TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 670.796 | Formula: C34H50N6O8
H donors: 5 H acceptors: 6 LogP: 4.48 Rotable bonds: 20
Rule of 5 violations (Lipinski): 2
SMILES: CCON1C[C@H](OC1=O)[C@@H]([C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC1CCCCC1)O
InChi: 1S/C34H50N6O8/c1-5-46-40-20-28(47-33(40)45)29(41)25(16-22-12-8-6-9-13-22)37-31(43)27(18-24-19-35-21-36-24)38-30(42)26(17-23-14-10-7-11-15-23)39-32(44)48-34(2,3)4/h7,10-11,14-15,19,21-22,25-29,41H,5-6,8-9,12-13,16-18,20H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,44)/t25-,26-,27-,28-,29+/m0/s1
InChiKey: SUCOFPWLDIYJOW-MYHRABSESA-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
Schistosoma mansoni	cathepsin D (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	plasmepsin IV, 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
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
Plasmodium falciparum	plasmepsin II	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin IV	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	plasmepsin	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
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	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
Theileria parva	pepsinogen, putative	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
Theileria parva	cathepsin E, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	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
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
Cryptosporidium hominis	aspartyl protease precursor	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
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	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
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
Loa Loa (eye worm)	hypothetical protein	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 falciparum	plasmepsin VI	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

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
Trypanosoma cruzi	arginine N-methyltransferase, putative	0.0047	0.0018	0.0021
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.1188	1	1
Schistosoma mansoni	adenosine deaminase-related	0.0085	0.0355	0.0332
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.1188	1	1
Plasmodium vivax	adenosine deaminase, putative	0.0085	0.0355	0.0265
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.1129	0.1109
Loa Loa (eye worm)	hypothetical protein	0.1188	1	1
Trypanosoma brucei	Protein arginine N-methyltransferase 1 catalytic subunit	0.0047	0.0018	0.0021
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.018	0.1182	0.1071
Echinococcus multilocularis	adenosylhomocysteinase	0.1054	0.8828	0.8813
Toxoplasma gondii	S-Adenosyl homocysteine hydrolase	0.1054	0.8828	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0147	0.0893	0.0876
Echinococcus granulosus	serotonin transporter	0.018	0.1182	0.1071
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.1129	0.1109
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0059	0.0124	0.0101
Loa Loa (eye worm)	hypothetical protein	0.018	0.1182	0.1165
Schistosoma mansoni	sodium/chloride dependent transporter	0.018	0.1182	0.1161
Toxoplasma gondii	hypothetical protein	0.018	0.1182	0.1215
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0059	0.0124	0.0106
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.018	0.1182	0.1161
Echinococcus granulosus	sodium and chloride dependent glycine	0.018	0.1182	0.1071
Loa Loa (eye worm)	hypothetical protein	0.018	0.1182	0.1165
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.1054	0.8828	1
Mycobacterium ulcerans	adenosine deaminase	0.0085	0.0355	0.0402
Leishmania major	adenine aminohydrolase	0.0085	0.0355	0.0402
Onchocerca volvulus		0.018	0.1182	1
Trypanosoma brucei	S-adenosylhomocysteine hydrolase, putative	0.1054	0.8828	1
Entamoeba histolytica	adenosine deaminase, putative	0.0085	0.0355	0.0382
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.018	0.1182	0.132
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.018	0.1182	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.018	0.1182	0.1161
Plasmodium vivax	adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative	0.1054	0.8828	1
Mycobacterium tuberculosis	Probable adenosine deaminase Add (adenosine aminohydrolase)	0.0085	0.0355	0.0402
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.018	0.1182	0.1071
Trypanosoma cruzi	arginine N-methyltransferase, putative	0.0047	0.0018	0.0021
Loa Loa (eye worm)	adenosylhomocysteinase	0.1054	0.8828	0.8826
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.018	0.1182	0.132
Toxoplasma gondii	adenosylhomocysteinase, putative	0.1054	0.8828	1
Schistosoma mansoni	adenosylhomocysteinase	0.0652	0.5314	0.5303
Trypanosoma cruzi	hypothetical protein	0.0393	0.3048	0.3453
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.1188	1	1
Toxoplasma gondii	hypothetical protein	0.018	0.1182	0.1215
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.018	0.1182	0.1215
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0355	0.0337
Schistosoma mansoni	adenosylhomocysteinase	0.0652	0.5314	0.5303
Brugia malayi	hypoxia-induced factor 1	0.0147	0.0893	0.0993
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.1054	0.8828	1
Onchocerca volvulus		0.018	0.1182	1
Echinococcus granulosus	adenosylhomocysteinase	0.1054	0.8828	0.8813
Echinococcus granulosus	sodium and chloride dependent glycine	0.018	0.1182	0.1071
Brugia malayi	hypothetical protein	0.0159	0.1001	0.1116
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.018	0.1182	0.132
Schistosoma mansoni	adenosylhomocysteinase	0.0652	0.5314	0.5303
Trichomonas vaginalis	adenosine deaminase, putative	0.0085	0.0355	0.0265
Leishmania major	S-adenosylhomocysteine hydrolase	0.1054	0.8828	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.018	0.1182	0.132
Schistosoma mansoni	adenosine deaminase	0.0085	0.0355	0.0332
Echinococcus multilocularis	adenosine deaminase	0.0085	0.0355	0.0234
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.018	0.1182	0.1161
Plasmodium vivax	hypothetical protein, conserved	0.018	0.1182	0.1215
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.1188	1	1
Mycobacterium tuberculosis	Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase)	0.1054	0.8828	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.018	0.1182	0.1161
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.018	0.1182	0.132
Schistosoma mansoni	adenosylhomocysteinase	0.1054	0.8828	0.8825
Loa Loa (eye worm)	serotonin transporter b	0.018	0.1182	0.1165
Loa Loa (eye worm)	hypothetical protein	0.018	0.1182	0.1165
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.018	0.1182	0.1071
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.0085	0.0355	0.0265
Echinococcus multilocularis	sodium and chloride dependent glycine	0.018	0.1182	0.1071
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.018	0.1182	0.1165
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0111	0.0093
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.018	0.1182	0.1161
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.1054	0.8828	1
Echinococcus granulosus	adenosine deaminase	0.0085	0.0355	0.0234
Loa Loa (eye worm)	hypothetical protein	0.018	0.1182	0.1165
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.0085	0.0355	0.0265
Onchocerca volvulus		0.018	0.1182	1
Mycobacterium ulcerans	S-adenosyl-L-homocysteine hydrolase	0.1054	0.8828	1
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.018	0.1182	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0124	0.0106
Echinococcus multilocularis	sodium and chloride dependent glycine	0.018	0.1182	0.1071
Loa Loa (eye worm)	hypothetical protein	0.018	0.1182	0.1165
Onchocerca volvulus		0.018	0.1182	1
Plasmodium vivax	amine transporter, putative	0.018	0.1182	0.1215
Brugia malayi	Adenosylhomocysteinase	0.1054	0.8828	1
Plasmodium falciparum	transporter, putative	0.018	0.1182	0.1215
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.018	0.1182	0.1215
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.018	0.1182	0.1215
Loa Loa (eye worm)	hypothetical protein	0.018	0.1182	0.1165
Plasmodium falciparum	adenosylhomocysteinase	0.1054	0.8828	1
Plasmodium falciparum	amino acid transporter, putative	0.018	0.1182	0.1215
Schistosoma mansoni	sodium/chloride dependent transporter	0.018	0.1182	0.1161
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.018	0.1182	0.1071
Loa Loa (eye worm)	hypothetical protein	0.1188	1	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.1001	0.0985
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0111	0.0093
Trichomonas vaginalis	adenosine deaminase, putative	0.0085	0.0355	0.0265
Schistosoma mansoni	adenosylhomocysteinase	0.0652	0.5314	0.5303
Schistosoma mansoni	sodium-dependent amino acid transporter	0.018	0.1182	0.1161
Echinococcus multilocularis	serotonin transporter	0.018	0.1182	0.1071
Entamoeba histolytica	adenosine deaminase, putative	0.0085	0.0355	0.0382
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.1054	0.8828	1
Mycobacterium leprae	putative S-adenosyl-L-homocysteine hydrolase SahH	0.1054	0.8828	1
Brugia malayi	hypothetical protein	0.018	0.1182	0.132
Loa Loa (eye worm)	hypothetical protein	0.018	0.1182	0.1165
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.018	0.1182	0.1165
Brugia malayi	PAS domain containing protein	0.0047	0.0023	0.0005
Loa Loa (eye worm)	hypothetical protein	0.018	0.1182	0.1165
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0111	0.0093
Brugia malayi	Adenosine/AMP deaminase family protein	0.0085	0.0355	0.0382
Loa Loa (eye worm)	solute carrier family 6 member 4	0.018	0.1182	0.1165
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0111	0.0093
Loa Loa (eye worm)	norepinephrine transporter	0.018	0.1182	0.1165
Treponema pallidum	sodium- and chloride- dependent transporter	0.018	0.1182	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.018	0.1182	0.1161
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.018	0.1182	0.1161
Plasmodium falciparum	adenosine deaminase	0.0085	0.0355	0.0265
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0331	0.2502	0.2732
Entamoeba histolytica	adenosylhomocysteinase, putative	0.1054	0.8828	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.3 nM	In vitro inhibition of purified human renal renin.	ChEMBL.	2187994
IC50 (binding)	= 1.3 nM	In vitro inhibition of purified human renal renin.	ChEMBL.	2187994
IC50 (binding)	= 17 nM	In vitro inhibition of human plasma renin.	ChEMBL.	2187994
IC50 (binding)	= 17 nM	In vitro inhibition of human plasma renin.	ChEMBL.	2187994

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: CHEMBL40053

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 55417