TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 761.043 | Formula: C42H72N4O8
H donors: 3 H acceptors: 5 LogP: 6.48 Rotable bonds: 27
Rule of 5 violations (Lipinski): 2
SMILES: CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCC[N+](C)(C)[O-])C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CCC(CC1)OCOC)Cc1ccccc1
InChi: 1S/C42H72N4O8/c1-7-8-20-38(54-39(28-33-18-13-10-14-19-33)42(50)45-24-21-34(22-25-45)53-30-52-6)41(49)44-36(27-32-16-11-9-12-17-32)37(47)29-35(31(2)3)40(48)43-23-15-26-46(4,5)51/h10,13-14,18-19,31-32,34-39,47H,7-9,11-12,15-17,20-30H2,1-6H3,(H,43,48)(H,44,49)/t35-,36-,37-,38-,39-/m0/s1
InChiKey: NLBHKBLYIITFAY-MQDBWYGVSA-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	plasmepsin IV, putative	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	subfamily A1A unassigned peptidase (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
Plasmodium knowlesi	plasmepsin IV, 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
Toxoplasma gondii	aspartyl proteinase (eimepsin), 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
Schistosoma japonicum	Cathepsin D precursor, putative	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 falciparum	plasmepsin VI	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 berghei	plasmepsin IV	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
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
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 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 berghei	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin I	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
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	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Renin, related	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
Theileria parva	cathepsin E, 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
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	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
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

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
Entamoeba histolytica	tumor susceptibility gene 101 protein, putative	0.0853	0.6766	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0001	0.0001
Plasmodium vivax	aspartyl proteinase, putative	0.0014	0.0001	0.0022
Trypanosoma cruzi	hypothetical protein, conserved	0.021	0.158	0.506
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0059	0.0364	0.0364
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0132	0.0953	0.3052
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0001	0.0001
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0059	0.0364	0.0438
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0059	0.0364	0.0364
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0059	0.0364	0.382
Plasmodium falciparum	plasmepsin IV	0.0059	0.0364	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0001	0.0001
Trypanosoma cruzi	UEV domain/Zinc finger, C3HC4 type (RING finger), putative	0.021	0.158	0.506
Echinococcus multilocularis	Kelch repeat type 1	0.0093	0.064	0.064
Brugia malayi	aspartic protease BmAsp-1, identical	0.0014	0.0001	0.0001
Trypanosoma brucei	oligopeptidase b	0.0052	0.0312	0.0998
Leishmania major	hypothetical protein, conserved	0.0401	0.3122	1
Entamoeba histolytica	hypothetical protein	0.021	0.158	0.2335
Schistosoma mansoni	hypothetical protein	0.0093	0.064	0.077
Toxoplasma gondii	aspartyl protease	0.0014	0.0001	0.0009
Trypanosoma brucei	prolyl endopeptidase	0.0132	0.0953	0.3052
Loa Loa (eye worm)	hypothetical protein	0.1254	1	1
Plasmodium falciparum	plasmepsin VI	0.0059	0.0364	1
Trypanosoma cruzi	UEV domain/Zinc finger, C3HC4 type (RING finger), putative	0.021	0.158	0.506
Entamoeba histolytica	hypothetical protein	0.021	0.158	0.2335
Trypanosoma cruzi	prolyl endopeptidase	0.0132	0.0953	0.3052
Trypanosoma cruzi	UEV domain/Zinc finger, C3HC4 type (RING finger), putative	0.021	0.158	0.506
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0001	0.0001
Plasmodium falciparum	plasmepsin VIII, putative	0.0014	0.0001	0.0022
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0052	0.0312	0.5
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0059	0.0364	0.0756
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0953	0.0953
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0014	0.0001	0.0009
Onchocerca volvulus		0.0014	0.0001	0.0009
Trypanosoma cruzi	UEV domain/Zinc finger, C3HC4 type (RING finger), putative	0.021	0.158	0.506
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0132	0.0953	1
Trypanosoma cruzi	oligopeptidase b	0.0052	0.0312	0.0998
Plasmodium falciparum	plasmepsin I	0.0059	0.0364	1
Trypanosoma cruzi	oligopeptidase b	0.0052	0.0312	0.0998
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0001	0.0001
Leishmania major	oligopeptidase b	0.0052	0.0312	0.0998
Toxoplasma gondii	aspartyl protease ASP3	0.0014	0.0001	0.0009
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0052	0.0312	0.0998
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.1291	0.1554
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0001	0.0001
Trypanosoma cruzi	UEV domain/Zinc finger, C3HC4 type (RING finger), putative	0.021	0.158	0.506
Trypanosoma cruzi	UEV domain/Zinc finger, C3HC4 type (RING finger), putative	0.021	0.158	0.506
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0001	0.0001
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0014	0	0.5
Trypanosoma cruzi	UEV domain/Zinc finger, C3HC4 type (RING finger), putative	0.021	0.158	0.506
Plasmodium falciparum	plasmepsin V	0.0014	0.0001	0.0022
Plasmodium vivax	plasmepsin V, putative	0.0014	0.0001	0.0022
Plasmodium vivax	aspartyl protease, putative	0.0014	0.0001	0.0022
Plasmodium vivax	plasmepsin IV, putative	0.0059	0.0364	1
Echinococcus multilocularis	prolyl endopeptidase	0.0132	0.0953	0.0953
Schistosoma mansoni	tsg101-related	0.1044	0.8309	1
Plasmodium vivax	aspartyl proteinase, putative	0.0059	0.0364	1
Echinococcus granulosus	tumor susceptibility gene 101 protein	0.1254	1	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0059	0.0364	0.0364
Trichomonas vaginalis	hypothetical protein	0.0611	0.4813	1
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0052	0.0312	0.0998
Trichomonas vaginalis	conserved hypothetical protein	0.021	0.158	0.3282
Schistosoma mansoni	memapsin-2 (A01 family)	0.0014	0.0001	0.0001
Trypanosoma cruzi	Vps23 core domain containing protein, putative	0.0401	0.3122	1
Echinococcus granulosus	kelch ECH associated protein 1	0.0093	0.0638	0.0638
Plasmodium vivax	aspartyl protease, putative	0.0014	0.0001	0.0022
Trypanosoma cruzi	UEV domain/Zinc finger, C3HC4 type (RING finger), putative	0.021	0.158	0.506
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0014	0.0001	0.0001
Trypanosoma cruzi	UEV domain/Zinc finger, C3HC4 type (RING finger), putative	0.021	0.158	0.506
Plasmodium falciparum	plasmepsin III	0.0014	0.0001	0.0022
Schistosoma mansoni	tsg101-related	0.1044	0.8309	1
Brugia malayi	aspartic protease BmAsp-2, identical	0.0014	0.0001	0.0001
Echinococcus granulosus	prolyl endopeptidase	0.0132	0.0953	0.0953
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.0118	0.0841	1
Brugia malayi	prolyl oligopeptidase family protein	0.0132	0.0953	0.0953
Toxoplasma gondii	aspartyl protease ASP1	0.0059	0.0364	0.382
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0001	0.0001
Plasmodium falciparum	plasmepsin IX	0.0014	0.0001	0.0022
Trypanosoma brucei	UEV domain/Zinc finger, C3HC4 type (RING finger), putative	0.021	0.158	0.506
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0052	0.0312	0.0998
Plasmodium falciparum	plasmepsin II	0.0059	0.0364	1
Brugia malayi	hypothetical protein	0.0014	0.0001	0.0001
Toxoplasma gondii	prolyl endopeptidase	0.0132	0.0953	1
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0052	0.0312	0.0998
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0132	0.0953	0.1147
Entamoeba histolytica	hypothetical protein	0.021	0.158	0.2335
Plasmodium falciparum	plasmepsin VII	0.0014	0.0001	0.0022
Echinococcus multilocularis	tumor susceptibility gene 101 protein	0.1254	1	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0132	0.0953	0.1147
Trypanosoma cruzi	hypothetical protein, conserved	0.021	0.158	0.506
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0052	0.0312	0.5
Onchocerca volvulus		0.0014	0.0001	0.0009
Plasmodium falciparum	plasmepsin X	0.0014	0.0001	0.0022
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0093	0.0638	0.0638
Trypanosoma cruzi	UEV domain/Zinc finger, C3HC4 type (RING finger), putative	0.021	0.158	0.506
Trypanosoma brucei	Vps23 core domain containing protein, putative	0.0401	0.3122	1
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0014	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.021	0.158	0.3282
Plasmodium vivax	aspartyl protease, putative	0.0014	0.0001	0.0022
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0014	0.0001	0.0001
Schistosoma mansoni	tsg101-related	0.0853	0.6766	0.8144
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0001	0.0001
Entamoeba histolytica	hypothetical protein	0.021	0.158	0.2335
Brugia malayi	hypothetical protein	0.0014	0.0001	0.0001
Echinococcus multilocularis	kelch ECH associated protein 1	0.0093	0.0638	0.0638
Trypanosoma cruzi	UEV domain/Zinc finger, C3HC4 type (RING finger), putative	0.021	0.158	0.506
Echinococcus multilocularis	kelch ECH associated protein 1	0.0093	0.0638	0.0638
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0014	0.0001	0.0001
Brugia malayi	Pepsin A precursor	0.0014	0.0001	0.0001
Loa Loa (eye worm)	aspartyl protease 6	0.0014	0.0001	0.0001
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.1291	0.1554
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0093	0.0638	0.0638
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0052	0.0312	0.0998
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0364	0.0364

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.4 nM	In vitro activity against human renin (pH 6.0)	ChEMBL.	1588555
IC50 (binding)	= 1.4 nM	In vitro activity against human renin (pH 6.0)	ChEMBL.	1588555
IC50 (binding)	= 5 nM	In vitro potency against human plasma renin at a pH of 7.4	ChEMBL.	1588555
IC50 (binding)	= 5 nM	In vitro potency against human plasma renin at a pH of 7.4	ChEMBL.	1588555

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: CHEMBL48414

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 72010