TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1451.63 | Formula: C66H102N18O19
H donors: 17 H acceptors: 19 LogP: -9.8 Rotable bonds: 55
Rule of 5 violations (Lipinski): 4
SMILES: NCCCC[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[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)c1ccc(cc1)NC(=N)N)CCCN=C(N)N)NC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChi: 1S/C66H102N18O19/c1-5-39(4)55(61(99)77-47(64(102)103)31-38(2)3)78-58(96)46(32-40-15-21-43(85)22-16-40)76-60(98)49-14-10-26-84(49)63(101)56(41-17-19-42(20-18-41)73-66(70)71)79-57(95)44(12-8-24-72-65(68)69)75-59(97)48-13-9-25-83(48)62(100)45(11-6-7-23-67)74-50(86)33-81(35-52(89)90)29-27-80(34-51(87)88)28-30-82(36-53(91)92)37-54(93)94/h15-22,38-39,44-49,55-56,85H,5-14,23-37,67H2,1-4H3,(H,74,86)(H,75,97)(H,76,98)(H,77,99)(H,78,96)(H,79,95)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,102,103)(H4,68,69,72)(H4,70,71,73)/t39-,44-,45+,46-,47-,48-,49-,55-,56+/m0/s1
InChiKey: YDVSDVGYODZMIE-FIDLVILUSA-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

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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0173	0.0348	0.8599
Trypanosoma cruzi	hypothetical protein, conserved	0.0944	0.3294	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0118	0.0138	0.1478
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0297	0.082	0.3141
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.0138	0.3411
Giardia lamblia	GTOR	0.0188	0.0405	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0188	0.0405	0.0978
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0188	0.0405	0.0405
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0138	0.1687
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0348	0.4252
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0092	0.2269
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0188	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0106	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0092	0.2269
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0188	0.0405	0.0405
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0106	0.0092	0.0352
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0188	0.0405	0.0405
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0188	0.0405	1
Echinococcus multilocularis	serotonin receptor	0.0297	0.082	0.082
Loa Loa (eye worm)	phosphatidylinositol 3	0.0188	0.0405	0.4944
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0092	0.1122
Trichomonas vaginalis	conserved hypothetical protein	0.0118	0.0138	0.3411
Echinococcus multilocularis	serotonin receptor	0.0297	0.082	0.082
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0188	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Schistosoma mansoni	hypothetical protein	0.0118	0.0139	0.0533
Loa Loa (eye worm)	hypothetical protein	0.0297	0.082	1
Echinococcus granulosus	biogenic amine 5HT receptor	0.0297	0.082	0.082
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0118	0.0138	0.1478
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0106	0.0092	0.2269
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0188	0.0405	0.0405
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0188	0.0405	0.1553
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.0297	0.082	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0092	0.2269
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0188	0.0405	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0092	0.2269
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0173	0.0348	0.4252
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0092	0.2269
Loa Loa (eye worm)	phosphatidylinositol 3	0.0188	0.0405	0.4944
Echinococcus granulosus	serine protein kinase ATM	0.0106	0.0092	0.0092
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0188	0.0405	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0106	0.0092	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0092	0.2269
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0106	0.0092	0.0352
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0188	0.0405	0.0978
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0188	0.0405	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0106	0.0092	0.0092
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0173	0.0348	0.8599
Schistosoma mansoni	amine GPCR	0.0765	0.2609	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Leishmania major	hypothetical protein, conserved	0.098	0.3432	1
Echinococcus multilocularis	serine protein kinase ATM	0.0106	0.0092	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0188	0.0405	0.0978
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0188	0.0405	0.1553
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0188	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0139	0.1697
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.27	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0118	0.0139	0.3432
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0188	0.0405	0.0978

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.4 nM	Binding affinity towards neurotensin receptor in membranes prepared from HT-29 cell line, relative to [111In]-labeled neurotensin peptide	ChEMBL.	12852770

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: CHEMBL2370478

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 1745271