TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 631.767 | Formula: C37H41N7O3
H donors: 4 H acceptors: 3 LogP: 5.35 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(c(c1)OC)Cn1c(CCc2c[nH]c3c2cccc3)nnc1[C@@H](c1c[nH]c2c1cccc2)NC(=O)[C@H]1CCCC[C@H]1N
InChi: 1S/C37H41N7O3/c1-46-25-17-15-24(33(19-25)47-2)22-44-34(18-16-23-20-39-31-13-7-4-9-26(23)31)42-43-36(44)35(29-21-40-32-14-8-5-10-27(29)32)41-37(45)28-11-3-6-12-30(28)38/h4-5,7-10,13-15,17,19-21,28,30,35,39-40H,3,6,11-12,16,18,22,38H2,1-2H3,(H,41,45)/t28-,30+,35+/m0/s1
InChiKey: RBESMANDJBTCOU-UNPBUSPFSA-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	growth hormone secretagogue receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	rhodopsin-like orphan GPCR	growth hormone secretagogue receptor	289 aa	243 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0206	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1059	0.1209
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.1059	0.4226
Brugia malayi	TAR-binding protein	0.0074	0.2505	0.2861
Brugia malayi	Pre-SET motif family protein	0.0035	0.1059	0.1209
Brugia malayi	RNA recognition motif domain containing protein	0.0074	0.2505	0.2861
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0206	0.0235
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.1059	0.4226
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0242	0.8758	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0206	0.0822
Loa Loa (eye worm)	RNA binding protein	0.0074	0.2505	0.2861
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0206	0.0235
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0206	0.0822
Brugia malayi	ecdysteroid receptor	0.0012	0.0206	0.0235
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0206	0.0822
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.2505	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0206	0.0822
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0206	0.0822
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0206	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0206	0.0235
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0206	0.0235
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.2505	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.1059	0.4226
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0206	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0206	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0206	0.0235
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0206	0.0235
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0074	0.2505	0.2861
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.1059	0.4226
Brugia malayi	nuclear hormone receptor	0.0012	0.0206	0.0235
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.2505	1
Onchocerca volvulus		0.0035	0.1059	0.0871
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0206	0.0822
Plasmodium vivax	SET domain protein, putative	0.0035	0.1059	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0206	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0206	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0206	0.0235
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0206	0.0822
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0033	0.1011	0.4036
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0206	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0206	0.0822
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.1059	0.4226
Echinococcus multilocularis	tar DNA binding protein	0.0074	0.2505	1
Brugia malayi	RNA binding protein	0.0074	0.2505	0.2861
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0206	0.0822
Schistosoma mansoni	coup transcription factor	0.0012	0.0206	0.0822
Brugia malayi	steroid hormone receptor	0.0012	0.0206	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0206	0.0235
Echinococcus granulosus	tar DNA binding protein	0.0074	0.2505	1
Brugia malayi	Pre-SET motif family protein	0.0242	0.8758	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0206	0.0235
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0206	0.0822
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0206	0.0822
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0206	0.0822
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0206	0.0235
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0206	0.0822
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0206	0.0822
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0206	0.0822
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.1059	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0206	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0206	0.0235
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0206	0.0235
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0206	0.0235
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.2505	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0206	0.0235
Loa Loa (eye worm)	TAR-binding protein	0.0074	0.2505	0.2861
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.2505	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0206	0.0235
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0206	0.0822
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0206	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0206	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0206	0.0235
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.1059	0.4226
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0206	0.0822
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0206	0.0822
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0206	0.0235
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0206	0.0235
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0206	0.0235
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0206	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0206	0.0235
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0206	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0206	0.0235
Trichomonas vaginalis	set domain proteins, putative	0.0275	1	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0206	0.0235
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0206	0.0822
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0206	0.0822
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.1059	0.4226

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 4 %	Agonist activity at GHSR1a (unknown origin) expressed in CHO cells assessed as accumulation of intracellular calcium level at 10 uM relative to ghrelin	ChEMBL.	18193826
Activity (functional)	= 4 %	Agonist activity at GHSR1a (unknown origin) expressed in CHO cells assessed as accumulation of intracellular calcium level at 10 uM relative to ghrelin	ChEMBL.	18193826
Activity (functional)	= 0.01 g	Effect on food intake per 100 gm of body weight in rat at 106 ug/kg, sc after 2 hrs	ChEMBL.	18193826
Activity (functional)	= 0.01 g	Inhibition of hexarelin induced food intake per 100 gm of body weight in rat at 106 ug/kg. sc after 2 hrs	ChEMBL.	18193826
Activity (functional)	= 0.08 g	Effect on food intake per 100 gm of body weight in rat at 106 ug/kg, sc after 6 hrs	ChEMBL.	18193826
Activity (functional)	= 0.48 g	Inhibition of hexarelin induced food intake per 100 gm of body weight in rat at 106 ug/kg, sc after 6 hrs	ChEMBL.	18193826
IC50 (binding)	= 140 nM	Displacement of 125I-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells	ChEMBL.	18193826
IC50 (binding)	= 140 nM	Displacement of 125I-His9-ghrelin from human GHSR1a expressed in LLCPK1 cells	ChEMBL.	18193826
Kb (functional)	= 140 nM	Antagonist activity at GHSR1a (unknown origin) expressed in CHO cells assessed as inhibition of ghrelin induced accumulation of intracellular calcium	ChEMBL.	18193826
Kb (functional)	= 140 nM	Antagonist activity at GHSR1a (unknown origin) expressed in CHO cells assessed as inhibition of ghrelin induced accumulation of intracellular calcium	ChEMBL.	18193826

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: CHEMBL400879

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 503835