TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 573.724 | Formula: C30H47N5O6
H donors: 5 H acceptors: 5 LogP: 3.39 Rotable bonds: 20
Rule of 5 violations (Lipinski): 2
SMILES: CC(C[C@H]([C@@H](COC(C)C)O)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C
InChi: 1S/C30H47N5O6/c1-19(2)13-23(26(36)17-40-20(3)4)33-28(38)25(15-22-16-31-18-32-22)34-27(37)24(14-21-11-9-8-10-12-21)35-29(39)41-30(5,6)7/h8-12,16,18-20,23-26,36H,13-15,17H2,1-7H3,(H,31,32)(H,33,38)(H,34,37)(H,35,39)/t23-,24?,25?,26-/m1/s1
InChiKey: HOFGDBTZCYBJSI-ZMVDSDSOSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0369	0.5517	0.5496
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Loa Loa (eye worm)	hypothetical protein	0.0369	0.5517	0.5496
Echinococcus multilocularis	epidermal growth factor receptor	0.0623	1	1
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Treponema pallidum	heat shock protein 90	0.0056	0	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0369	0.5517	0.5496
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0369	0.5517	0.5496
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0059	0.0047	0.1844
Loa Loa (eye worm)	hypothetical protein	0.0369	0.5517	0.5496
Schistosoma mansoni	tyrosine kinase	0.0335	0.4913	0.4889
Echinococcus granulosus	transmembrane protease serine 3	0.0369	0.5517	0.5517
Onchocerca volvulus		0.0369	0.5517	0.5
Trypanosoma brucei	heat shock protein, putative	0.0071	0.0254	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0369	0.5517	0.5496
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.2075	0.2038
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Brugia malayi	Trypsin family protein	0.0369	0.5517	0.54
Trypanosoma cruzi	Heat shock protein 83, putative	0.0071	0.0254	1
Schistosoma mansoni	hypothetical protein	0.0369	0.5517	0.5496
Loa Loa (eye worm)	trypsin family protein	0.0369	0.5517	0.5496
Loa Loa (eye worm)	endoplasmin	0.0071	0.0254	0.0208
Schistosoma mansoni	tyrosine kinase	0.0199	0.2519	0.2484
Onchocerca volvulus		0.0369	0.5517	0.5
Loa Loa (eye worm)	hypothetical protein	0.0369	0.5517	0.5496
Echinococcus multilocularis	enteropeptidase	0.0369	0.5517	0.5517
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0056	0	0.5
Trypanosoma cruzi	heat shock protein 85, putative	0.0071	0.0254	1
Schistosoma mansoni	tyrosine kinase	0.0199	0.2519	0.2484
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Schistosoma mansoni	tyrosine kinase	0.0331	0.4851	0.4826
Trypanosoma brucei	heat shock protein, putative	0.0071	0.0254	0.5
Entamoeba histolytica	heat shock protein 90, putative	0.0071	0.0254	0.5
Echinococcus granulosus	insulin receptor	0.0199	0.2519	0.2519
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0059	0.0047	0.0047
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0056	0	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0369	0.5517	0.5496
Brugia malayi	Protein kinase domain containing protein	0.0199	0.2519	0.2324
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Trichomonas vaginalis	heat shock protein, putative	0.0071	0.0254	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0369	0.5517	0.5517
Schistosoma mansoni	cercarial elastase (S01 family)	0.0369	0.5517	0.5496
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Trypanosoma brucei	heat shock protein, putative	0.0071	0.0254	0.5
Onchocerca volvulus		0.0369	0.5517	0.5
Schistosoma mansoni	tyrosine kinase	0.0331	0.4851	0.4826
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Echinococcus multilocularis	heat shock protein	0.0071	0.0254	0.0254
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0071	0.0254	1
Onchocerca volvulus		0.0369	0.5517	0.5
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0335	0.4913	0.4913
Schistosoma mansoni	cercarial elastase (S01 family)	0.0369	0.5517	0.5496
Echinococcus granulosus	Mastin	0.0369	0.5517	0.5517
Onchocerca volvulus		0.0369	0.5517	0.5
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0369	0.5517	0.5517
Loa Loa (eye worm)	hypothetical protein	0.0369	0.5517	0.5496
Plasmodium vivax	endoplasmin, putative	0.0071	0.0254	1
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0335	0.4913	0.4913
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0369	0.5517	0.5517
Loa Loa (eye worm)	hypothetical protein	0.0369	0.5517	0.5496
Trypanosoma brucei	heat shock protein, putative	0.0071	0.0254	0.5
Echinococcus granulosus	heat shock protein	0.0071	0.0254	0.0254
Schistosoma mansoni	cercarial elastase (S01 family)	0.0369	0.5517	0.5496
Schistosoma mansoni	heat shock protein	0.0071	0.0254	0.0208
Trypanosoma brucei	heat shock protein, putative	0.0071	0.0254	0.5
Echinococcus granulosus	enteropeptidase	0.0369	0.5517	0.5517
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0369	0.5517	0.5496
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0071	0.0254	1
Echinococcus multilocularis	Mastin	0.0369	0.5517	0.5517
Echinococcus multilocularis	glycoprotein Antigen 5	0.0369	0.5517	0.5517
Plasmodium falciparum	heat shock protein 90	0.0071	0.0254	1
Mycobacterium ulcerans	hypothetical protein	0.0369	0.5517	1
Trypanosoma brucei	heat shock protein 90, putative	0.0071	0.0254	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0369	0.5517	0.5496
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0056	0	0.5
Echinococcus granulosus	epidermal growth factor receptor	0.0623	1	1
Echinococcus granulosus	glycoprotein Antigen 5	0.0369	0.5517	0.5517
Schistosoma mansoni	tyrosine kinase	0.0623	1	1
Echinococcus multilocularis		0.0193	0.2409	0.2409
Echinococcus multilocularis	heat shock protein 90	0.0071	0.0254	0.0254
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0623	1	1
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0369	0.5517	0.5496
Loa Loa (eye worm)	hypothetical protein	0.0369	0.5517	0.5496
Schistosoma mansoni	cercarial elastase (S01 family)	0.0369	0.5517	0.5496
Echinococcus granulosus	heat shock protein 90	0.0071	0.0254	0.0254
Loa Loa (eye worm)	heat shock protein 90	0.0071	0.0254	0.0208
Brugia malayi	Trypsin family protein	0.0369	0.5517	0.54
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0369	0.5517	0.5496
Trypanosoma brucei	heat shock protein, putative	0.0071	0.0254	0.5
Entamoeba histolytica	heat shock protein 90, putative	0.0071	0.0254	0.5
Echinococcus granulosus	epidermal growth factor receptor	0.0335	0.4913	0.4913
Plasmodium vivax	heat shock protein 86, putative	0.0071	0.0254	1
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Brugia malayi	hypothetical protein	0.0369	0.5517	0.54
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Echinococcus multilocularis	transmembrane protease serine 3	0.0369	0.5517	0.5517
Brugia malayi	Trypsin-like protease protein 5	0.0369	0.5517	0.54
Schistosoma mansoni	cercarial elastase (S01 family)	0.0369	0.5517	0.5496
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0199	0.2519	0.2519
Trypanosoma cruzi	heat shock protein 85, putative	0.0071	0.0254	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0369	0.5517	0.5517
Trypanosoma cruzi	heat shock protein 85, putative	0.0071	0.0254	1
Schistosoma mansoni	tyrosine kinase	0.0335	0.4913	0.4889
Toxoplasma gondii	heat shock protein HSP90	0.0071	0.0254	1
Loa Loa (eye worm)	TK/INSR protein kinase	0.0199	0.2519	0.2484
Trypanosoma brucei	Heat shock protein 83, putative	0.0071	0.0254	0.5
Trypanosoma brucei	heat shock protein, putative	0.0071	0.0254	0.5
Toxoplasma gondii	heat shock protein 90, putative	0.0071	0.0254	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0369	0.5517	0.5496
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.2075	0.2038
Schistosoma mansoni	endoplasmin	0.0071	0.0254	0.0208
Echinococcus multilocularis	insulin receptor	0.0199	0.2519	0.2519
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0369	0.5517	0.5496
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0369	0.5517	0.5496
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0059	0.0047	0.0047
Schistosoma mansoni	heat shock protein	0.0071	0.0254	0.0208
Brugia malayi	Trypsin family protein	0.0369	0.5517	0.54
Schistosoma mansoni	endoplasmin	0.0071	0.0254	0.0208
Onchocerca volvulus		0.0369	0.5517	0.5
Schistosoma mansoni	tyrosine kinase	0.0331	0.4851	0.4826
Schistosoma mansoni	cercarial elastase (S01 family)	0.0369	0.5517	0.5496
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0199	0.2519	0.2519
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0369	0.5517	0.54
Schistosoma mansoni	cercarial elastase (S01 family)	0.0369	0.5517	0.5496
Trypanosoma brucei	heat shock protein 90, putative	0.0071	0.0254	0.5
Schistosoma mansoni	hypothetical protein	0.0369	0.5517	0.5496
Leishmania major	heat shock protein 83-1	0.0071	0.0254	1
Trypanosoma brucei	heat shock protein, putative	0.0071	0.0254	0.5
Brugia malayi	Trypsin family protein	0.0369	0.5517	0.54
Loa Loa (eye worm)	hypothetical protein	0.0369	0.5517	0.5496

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.5 uM	Inhibition of human renal renin at the pH optimum 6.0.	ChEMBL.	3305946
Inhibition (binding)	= 0 %	Inhibition of porcine pepsin	ChEMBL.	3305946
Inhibition (binding)	= 85 %	Inhibition of human renal renin at the concentration of 10e-5 M.	ChEMBL.	3305946

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: 161634

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 58596