TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 739.86 | Formula: C40H49N7O7
H donors: 7 H acceptors: 7 LogP: 3.41 Rotable bonds: 25
Rule of 5 violations (Lipinski): 3
SMILES: O=C(N[C@H](C(=O)N[C@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(C)C)O)Cc1ccccc1)Cc1nc[nH]c1)COc1ccccc1
InChi: 1S/C40H49N7O7/c1-26(2)18-33(39(52)47-32(38(41)51)20-28-14-8-4-9-15-28)44-36(49)22-35(48)31(19-27-12-6-3-7-13-27)46-40(53)34(21-29-23-42-25-43-29)45-37(50)24-54-30-16-10-5-11-17-30/h3-17,23,25-26,31-35,48H,18-22,24H2,1-2H3,(H2,41,51)(H,42,43)(H,44,49)(H,45,50)(H,46,53)(H,47,52)/t31-,32-,33-,34-,35-/m0/s1
InChiKey: GPRUYLDATGQOHQ-ZZTWKDBPSA-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 vivax	aspartyl proteinase, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin VI	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
Theileria parva	cathepsin E, putative	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
Plasmodium yoelii	plasmepsin	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
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	pepsinogen, 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
Schistosoma japonicum	Cathepsin D precursor, putative	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 I	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 berghei	plasmepsin IV	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
Cryptosporidium parvum	membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain	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
Plasmodium falciparum	plasmepsin II	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
Neospora caninum	Pepsinogen A1, related	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Renin, related	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 falciparum	plasmepsin IV	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
Plasmodium yoelii	hypothetical protein	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
Toxoplasma gondii	aspartyl proteinase (eimepsin), 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
Loa Loa (eye worm)	aspartic protease BmAsp-2	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
Plasmodium knowlesi	plasmepsin IV, 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

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
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.6839	0.8426
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0196	0.8049	1
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0075	0.1429	0.1392
Echinococcus granulosus	geminin	0.0166	0.6409	0.6275
Treponema pallidum	flavodoxin	0.0075	0.1429	0.5
Schistosoma mansoni	cytochrome P450 reductase	0.0196	0.8049	1
Loa Loa (eye worm)	hypothetical protein	0.0196	0.8049	0.8049
Loa Loa (eye worm)	flavodoxin family protein	0.0075	0.1429	0.1429
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0075	0.1429	0.1392
Toxoplasma gondii	flavodoxin domain-containing protein	0.0097	0.2648	1
Brugia malayi	flavodoxin family protein	0.0075	0.1429	0.1429
Chlamydia trachomatis	sulfite reductase	0.0121	0.3948	0.5
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0075	0.1429	0.1392
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0196	0.8049	1
Giardia lamblia	Nitric oxide synthase, inducible	0.0174	0.683	1
Plasmodium vivax	hypothetical protein, conserved	0.0075	0.1429	0.1168
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0196	0.8049	0.7976
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0075	0.1429	0.1392
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0059	0.0554	0.0253
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0059	0.0554	0.0851
Schistosoma mansoni	diflavin oxidoreductase	0.0097	0.2648	0.2976
Plasmodium falciparum	nitric oxide synthase, putative	0.0196	0.8049	1
Plasmodium vivax	flavodoxin domain containing protein	0.0174	0.683	0.8374
Echinococcus multilocularis	geminin	0.0166	0.6409	0.6275
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0196	0.8049	0.7976
Toxoplasma gondii	aspartyl protease ASP1	0.0059	0.0554	0.0851
Entamoeba histolytica	type A flavoprotein, putative	0.0075	0.1429	0.5
Toxoplasma gondii	flavodoxin domain-containing protein	0.0097	0.2648	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0075	0.1429	0.1392
Entamoeba histolytica	type A flavoprotein, putative	0.0075	0.1429	0.5
Brugia malayi	MAP kinase sur-1	0.0055	0.0359	0.0359
Schistosoma mansoni	hypothetical protein	0.0166	0.6409	0.7867
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0554	0.0554
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0059	0.0554	0.0253
Leishmania major	cytochrome P450 reductase, putative	0.0174	0.683	0.8415
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0196	0.8049	0.5
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0055	0.0359	0.0359
Entamoeba histolytica	type A flavoprotein, putative	0.0075	0.1429	0.5
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0196	0.8049	0.7976
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0196	0.8049	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0059	0.0554	0.0554
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0059	0.0554	0.0202
Brugia malayi	flavodoxin family protein	0.0196	0.8049	0.8049
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0196	0.8049	0.8049
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0196	0.8049	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0075	0.1429	0.1392
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.6839	0.8426
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0075	0.1429	0.1392
Loa Loa (eye worm)	hypothetical protein	0.0232	1	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0059	0.0554	0.0202
Giardia lamblia	Hypothetical protein	0.0174	0.683	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0196	0.8049	1
Leishmania major	hypothetical protein, conserved	0.0075	0.1429	0.1392
Echinococcus multilocularis	methionine synthase reductase	0.0121	0.3948	0.3723
Trypanosoma cruzi	p450 reductase, putative	0.0196	0.8049	1
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0196	0.8049	1
Echinococcus granulosus	methionine synthase reductase	0.0121	0.3948	0.3723
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0196	0.8049	0.7976
Schistosoma mansoni	hypothetical protein	0.0166	0.6409	0.7867
Leishmania major	p450 reductase, putative	0.0196	0.8049	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0174	0.683	0.8415
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0075	0.1429	0.1392
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0196	0.8049	1
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0075	0.1429	0.1168
Entamoeba histolytica	type A flavoprotein, putative	0.0075	0.1429	0.5
Brugia malayi	FAD binding domain containing protein	0.0121	0.3948	0.3948
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0099	0.273	0.3082
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0196	0.8049	1
Trichomonas vaginalis	sulfite reductase, putative	0.0196	0.8049	1
Brugia malayi	FAD binding domain containing protein	0.0196	0.8049	0.8049
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0121	0.3948	0.3948
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0121	0.3948	0.4667
Entamoeba histolytica	type A flavoprotein, putative	0.0075	0.1429	0.5
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	1	1
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0075	0.1429	0.1168
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0196	0.8049	1
Echinococcus granulosus	survival motor neuron protein 1	0.0232	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 0.000001 M	Inhibition of human plasma renin	ChEMBL.	3906131
IC50 (binding)	> 0.000001 M	Inhibition of Renin	ChEMBL.	3906131
Ki (binding)	= 0.00000058 M	Inhibition of human kidney renin	ChEMBL.	3906131

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: CHEMBL3144409

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 1848277