TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 788.977 | Formula: C38H64N10O8
H donors: 10 H acceptors: 8 LogP: -0.89 Rotable bonds: 29
Rule of 5 violations (Lipinski): 3
SMILES: CNCCC[C@@H](C(=O)N/C(=N\CCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)Cc1ccc(cc1)O)N)/N)N
InChi: 1S/C38H64N10O8/c1-6-23(4)31(35(53)45-29(37(55)56)20-22(2)3)46-33(51)28(21-24-13-15-25(49)16-14-24)44-34(52)30-12-9-19-48(30)36(54)27(40)11-8-18-43-38(41)47-32(50)26(39)10-7-17-42-5/h13-16,22-23,26-31,42,49H,6-12,17-21,39-40H2,1-5H3,(H,44,52)(H,45,53)(H,46,51)(H,55,56)(H3,41,43,47,50)/t23-,26-,27-,28-,29-,30-,31-/m0/s1
InChiKey: LLPHZQDUSXFIAY-VGPFALITSA-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 1 (high affinity)	Starlite/ChEMBL	References
Homo sapiens	sortilin 1	Starlite/ChEMBL	References
Homo sapiens	neurotensin receptor 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium knowlesi	sortilin, putative	Get druggable targets OG5_128036	All targets in OG5_128036
Schistosoma mansoni	sortilin	Get druggable targets OG5_128036	All targets in OG5_128036
Echinococcus multilocularis	sortilin	Get druggable targets OG5_128036	All targets in OG5_128036
Cryptosporidium parvum	putative sortilin, SMART_VSP10 domain, possible signal peptide	Get druggable targets OG5_128036	All targets in OG5_128036
Candida albicans	receptor for sorting of vacuolar proteins	Get druggable targets OG5_128036	All targets in OG5_128036
Babesia bovis	sortilin, putative	Get druggable targets OG5_128036	All targets in OG5_128036
Plasmodium vivax	sortilin, putative	Get druggable targets OG5_128036	All targets in OG5_128036
Cryptosporidium hominis	sortilin	Get druggable targets OG5_128036	All targets in OG5_128036
Echinococcus granulosus	sortilin	Get druggable targets OG5_128036	All targets in OG5_128036
Neospora caninum	sortilin, putative	Get druggable targets OG5_128036	All targets in OG5_128036
Candida albicans	receptor for sorting of vacuolar proteins	Get druggable targets OG5_128036	All targets in OG5_128036
Toxoplasma gondii	sortilin, putative	Get druggable targets OG5_128036	All targets in OG5_128036
Plasmodium falciparum	sortilin	Get druggable targets OG5_128036	All targets in OG5_128036
Plasmodium yoelii	putative membrane glycoprotein yil173w precursor	Get druggable targets OG5_128036	All targets in OG5_128036
Theileria parva	sortilin, putative	Get druggable targets OG5_128036	All targets in OG5_128036
Plasmodium berghei	sortilin, putative	Get druggable targets OG5_128036	All targets in OG5_128036

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
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0586	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0586	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0586	0.1708
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0586	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0586	1
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0586	0.5
Toxoplasma gondii	sortilin, putative	0.0084	0.2819	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0586	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0586	0.5
Brugia malayi	beta-lactamase family protein	0.0037	0.0586	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0586	0.3532
Plasmodium falciparum	sortilin	0.0084	0.2819	0.5
Schistosoma mansoni	lipoxygenase	0.0029	0.02	0.1204
Onchocerca volvulus		0.0037	0.0586	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0586	1
Schistosoma mansoni	peroxidasin	0.0027	0.0126	0.0758
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0586	1
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0586	0.5
Echinococcus multilocularis	sortilin	0.0084	0.2819	1
Leishmania major	hypothetical protein, conserved	0.0037	0.0586	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0586	0.3532
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0586	0.5
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0586	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0586	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0586	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0041	0.0785	0.2449
Trichomonas vaginalis	esterase, putative	0.0037	0.0586	0.5
Echinococcus granulosus	sortilin	0.0084	0.2819	1
Schistosoma mansoni	sortilin	0.0059	0.1658	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0041	0.0785	0.2449
Plasmodium vivax	sortilin, putative	0.0084	0.2819	1
Schistosoma mansoni	peroxidasin	0.0027	0.0126	0.0758
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0586	0.5
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0586	1
Brugia malayi	beta-lactamase	0.0037	0.0586	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0586	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0586	0.5
Mycobacterium ulcerans	lipase LipD	0.0037	0.0586	0.5
Schistosoma mansoni	lipoxygenase	0.0041	0.0785	0.4736
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0586	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0586	1
Onchocerca volvulus		0.0037	0.0586	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0586	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0586	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0586	0.1708
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0586	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0586	0.5
Onchocerca volvulus		0.0037	0.0586	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.24 nM	Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1	ChEMBL.	12954066
IC50 (binding)	= 0.24 nM	Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 1	ChEMBL.	12954066
IC50 (binding)	= 3.5 nM	Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 2	ChEMBL.	12954066
IC50 (binding)	= 3.5 nM	Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 2	ChEMBL.	12954066
IC50 (binding)	= 640 nM	Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 3	ChEMBL.	12954066
IC50 (binding)	= 640 nM	Evaluated for binding affinity by inhibiting binding of [125I]-Tyr(3)-NT to human Neurotensin receptor 3	ChEMBL.	12954066
T1/2 (ADMET)	= 131 min	Plasma half life of the compound was determined in rat serum	ChEMBL.	12954066

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: CHEMBL133340

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 228255