TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 803.004 | Formula: C39H66N10O8
H donors: 9 H acceptors: 8 LogP: -0.99 Rotable bonds: 31
Rule of 5 violations (Lipinski): 3
SMILES: NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)CCc1ccc(cc1)O)NC(=O)[C@H](CCCNC(=N)N)N
InChi: 1S/C39H66N10O8/c1-5-25(4)33(35(53)46-30(38(56)57)22-24(2)3)47-32(51)23-48(21-17-26-13-15-27(50)16-14-26)37(55)31-12-9-20-49(31)36(54)29(11-6-7-18-40)45-34(52)28(41)10-8-19-44-39(42)43/h13-16,24-25,28-31,33,50H,5-12,17-23,40-41H2,1-4H3,(H,45,52)(H,46,53)(H,47,51)(H,56,57)(H4,42,43,44)/t25-,28-,29-,30-,31-,33-/m0/s1
InChiKey: HNTMSUWIPLVWMX-KECVWQCXSA-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	neurotensin receptor 2	Starlite/ChEMBL	References

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
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.0965	0.0965
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0159	0.3261	0.2921
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0159	0.3261	1
Brugia malayi	follicle stimulating hormone receptor	0.028	0.6052	0.6052
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0159	0.3261	1
Onchocerca volvulus		0.0037	0.0456	0.0119
Mycobacterium ulcerans	putative regulatory protein	0.0037	0.0456	0.0261
Schistosoma mansoni	hypothetical protein	0.004	0.0535	0.0501
Echinococcus multilocularis	musashi	0.0032	0.0341	0.0306
Trichomonas vaginalis	glucosylceramidase, putative	0.0285	0.6171	0.5978
Echinococcus multilocularis	survival motor neuron protein 1	0.0267	0.5749	0.5734
Schistosoma mansoni	hypothetical protein	0.0191	0.4008	0.3987
Schistosoma mansoni	hypothetical protein	0.0191	0.4008	0.3987
Loa Loa (eye worm)	hypothetical protein	0.0293	0.6346	0.6346
Schistosoma mansoni	intermediate filament proteins	0.0032	0.0341	0.0306
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0159	0.3261	0.3261
Echinococcus multilocularis	lamin dm0	0.0032	0.0341	0.0306
Brugia malayi	TATA binding protein associated factor	0.0159	0.3261	0.3261
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0159	0.3261	1
Brugia malayi	hypoxia-induced factor 1	0.0154	0.3161	0.3161
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0285	0.6171	0.6171
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.028	0.6052	0.6052
Loa Loa (eye worm)	hypothetical protein	0.0267	0.5749	0.5749
Onchocerca volvulus		0.0092	0.172	0.1427
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0328	0.0328
Schistosoma mansoni	hypothetical protein	0.0054	0.0859	0.0826
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0036	0.0036
Echinococcus multilocularis	geminin	0.0191	0.4008	0.3987
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0092	0.172	0.169
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0038	0.0479	0.0445
Loa Loa (eye worm)	hypothetical protein	0.0135	0.272	0.272
Brugia malayi	Peptidase family M1 containing protein	0.0159	0.3261	0.3261
Loa Loa (eye worm)	intermediate filament protein	0.0032	0.0341	0.0341
Echinococcus granulosus	L aminoadipate semialdehyde	0.0092	0.172	0.169
Loa Loa (eye worm)	hypothetical protein	0.0159	0.3261	0.3261
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0159	0.3261	0.2921
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0535	0.0535
Loa Loa (eye worm)	hypothetical protein	0.0293	0.6346	0.6346
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0293	0.6346	0.6162
Brugia malayi	bHLH-PAS transcription factor	0.0037	0.0456	0.0456
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0036	0.0036
Trichomonas vaginalis	glucosylceramidase, putative	0.0197	0.4145	0.3851
Loa Loa (eye worm)	hypothetical protein	0.0159	0.3261	0.3261
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0159	0.3261	0.3236
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0159	0.3261	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0535	0.0535
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0026	0.0201	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.3913	0.3607
Echinococcus granulosus	ubiquitin specific protease 41	0.0038	0.0479	0.0445
Trichomonas vaginalis	glucosylceramidase, putative	0.0285	0.6171	0.5978
Echinococcus granulosus	single minded 2	0.0037	0.0456	0.0422
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.0965	0.0965
Brugia malayi	intermediate filament protein	0.0032	0.0341	0.0341
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0159	0.3261	0.3236
Onchocerca volvulus	Glucosylceramidase homolog	0.0187	0.3913	0.3698
Onchocerca volvulus		0.0159	0.3261	0.3022
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0293	0.6346	0.6332
Echinococcus granulosus	geminin	0.0191	0.4008	0.3987
Toxoplasma gondii	aminopeptidase N protein	0.0159	0.3261	1
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0159	0.3261	0.3236
Loa Loa (eye worm)	hypothetical protein	0.0293	0.6346	0.6346
Brugia malayi	hypothetical protein	0.0267	0.5749	0.5749
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0159	0.3261	0.3236
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0038	0.0479	0.0445
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0159	0.3261	0.2921
Echinococcus granulosus	survival motor neuron protein 1	0.0267	0.5749	0.5734
Trichomonas vaginalis	glucosylceramidase, putative	0.0285	0.6171	0.5978
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0038	0.0479	0.0445
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0159	0.3261	0.3123
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0038	0.0479	0.0479
Loa Loa (eye worm)	hypothetical protein	0.0092	0.172	0.172
Echinococcus granulosus	lamin	0.0032	0.0341	0.0306
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.3913	0.3607
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0026	0.0201	0.5
Brugia malayi	hypothetical protein	0.0159	0.3261	0.3261
Schistosoma mansoni	aryl hydrocarbon receptor	0.005	0.0755	0.0721
Loa Loa (eye worm)	hypothetical protein	0.0159	0.3261	0.3261
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0159	0.3261	0.3261
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0159	0.3261	0.3236
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0285	0.6171	0.6171
Echinococcus granulosus	lamin dm0	0.0032	0.0341	0.0306
Loa Loa (eye worm)	MH2 domain-containing protein	0.0135	0.2708	0.2708
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0159	0.3261	0.2921
Onchocerca volvulus		0.0054	0.0859	0.0536
Loa Loa (eye worm)	TATA binding protein associated factor	0.0159	0.3261	0.3261
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0159	0.3261	0.3123
Echinococcus multilocularis	lamin	0.0032	0.0341	0.0306
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0054	0.0859	0.0859
Trypanosoma brucei	aminopeptidase, putative	0.0159	0.3261	0.3123
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0036	0.0036
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.3913	0.3607
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0038	0.0479	0.0285
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0036	0.0036
Trichomonas vaginalis	glucosylceramidase, putative	0.0197	0.4145	0.3851
Echinococcus multilocularis	ubiquitin specific protease 41	0.0038	0.0479	0.0445
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0026	0.0201	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0285	0.6171	0.5978
Toxoplasma gondii	aminopeptidase n, putative	0.0159	0.3261	1
Brugia malayi	MH2 domain containing protein	0.0135	0.2708	0.2708
Trypanosoma cruzi	aminopeptidase, putative	0.0159	0.3261	0.2921
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0038	0.0479	0.0445
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0038	0.0479	0.0285
Brugia malayi	hypothetical protein	0.0135	0.272	0.272
Toxoplasma gondii	aminopeptidase N, putative	0.0159	0.3261	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0341	0.0341
Schistosoma mansoni	lamin	0.0032	0.0341	0.0306
Onchocerca volvulus	Huntingtin homolog	0.0135	0.272	0.2463
Brugia malayi	PAS domain containing protein	0.005	0.0755	0.0755
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0092	0.172	0.172
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0159	0.3261	0.2921
Schistosoma mansoni	lamin	0.0032	0.0341	0.0306
Brugia malayi	hypothetical protein	0.0167	0.346	0.346
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0038	0.0479	0.0285
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.3913	0.3607
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0159	0.3261	0.3236
Echinococcus granulosus	intermediate filament protein	0.0032	0.0341	0.0306
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0154	0.3161	0.3161
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0965	0.0965
Loa Loa (eye worm)	hypothetical protein	0.0167	0.346	0.346
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0026	0.0201	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.0965	0.0965
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0038	0.0479	0.0445
Echinococcus multilocularis	transfer RNA-Lys	0.0037	0.0456	0.0422
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0479	0.0479
Schistosoma mansoni	single-minded	0.005	0.0755	0.0721
Trichomonas vaginalis	glucosylceramidase, putative	0.0285	0.6171	0.5978
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0293	0.6346	0.6332
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.3913	0.3607
Loa Loa (eye worm)	transcription factor SMAD2	0.0135	0.2708	0.2708
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0159	0.3261	0.3236
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0038	0.0479	0.0445
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0038	0.0479	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0032	0.0341	0.0341
Mycobacterium ulcerans	aminopeptidase N PepN	0.0159	0.3261	0.3123
Mycobacterium leprae	conserved hypothetical protein	0.0026	0.0201	0.5
Onchocerca volvulus	Huntingtin homolog	0.0135	0.272	0.2463
Brugia malayi	Intermediate filament tail domain containing protein	0.0032	0.0341	0.0341
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.3913	0.3607
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0092	0.172	0.169
Loa Loa (eye worm)	hypothetical protein	0.0135	0.272	0.272
Trichomonas vaginalis	glucosylceramidase, putative	0.0187	0.3913	0.3607
Schistosoma mansoni	survival motor neuron protein	0.0054	0.0859	0.0826
Trichomonas vaginalis	glucosylceramidase, putative	0.0285	0.6171	0.5978

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 840 nM	Agonist activity at human NTS2 receptor expressed in HEK293 cells assessed as inhibition of constitutive activity on MAPK-mediated luciferase activity	ChEMBL.	21446649
Ki (binding)	= 6.7 nM	Displacement of [3H]NT from human NTS2 receptor expressed in HEK293 cells	ChEMBL.	21446649
Ki (binding)	= 80000 nM	Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells	ChEMBL.	21446649
Ratio (binding)	= 2.6	Ratio of compound EC50 to neurotensin EC50 for human NTS2 receptor	ChEMBL.	21446649

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: CHEMBL1766944

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 1510768