TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 625.762 | Formula: C38H39N7O2
H donors: 2 H acceptors: 4 LogP: 6.04 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)Cn1c(nnc1[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)c1ccc(cn1)N1CCCC1)CCc1ccccc1
InChi: 1S/C38H39N7O2/c1-47-31-17-13-28(14-18-31)26-45-36(20-15-27-9-3-2-4-10-27)42-43-37(45)35(23-29-24-39-33-12-6-5-11-32(29)33)41-38(46)34-19-16-30(25-40-34)44-21-7-8-22-44/h2-6,9-14,16-19,24-25,35,39H,7-8,15,20-23,26H2,1H3,(H,41,46)/t35-/m1/s1
InChiKey: KDWUDVWMRACPQG-PGUFJCEWSA-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	solute carrier family 2, facilitated glucose	0.0119	1	1
Trypanosoma brucei	glucose transporter, putative	0.0037	0.1693	0.5
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0119	1	1
Leishmania major	glucose transporter/membrane transporter D2, putative	0.0037	0.1693	0.5
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0119	1	1
Trypanosoma cruzi	hexose transporter, putative	0.0037	0.1693	1
Trypanosoma brucei	glucose transporter 1E	0.0037	0.1693	0.5
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0119	1	1
Trypanosoma brucei	glucose transporter, putative	0.0037	0.1693	0.5
Schistosoma mansoni	hypothetical protein	0.0119	1	0.5
Loa Loa (eye worm)	sugar transporter	0.0119	1	0.5
Leishmania major	glucose transporter, lmgt3	0.0037	0.1693	0.5
Trypanosoma brucei	glucose transporter, putative	0.0037	0.1693	0.5
Plasmodium falciparum	hexose transporter	0.0119	1	0.5
Trypanosoma brucei	glucose transporter, putative	0.0037	0.1693	0.5
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0119	1	1
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0037	0.1693	0.5
Schistosoma mansoni	glucose transport protein	0.0119	1	0.5
Plasmodium vivax	hexose transporter	0.0119	1	0.5
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0119	1	1
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0037	0.1693	0.5
Trypanosoma brucei	glucose transporter, putative	0.0037	0.1693	0.5
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0037	0.1693	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0119	1	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0119	1	1
Trypanosoma cruzi	hexose transporter, putative	0.0037	0.1693	1
Schistosoma mansoni	glucose transport protein	0.0119	1	0.5
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0119	1	1
Leishmania major	glucose transporter, lmgt2	0.0037	0.1693	0.5
Trypanosoma cruzi	hexose transporter	0.0037	0.1693	1
Trypanosoma brucei	glucose transporter, putative	0.0037	0.1693	0.5
Trypanosoma brucei	glucose transporter, putative	0.0037	0.1693	0.5
Trypanosoma cruzi	hexose transporter, putative	0.0037	0.1693	1
Leishmania major	glucose transporter, lmgt1	0.0037	0.1693	0.5
Trypanosoma brucei	glucose transporter 2A	0.0037	0.1693	0.5
Schistosoma mansoni	glucose transport protein	0.0119	1	0.5
Toxoplasma gondii	facilitative glucose transporter GT1	0.0119	1	0.5
Trypanosoma brucei	glucose transporter, putative	0.0037	0.1693	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 65 nM	Displacement of 125I-[His9]-ghrelin from human GHSR1a expressed in LLC-PK1 cells by competitive binding assay	ChEMBL.	25435152
IC50 (binding)	= 1210 nM	Antagonist activity at human GSHR1a expressed in mouse LTK cells assessed as inhibition of ghrelin-induced reporter gene expression after 6 hrs by CRE/luciferase reporter gene assay	ChEMBL.	25435152
IC50 (binding)	= 2115 nM	Antagonist activity at GHSR1a (unknown origin) assessed as inhibition of ghrelin-induced intracellular calcium mobilization	ChEMBL.	25435152

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: CHEMBL3581046

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 1934832