renin	ChEMBL.	1738148
IC50 (binding)	= 2.4 nM	Concentration required for 50% inhibition of human kidney renin	ChEMBL.	1738148
IC50 (binding)	= 2.4 nM	Concentration required for 50% inhibition of human kidney renin	ChEMBL.	1738148

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: CHEMBL152610

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 263410