TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 631.765 | Formula: C34H45N7O5
H donors: 5 H acceptors: 5 LogP: 3.73 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: NCCCC[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)N1CCC(CC1)n1c(O)nc2c1cccc2
InChi: 1S/C34H45N7O5/c1-34(2,3)46-31(43)27(13-8-9-17-35)37-30(42)28(20-22-21-36-25-11-5-4-10-24(22)25)39-32(44)40-18-15-23(16-19-40)41-29-14-7-6-12-26(29)38-33(41)45/h4-7,10-12,14,21,23,27-28,36H,8-9,13,15-20,35H2,1-3H3,(H,37,42)(H,38,45)(H,39,44)/t27-,28+/m0/s1
InChiKey: ADYQFEKYBQAYOX-WUFINQPMSA-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	somatostatin 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	somatostatin receptor 2	369 aa	411 aa	18.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0064	0.0063	0.5
Loa Loa (eye worm)	hypothetical protein	0.0275	0.2664	0.2664
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0064	0.0063	0.0095
Loa Loa (eye worm)	TAR-binding protein	0.0314	0.3142	0.3142
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0064	0.0063	0.5
Loa Loa (eye worm)	hypothetical protein	0.0149	0.1111	0.1111
Brugia malayi	latrophilin 2 splice variant baaae	0.0595	0.6605	0.6605
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0064	0.0063	0.0201
Schistosoma mansoni	hypothetical protein	0.0181	0.1505	0.2278
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0064	0.0063	0.0201
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0064	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.087	1	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0064	0.0063	0.5
Schistosoma mansoni	hypothetical protein	0.0275	0.2664	0.4034
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0275	0.2664	0.2664
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0275	0.2664	0.848
Schistosoma mansoni	hypothetical protein	0.0275	0.2664	0.4034
Brugia malayi	MH2 domain containing protein	0.087	0.9997	0.9997
Loa Loa (eye worm)	transcription factor SMAD2	0.087	0.9997	0.9997
Schistosoma mansoni	tar DNA-binding protein	0.0314	0.3142	0.4757
Brugia malayi	RNA recognition motif domain containing protein	0.0314	0.3142	0.3142
Schistosoma mansoni	tar DNA-binding protein	0.0314	0.3142	0.4757
Echinococcus granulosus	geminin	0.0181	0.1505	0.4788
Schistosoma mansoni	tar DNA-binding protein	0.0314	0.3142	0.4757
Loa Loa (eye worm)	MH2 domain-containing protein	0.087	0.9997	0.9997
Brugia malayi	Isocitrate dehydrogenase	0.0064	0.0063	0.0063
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0275	0.2664	0.848
Schistosoma mansoni	hypothetical protein	0.0181	0.1505	0.2278
Loa Loa (eye worm)	hypothetical protein	0.0595	0.6605	0.6605
Brugia malayi	RNA binding protein	0.0314	0.3142	0.3142
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0064	0.0063	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0064	0.0063	0.0201
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0275	0.2664	0.848
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0064	0.0063	0.5
Brugia malayi	TAR-binding protein	0.0314	0.3142	0.3142
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0064	0.0063	0.0201
Echinococcus granulosus	GPCR family 2	0.0275	0.2664	0.848
Echinococcus multilocularis	tar DNA binding protein	0.0314	0.3142	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0064	0.0063	0.5
Schistosoma mansoni	hypothetical protein	0.0275	0.2664	0.4034
Toxoplasma gondii	isocitrate dehydrogenase	0.0064	0.0063	0.5
Loa Loa (eye worm)	RNA binding protein	0.0314	0.3142	0.3142
Echinococcus multilocularis	isocitrate dehydrogenase	0.0064	0.0063	0.0201
Schistosoma mansoni	tar DNA-binding protein	0.0314	0.3142	0.4757
Schistosoma mansoni	tar DNA-binding protein	0.0314	0.3142	0.4757
Echinococcus multilocularis	geminin	0.0181	0.1505	0.4788
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0064	0.0063	0.5
Schistosoma mansoni	hypothetical protein	0.0275	0.2664	0.4034
Echinococcus granulosus	tar DNA binding protein	0.0314	0.3142	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.087	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.087	1	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0064	0.0063	0.5
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0064	0.0063	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0275	0.2664	0.2664
Brugia malayi	Latrophilin receptor protein 2	0.0275	0.2664	0.2664
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0064	0.0063	0.0201
Onchocerca volvulus		0.0149	0.1111	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0275	0.2664	0.848
Schistosoma mansoni	hypothetical protein	0.0595	0.6605	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0314	0.3142	0.3142
Echinococcus multilocularis	GPCR, family 2	0.0275	0.2664	0.848
Brugia malayi	isocitrate dehydrogenase	0.0064	0.0063	0.0063
Brugia malayi	hypothetical protein	0.0149	0.1111	0.1111

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.26 nM	Inhibitory concentration of the compound towards binding of sst2 receptor using [125I]-somatostatin as radioligand in Neuro2A cells	ChEMBL.	11591512
IC50 (binding)	= 0.26 nM	Inhibitory concentration of the compound towards binding of sst2 receptor using [125I]-somatostatin as radioligand in Neuro2A cells	ChEMBL.	11591512
IC50 (functional)	= 6.5 nM	Antagonistic activity of the compound towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes	ChEMBL.	11591512
IC50 (functional)	= 6.5 nM	Antagonistic activity of the compound towards sst2 receptor in GH4C1 cells a concentration of 1-2 x 10e6/mL incubated for 20 minutes	ChEMBL.	11591512

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: CHEMBL93859

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 151569