TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 701.676 | Formula: C32H52IN3O6
H donors: 5 H acceptors: 5 LogP: 6.98 Rotable bonds: 20
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)CC(C)C)Cc1ccc(cc1)I
InChi: 1S/C32H52IN3O6/c1-6-42-32(41)36-27(19-23-12-14-24(33)15-13-23)31(40)35-26(16-20(2)3)30(39)34-25(18-22-10-8-7-9-11-22)29(38)28(37)17-21(4)5/h12-15,20-22,25-29,37-38H,6-11,16-19H2,1-5H3,(H,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-,29+/m0/s1
InChiKey: TYLAYGSYBANABY-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
Plasmodium knowlesi	plasmepsin IV, 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
Theileria parva	cathepsin E, 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
Babesia bovis	eukaryotic aspartyl protease family protein	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	plasmepsin	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 berghei	plasmepsin VI	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 mansoni	cathepsin D (A01 family)	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 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	subfamily A1A unassigned peptidase (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 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 berghei	plasmepsin IV	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
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
Cryptosporidium parvum	membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain	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	ko:K01379 cathepsin D [EC3.4.23.5], putative	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
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
Plasmodium falciparum	plasmepsin II	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 vivax	plasmepsin IV, 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
Toxoplasma gondii	aspartyl protease ASP1	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)	heat shock protein 90	0.0142	0.7272	0.7524
Trypanosoma cruzi	heat shock protein 85, putative	0.0142	0.7272	1
Entamoeba histolytica	protein kinase, putative	0.017	0.9631	1
Plasmodium falciparum	plasmepsin II	0.0059	0.024	0.0106
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Plasmodium falciparum	endoplasmin, putative	0.0087	0.2617	0.345
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0113	0.482	0.5
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0111	0.4686	0.6361
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Trypanosoma brucei	heat shock protein, putative	0.0142	0.7272	0.7509
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0168	0.9455	0.9816
Entamoeba histolytica	heat shock protein 90, putative	0.0142	0.7272	0.7524
Trichomonas vaginalis	AGC family protein kinase	0.017	0.9631	1
Toxoplasma gondii	heat shock protein 90, putative	0.0142	0.7272	0.7651
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0059	0.024	0.0136
Trypanosoma brucei	heat shock protein, putative	0.0142	0.7272	0.7509
Echinococcus multilocularis	nervana 2	0.011	0.4581	0.6244
Schistosoma mansoni	serine/threonine-protein kinase	0.0113	0.4861	0.4807
Entamoeba histolytica	protein kinase, putative	0.017	0.9631	1
Echinococcus multilocularis	nervana 2	0.011	0.4581	0.6244
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Schistosoma mansoni	endoplasmin	0.0142	0.7272	0.7243
Brugia malayi	heat shock protein 90	0.0142	0.7272	0.7524
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0113	0.482	0.6578
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0058	0.0165	0.0083
Plasmodium falciparum	plasmepsin I	0.0059	0.024	0.0106
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0059	0.024	0.0141
Trypanosoma brucei	Heat shock protein 83, putative	0.0142	0.7272	0.7509
Trypanosoma cruzi	Heat shock protein 83, putative	0.0142	0.7272	1
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0059	0.024	0.0081
Trypanosoma brucei	heat shock protein, putative	0.0142	0.7272	0.7509
Loa Loa (eye worm)	AGC/AKT protein kinase	0.017	0.9631	1
Trypanosoma brucei	heat shock protein, putative	0.0142	0.7272	0.7509
Plasmodium vivax	heat shock protein 86, putative	0.0142	0.7272	1
Trichomonas vaginalis	AGC family protein kinase	0.017	0.9631	1
Toxoplasma gondii	aspartyl protease ASP1	0.0059	0.024	0.0081
Trypanosoma cruzi	heat shock protein 90, putative	0.0084	0.2338	0.3058
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0111	0.4686	0.6361
Trypanosoma brucei	heat shock protein, putative	0.0142	0.7272	0.7509
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0113	0.482	0.5
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Toxoplasma gondii	AGC kinase	0.0168	0.9455	1
Plasmodium falciparum	heat shock protein 90	0.0142	0.7272	1
Echinococcus multilocularis	heat shock protein 90	0.0113	0.482	0.6578
Trichomonas vaginalis	heat shock protein, putative	0.0113	0.482	0.5005
Echinococcus granulosus	nervana 2	0.011	0.4581	0.6244
Trypanosoma brucei	heat shock protein 90, putative	0.0142	0.7272	0.7509
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0113	0.4861	0.4993
Entamoeba histolytica	90 kDa heat shock protein, putative	0.0058	0.0165	0.0063
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0113	0.482	0.655
Trichomonas vaginalis	AGC family protein kinase	0.0057	0.0105	0.0109
Plasmodium vivax	endoplasmin, putative	0.0142	0.7272	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0168	0.9455	0.9816
Trypanosoma cruzi	heat shock protein 85, putative	0.0142	0.7272	1
Mycobacterium ulcerans	heat shock protein 90	0.0113	0.482	0.5
Trichomonas vaginalis	AGC family protein kinase	0.017	0.9631	1
Trichomonas vaginalis	AGC family protein kinase	0.0057	0.0105	0.0109
Schistosoma mansoni	heat shock protein	0.0142	0.7272	0.7243
Echinococcus granulosus	heat shock protein	0.0142	0.7272	1
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Echinococcus granulosus	serine threonine protein kinase nrc	0.0111	0.4686	0.6391
Trypanosoma brucei	rac serine-threonine kinase, putative	0.017	0.9631	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	1	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0059	0.024	0.0188
Trypanosoma cruzi	Protein kinase B	0.0113	0.4861	0.6608
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Schistosoma mansoni	heat shock protein	0.0058	0.0165	0.006
Trypanosoma cruzi	heat shock protein 90, putative	0.0142	0.7272	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.011	0.4581	0.6244
Trichomonas vaginalis	AGC family protein kinase	0.017	0.9631	1
Trichomonas vaginalis	heat shock protein, putative	0.0142	0.7272	0.7551
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0111	0.4686	0.6391
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Loa Loa (eye worm)	heat shock protein 75	0.0058	0.0165	0.0063
Echinococcus granulosus	heat shock protein 90	0.0142	0.7272	1
Brugia malayi	Protein kinase domain containing protein	0.017	0.9631	1
Trichomonas vaginalis	AGC family protein kinase	0.017	0.9631	1
Schistosoma mansoni	endoplasmin	0.0142	0.7272	0.7243
Trichomonas vaginalis	heat shock protein, putative	0.0113	0.482	0.5005
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0142	0.7272	1
Brugia malayi	Hsp90 protein	0.0058	0.0165	0.0063
Plasmodium vivax	aspartyl proteinase, putative	0.0059	0.024	0.0106
Echinococcus granulosus	Glutaredoxin protein 5	0.011	0.4581	0.6244
Echinococcus multilocularis	rac serine:threonine kinase	0.0113	0.4861	0.6636
Echinococcus granulosus	endoplasmin	0.0113	0.482	0.6578
Echinococcus granulosus	nervana 2	0.011	0.4581	0.6244
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0113	0.4861	0.6608
Trypanosoma cruzi	heat shock protein 85, putative	0.0142	0.7272	1
Plasmodium vivax	plasmepsin IV, putative	0.0059	0.024	0.0106
Trichomonas vaginalis	heat shock protein, putative	0.0087	0.2617	0.2718
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.011	0.4581	0.6244
Loa Loa (eye worm)	hypothetical protein	0.0059	0.024	0.0141
Loa Loa (eye worm)	endoplasmin	0.0142	0.7272	0.7524
Trypanosoma cruzi	heat shock protein 90, putative	0.0113	0.482	0.655
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0058	0.0165	0.5
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0113	0.4861	0.4993
Trichomonas vaginalis	AGC family protein kinase	0.017	0.9631	1
Toxoplasma gondii	heat shock protein HSP90	0.0142	0.7272	0.7651
Schistosoma mansoni	serine/threonine-protein kinase	0.0113	0.4861	0.4807
Trichomonas vaginalis	heat shock protein, putative	0.0113	0.482	0.5005
Plasmodium falciparum	plasmepsin VI	0.0059	0.024	0.0106
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0113	0.482	0.5
Echinococcus multilocularis	heat shock protein 90	0.0142	0.7272	1
Trichomonas vaginalis	AGC family protein kinase	0.017	0.9631	1
Entamoeba histolytica	protein kinase 2, putative	0.0111	0.4686	0.4809
Echinococcus multilocularis	heat shock protein	0.0142	0.7272	1
Schistosoma mansoni	heat shock protein	0.0142	0.7272	0.7243
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0111	0.4686	0.6391
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0058	0.0165	0.0083
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Trichomonas vaginalis	AGC family protein kinase	0.0057	0.0105	0.0109
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Plasmodium falciparum	plasmepsin IV	0.0059	0.024	0.0106
Echinococcus granulosus	heat shock protein 90	0.0113	0.482	0.6578
Echinococcus granulosus	serine/threonine protein kinase	0.0113	0.4861	0.6636
Trypanosoma brucei	heat shock protein, putative	0.0142	0.7272	0.7509
Trypanosoma cruzi	heat shock protein 85, putative	0.0113	0.482	0.655
Treponema pallidum	heat shock protein 90	0.0113	0.482	0.5
Echinococcus multilocularis	endoplasmin	0.0113	0.482	0.6578
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Trichomonas vaginalis	AGC family protein kinase	0.0059	0.0281	0.0292
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0059	0.024	0.0188
Brugia malayi	Endoplasmin precursor	0.0142	0.7272	0.7524
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0111	0.4686	0.6361
Echinococcus multilocularis	Glutaredoxin protein 5	0.011	0.4581	0.6244
Giardia lamblia	Grp94/Hsp90	0.0113	0.482	0.0519
Entamoeba histolytica	protein kinase, putative	0.0168	0.9455	0.9816
Trypanosoma brucei	heat shock protein 90, putative	0.0142	0.7272	0.7509
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0113	0.482	0.0519
Trypanosoma brucei	heat shock protein, putative	0.0142	0.7272	0.7509
Trichomonas vaginalis	heat shock protein, putative	0.0058	0.0165	0.0171
Leishmania major	heat shock protein 83-1	0.0142	0.7272	1
Trypanosoma brucei	heat shock protein, putative	0.0142	0.7272	0.7509
Trichomonas vaginalis	endoplasmin, putative	0.0087	0.2617	0.2718
Entamoeba histolytica	heat shock protein 90, putative	0.0142	0.7272	0.7524
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0059	0.024	0.0249

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.4 nM	In vitro inhibition of purified human renin at a pH of 6.0.	ChEMBL.	1588553
IC50 (binding)	= 2.4 nM	In vitro inhibition of purified human renin at a pH of 6.0.	ChEMBL.	1588553
IC50 (binding)	= 2.5 nM	In vitro inhibitory activity was tested against purified human renal renin	ChEMBL.	3143009
IC50 (binding)	= 300 nM	In vitro potency against human plasma renin at pH 7.4	ChEMBL.	1588553
IC50 (binding)	= 300 nM	In vitro potency against human plasma renin at pH 7.4	ChEMBL.	1588553

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: CHEMBL297929

Bibliographic References

2 literature references were 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 71977