TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 654.883 | Formula: C36H58N6O5
H donors: 6 H acceptors: 5 LogP: 5.76 Rotable bonds: 23
Rule of 5 violations (Lipinski): 3
SMILES: CC(CCNCC[C@H]([C@H](NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)CC1CCCCC1)O)C
InChi: 1S/C36H58N6O5/c1-25(2)16-18-37-19-17-32(43)29(20-26-12-8-6-9-13-26)40-34(45)31(22-28-23-38-24-39-28)41-33(44)30(21-27-14-10-7-11-15-27)42-35(46)47-36(3,4)5/h7,10-11,14-15,23-26,29-32,37,43H,6,8-9,12-13,16-22H2,1-5H3,(H,38,39)(H,40,45)(H,41,44)(H,42,46)/t29-,30?,31?,32-/m0/s1
InChiKey: WLIIIXJGJDXNEA-YQIWKCOVSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	tar DNA-binding protein	0.0061	0.0274	0.0274
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0785	0.7268	0.722
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0026	0.0026
Toxoplasma gondii	peptidase, M28 family protein	0.017	0.1323	1
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.014	0.1038	0.7347
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.014	0.1038	0.7347
Brugia malayi	leucyl aminopeptidase	0.017	0.1323	0.1323
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0249	0.0075
Echinococcus granulosus	protein kinase shaggy	0.014	0.1038	0.0878
Plasmodium falciparum	glycogen synthase kinase 3	0.014	0.1038	1
Plasmodium vivax	glycogen synthase kinase 3, putative	0.014	0.1038	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0026	0.0026
Loa Loa (eye worm)	hypothetical protein	0.017	0.1323	0.1323
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0026	0.0026
Trichomonas vaginalis	conserved hypothetical protein	0.017	0.1323	1
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.014	0.1038	0.1038
Brugia malayi	nicalin	0.017	0.1323	0.1323
Schistosoma mansoni	Fxna peptidase (M28 family)	0.017	0.1323	0.1323
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.1363	0.1363
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0148	0.0148
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0132	0.0132
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.017	0.1323	1
Loa Loa (eye worm)	hypothetical protein	0.1067	1	1
Echinococcus multilocularis	protein kinase shaggy	0.014	0.1038	0.0878
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0274	0.0274
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.017	0.1323	0.1323
Onchocerca volvulus	Fxna peptidase homolog	0.017	0.1323	0.1299
Schistosoma mansoni	nicalin (M28 family)	0.017	0.1323	0.1323
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.017	0.1323	0.1168
Onchocerca volvulus	Fxna peptidase homolog	0.017	0.1323	0.1299
Brugia malayi	TAR-binding protein	0.0061	0.0274	0.0274
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.014	0.1038	0.0878
Giardia lamblia	Kinase, CMGC GSK	0.014	0.1038	0.5
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0036	0.0026	0.0026
Brugia malayi	Helix-loop-helix DNA-binding domain containing protein	0.0036	0.0028	0.0028
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0274	0.0274
Loa Loa (eye worm)	hypothetical protein	0.017	0.1323	0.1323
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0026	0.0026
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0274	0.0274
Mycobacterium ulcerans	hypothetical protein	0.017	0.1323	1
Entamoeba histolytica	protein kinase domain containing protein	0.014	0.1038	0.5
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0274	0.0274
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0249	0.0249
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0274	0.0274
Loa Loa (eye worm)	helix-loop-helix DNA-binding domain-containing protein	0.0036	0.0028	0.0028
Trypanosoma cruzi	glutaminyl cyclase, putative	0.017	0.1323	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0827	0.0827
Brugia malayi	hypothetical protein	0.0051	0.0174	0.0174
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.017	0.1323	0.1168
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0059	0.0251	0.0251
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.017	0.1323	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0251	0.0251
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.1363	0.1363
Toxoplasma gondii	aspartyl protease ASP1	0.0059	0.0251	0.002
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0148	0.0148
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0274	0.01
Leishmania major	hypothetical protein, conserved	0.017	0.1323	1
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.014	0.1038	0.0878
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.1067	1	1
Onchocerca volvulus		0.014	0.1038	0.1013
Echinococcus multilocularis	survival motor neuron protein 1	0.0229	0.1894	0.1749
Trichomonas vaginalis	CMGC family protein kinase	0.014	0.1038	0.7341
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.1067	1	1
Brugia malayi	hypothetical protein	0.0036	0.0026	0.0026
Onchocerca volvulus	Huntingtin homolog	0.0119	0.0827	0.0802
Trichomonas vaginalis	CMGC family protein kinase	0.014	0.1038	0.7341
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0036	0.0028	0.0028
Toxoplasma gondii	hypothetical protein	0.017	0.1323	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0148	0.0148
Echinococcus granulosus	survival motor neuron protein 1	0.0229	0.1894	0.1749
Schistosoma mansoni	aryl hydrocarbon receptor nuclear translocator homolog (darnt)	0.0036	0.0028	0.0028
Onchocerca volvulus	Fxna peptidase homolog	0.017	0.1323	0.1299
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.017	0.1323	0.1168
Schistosoma mansoni	hypothetical protein	0.0047	0.0132	0.0132
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0059	0.0251	0.002
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0249	0.0249
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.017	0.1323	1
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.1067	1	1
Trypanosoma brucei	glutaminyl cyclase, putative	0.017	0.1323	1
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0051	0.0176	0.0176
Brugia malayi	intracellular kinase	0.014	0.1038	0.1038
Mycobacterium tuberculosis	Conserved protein	0.017	0.1323	1
Brugia malayi	FXNA	0.017	0.1323	0.1323
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0274	0.0274
Onchocerca volvulus	Huntingtin homolog	0.0119	0.0827	0.0802
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.014	0.1038	0.1038
Onchocerca volvulus		0.017	0.1323	0.1299
Brugia malayi	RNA binding protein	0.0061	0.0274	0.0274
Onchocerca volvulus		0.0047	0.0132	0.0105
Onchocerca volvulus	Glutaminyl cyclase homolog	0.1067	1	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0059	0.0251	0.0077
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.017	0.1323	0.1168
Leishmania major	glutaminyl cyclase, putative	0.017	0.1323	1
Loa Loa (eye worm)	hypothetical protein	0.017	0.1323	0.1323
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0249	0.0075
Brugia malayi	hypothetical protein	0.0119	0.0827	0.0827
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.017	0.1323	0.1168
Entamoeba histolytica	protein kinase domain containing protein	0.014	0.1038	0.5
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0274	0.01
Brugia malayi	hypothetical protein	0.0229	0.1894	0.1894
Loa Loa (eye worm)	hypothetical protein	0.017	0.1323	0.1323
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0059	0.0251	0.0251
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0274	0.0274
Trichomonas vaginalis	conserved hypothetical protein	0.017	0.1323	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0148	0.0148
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.017	0.1323	0.1323
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0229	0.1894	0.1894
Trichomonas vaginalis	conserved hypothetical protein	0.017	0.1323	1
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.014	0.1038	0.1038
Onchocerca volvulus		0.0051	0.0174	0.0146
Entamoeba histolytica	protein kinase, putative	0.014	0.1038	0.5
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0059	0.0251	0.0077
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0132	0.0132
Trypanosoma cruzi	glutaminyl cyclase, putative	0.017	0.1323	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0274	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0827	0.0827
Brugia malayi	hypothetical protein	0.0036	0.0028	0.0028
Giardia lamblia	Kinase, CMGC GSK	0.014	0.1038	0.5
Loa Loa (eye worm)	leucyl aminopeptidase	0.017	0.1323	0.1323

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1500 nM	Inhibition of human renin	ChEMBL.	3298652

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: 125374

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 24035