TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 540.717 | Formula: C29H40N4O4S
H donors: 5 H acceptors: 5 LogP: 5.68 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: O=C([C@@H](NC(=O)c1cc2c(s1)cccc2)Cc1c[nH]cn1)N[C@H]([C@H](C[C@@H](C(C)C)O)O)CC1CCCCC1
InChi: 1S/C29H40N4O4S/c1-18(2)24(34)15-25(35)22(12-19-8-4-3-5-9-19)32-28(36)23(14-21-16-30-17-31-21)33-29(37)27-13-20-10-6-7-11-26(20)38-27/h6-7,10-11,13,16-19,22-25,34-35H,3-5,8-9,12,14-15H2,1-2H3,(H,30,31)(H,32,36)(H,33,37)/t22-,23-,24-,25-/m0/s1
InChiKey: QIPWQPZITPSCPA-QORCZRPOSA-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	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	Renin, related	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
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin I	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 yoelii	plasmepsin	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
Cryptosporidium hominis	aspartyl protease precursor	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
Plasmodium berghei	plasmepsin VI	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	cathepsin E, 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
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	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	Pepsinogen A1, related	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 berghei	plasmepsin IV	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 yoelii	hypothetical protein	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
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
Toxoplasma gondii	aspartyl proteinase (eimepsin), 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 yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin IV	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
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	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
Loa Loa (eye worm)	hypothetical protein	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
Plasmodium falciparum	plasmepsin II	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
Brugia malayi	nuclear receptor RXR	0.0027	0.0396	0.0396
Plasmodium falciparum	plasmepsin II	0.0059	0.1928	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0556	0.0556
Brugia malayi	hypothetical protein	0.0031	0.0556	0.0556
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0058	0.1884	0.1884
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0058	0.1884	0.1884
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0058	0.1884	0.2723
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0556	0.0166
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0058	0.1884	0.1884
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0027	0.0396	0.0529
Echinococcus granulosus	FTZ F1 alpha	0.0058	0.1884	0.2723
Onchocerca volvulus	Bile acid receptor homolog	0.0058	0.1884	1
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.2214	0.3213
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0033	0.0669	0.0482
Brugia malayi	hypothetical protein	0.0027	0.0396	0.0396
Echinococcus multilocularis	FTZ F1 alpha	0.0058	0.1884	0.2629
Schistosoma mansoni	nuclear hormone receptor	0.0027	0.0396	0.0529
Plasmodium falciparum	plasmepsin VI	0.0059	0.1928	1
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0157	0.6682	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0058	0.1884	0.1884
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0058	0.1884	0.2512
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0058	0.1884	0.1884
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0058	0.1884	0.1884
Schistosoma mansoni	metabotropic glutamate receptor	0.0033	0.0669	0.0893
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0058	0.1884	0.2629
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0027	0.0396	0.0529
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0058	0.1884	0.1884
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0058	0.1884	0.2723
Schistosoma mansoni	nuclear hormone receptor	0.0058	0.1884	0.2512
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0058	0.1884	0.1549
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0033	0.0669	0.05
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1884	0.1549
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0031	0.0556	0.0741
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0059	0.1928	0.2706
Plasmodium vivax	aspartyl proteinase, putative	0.0059	0.1928	1
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.0144	0.6048	0.5
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.7498	1
Brugia malayi	ecdysteroid receptor	0.0058	0.1884	0.1884
Plasmodium falciparum	plasmepsin I	0.0059	0.1928	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0058	0.1884	0.1549
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0031	0.0556	0.0166
Brugia malayi	RNA binding protein	0.0065	0.2214	0.2214
Toxoplasma gondii	aspartyl protease ASP1	0.0059	0.1928	1
Schistosoma mansoni	nuclear receptor	0.0027	0.0396	0.0529
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0226	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.2214	0.2953
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0556	0.0166
Brugia malayi	nuclear hormone receptor	0.0058	0.1884	0.1884
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0049	0.1421	0.1811
Echinococcus granulosus	histone acetyltransferase KAT2B	0.014	0.5858	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0058	0.1884	0.1549
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1884	0.1549
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0059	0.1928	0.1594
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1884	0.1549
Schistosoma mansoni	nuclear hormone receptor	0.0027	0.0396	0.0529
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0058	0.1884	0.2629
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0031	0.0556	0.0281
Echinococcus granulosus	tar DNA binding protein	0.0065	0.2214	0.3328
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0058	0.1884	0.2723
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1884	0.1549
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0058	0.1884	0.1884
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.2214	0.2953
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.2214	0.2953
Loa Loa (eye worm)	glutamate receptor	0.0039	0.098	0.0607
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0045	0.1242	0.1656
Brugia malayi	Nuclear hormone receptor E75	0.0027	0.0396	0.0396
Schistosoma mansoni	RAR-like nuclear receptor	0.0058	0.1884	0.2512
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0058	0.1884	0.1549
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0058	0.1884	0.1884
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.0952	0.5
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1928	0.1594
Echinococcus granulosus	ecdysone induced protein 78C	0.0058	0.1884	0.2723
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0058	0.1884	0.2723
Onchocerca volvulus	Protein ultraspiracle homolog	0.0058	0.1884	1
Schistosoma mansoni	nuclear receptor	0.0027	0.0396	0.0529
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0058	0.1884	0.2723
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1421	0.1067
Brugia malayi	nuclear hormone receptor	0.0027	0.0396	0.0396
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0058	0.1884	0.1549
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0059	0.1928	0.2571
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0058	0.1884	0.1884
Schistosoma mansoni	zinc finger protein	0.0027	0.0396	0.0529
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0059	0.1928	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.2214	0.2953
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.2214	0.1893
Brugia malayi	nuclear receptor NHR-88	0.0027	0.0396	0.0396
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0058	0.1884	0.1549
Onchocerca volvulus		0.0058	0.1884	1
Plasmodium falciparum	plasmepsin IV	0.0059	0.1928	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0058	0.1884	0.2512
Brugia malayi	TAR-binding protein	0.0065	0.2214	0.2214
Brugia malayi	tailless protein	0.0027	0.0396	0.0396
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.0952	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0058	0.1884	0.1884
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0059	0.1928	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0031	0.0556	0.0292
Schistosoma mansoni	thyroid hormone receptor	0.0058	0.1884	0.2512
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0027	0.0396	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0556	0.0166
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0059	0.1928	0.2803
Schistosoma mansoni	d-amino acid oxidase	0.0157	0.6682	0.8912
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0058	0.1884	0.2629
Loa Loa (eye worm)	steroid hormone receptor	0.0058	0.1884	0.1549
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0058	0.1884	0.2629
Brugia malayi	Nuclear hormone receptor E75	0.0027	0.0396	0.0396
Brugia malayi	Nuclear hormone receptor-like 1	0.0058	0.1884	0.1884
Schistosoma mansoni	coup transcription factor	0.0058	0.1884	0.2512
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0058	0.1884	0.2512
Brugia malayi	Steroid receptor seven-up type 2	0.0058	0.1884	0.1884
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1884	0.1549
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0144	0.6054	0.8074
Brugia malayi	conserved hypotetical protein	0.0027	0.0396	0.0396
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.2214	0.2214
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0058	0.1884	0.2512
Loa Loa (eye worm)	RNA binding protein	0.0065	0.2214	0.1893
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0058	0.1884	0.1549
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0058	0.1884	0.2512
Schistosoma mansoni	thyroid hormone receptor	0.0058	0.1884	0.2512
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.1123	0.133
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1884	0.1549
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0036	0.08	0.08
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0058	0.1884	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0027	0.0396	0.0396
Brugia malayi	orphan nuclear receptor NR2E1	0.0027	0.0396	0.0396
Loa Loa (eye worm)	acetyltransferase	0.0144	0.6054	0.5891
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0027	0.0396	0.0396
Echinococcus multilocularis	ecdysone induced protein 78C	0.0058	0.1884	0.2629
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0049	0.1421	0.1876
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1884	0.1549
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0556	0.0166
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0058	0.1884	0.1884
Schistosoma mansoni	retinoic acid receptor RXR	0.0058	0.1884	0.2512
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0058	0.1884	0.2629
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1884	0.1549
Brugia malayi	photoreceptor-specific nuclear receptor	0.0058	0.1884	0.1884
Brugia malayi	nuclear receptor NHR-88	0.0058	0.1884	0.1884
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0058	0.1884	0.2512
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0058	0.1884	0.2723
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.2214	0.1893
Brugia malayi	steroid hormone receptor	0.0058	0.1884	0.1884
Brugia malayi	ecdysone receptor	0.0027	0.0396	0.0396
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0058	0.1884	0.2512
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0058	0.1884	0.2723
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0144	0.6054	1
Loa Loa (eye worm)	hypothetical protein	0.0157	0.6682	0.6546
Brugia malayi	acetyltransferase, GNAT family protein	0.0144	0.6054	0.6054
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0039	0.098	0.098
Brugia malayi	Nuclear hormone receptor-like 1	0.0031	0.0556	0.0556
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.7498	1
Plasmodium vivax	plasmepsin IV, putative	0.0059	0.1928	1
Brugia malayi	nuclear receptor RXR	0.0031	0.0556	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0556	0.0166
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0058	0.1884	0.2629
Brugia malayi	nuclear receptor NHR-67	0.0027	0.0396	0.0396
Brugia malayi	hypothetical protein	0.0031	0.0556	0.0556
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0031	0.0556	0.0741
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0058	0.1884	0.1884
Brugia malayi	hypothetical protein	0.0027	0.0396	0.0396
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0058	0.1884	0.2629
Schistosoma mansoni	nuclear receptor nhr-48	0.0027	0.0396	0.0529
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.2214	0.2953
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.0157	0.6682	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8200 nM	In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50	ChEMBL.	No reference
IC50 (binding)	= 8200 nM	In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50	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.

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 81725