TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 985.096 | Formula: C48H64N12O11
H donors: 12 H acceptors: 12 LogP: 0.71 Rotable bonds: 32
Rule of 5 violations (Lipinski): 4
SMILES: ONC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN1CCCC[C@@H](C1=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)CCc1ccc(cc1)O)CCC(=O)N)C)CC(C)C
InChi: 1S/C48H64N12O11/c1-27(2)20-37(47(69)59-71)57-46(68)39(22-31-24-50-26-52-31)55-42(64)25-60-19-7-6-10-36(48(60)70)56-43(65)28(3)53-45(67)38(21-30-23-51-34-9-5-4-8-33(30)34)58-44(66)35(16-17-40(49)62)54-41(63)18-13-29-11-14-32(61)15-12-29/h4-5,8-9,11-12,14-15,23-24,26-28,35-39,51,61,71H,6-7,10,13,16-22,25H2,1-3H3,(H2,49,62)(H,50,52)(H,53,67)(H,54,63)(H,55,64)(H,56,65)(H,57,68)(H,58,66)(H,59,69)/t28-,35-,36-,37+,38-,39-/m0/s1
InChiKey: SVDHLNPEHKDLER-GERVPSNRSA-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
Rattus norvegicus	Gastrin releasing peptide 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
Onchocerca volvulus		Gastrin releasing peptide receptor	384 aa	333 aa	25.2 %
Onchocerca volvulus		Gastrin releasing peptide receptor	384 aa	330 aa	26.4 %
Onchocerca volvulus		Gastrin releasing peptide receptor	384 aa	377 aa	22.0 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Gastrin releasing peptide receptor	384 aa	358 aa	22.9 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Gastrin releasing peptide receptor	384 aa	370 aa	21.9 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Gastrin releasing peptide receptor	384 aa	385 aa	21.0 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Gastrin releasing peptide receptor	384 aa	327 aa	27.8 %
Echinococcus granulosus	allatostatin A receptor	Gastrin releasing peptide receptor	384 aa	349 aa	27.2 %
Brugia malayi	ORL1-like opioid receptor	Gastrin releasing peptide receptor	384 aa	354 aa	22.3 %
Schistosoma japonicum	Rhodopsin, putative	Gastrin releasing peptide receptor	384 aa	327 aa	21.7 %
Onchocerca volvulus		Gastrin releasing peptide receptor	384 aa	314 aa	22.0 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Gastrin releasing peptide receptor	384 aa	329 aa	23.1 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Gastrin releasing peptide receptor	384 aa	385 aa	25.2 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Gastrin releasing peptide receptor	384 aa	385 aa	25.2 %
Onchocerca volvulus		Gastrin releasing peptide receptor	384 aa	324 aa	24.4 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Gastrin releasing peptide receptor	384 aa	386 aa	19.9 %
Echinococcus multilocularis	allatostatin A receptor	Gastrin releasing peptide receptor	384 aa	375 aa	27.2 %
Echinococcus multilocularis	neuropeptide receptor	Gastrin releasing peptide receptor	384 aa	316 aa	26.3 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Gastrin releasing peptide receptor	384 aa	399 aa	23.6 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Gastrin releasing peptide receptor	384 aa	315 aa	27.3 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Gastrin releasing peptide receptor	384 aa	398 aa	23.6 %
Echinococcus granulosus	neuropeptide receptor	Gastrin releasing peptide receptor	384 aa	316 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	aldo-keto reductase, putative	0.0133	1	0.5
Leishmania major	aldo-keto reductase-like protein	0.0133	1	0.5
Trypanosoma cruzi	aldo-keto reductase	0.0133	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0133	1	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0133	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0133	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0133	1	1
Schistosoma mansoni	pol-related	0.0133	1	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0133	1	0.5
Onchocerca volvulus		0.0133	1	0.5
Mycobacterium ulcerans	oxidoreductase	0.0133	1	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0133	1	0.5
Onchocerca volvulus		0.0133	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0133	1	1
Trypanosoma brucei	prostaglandin f synthase	0.0133	1	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0133	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0133	1	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0133	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0133	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0133	1	1
Onchocerca volvulus		0.0133	1	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0133	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0133	1	0.5
Echinococcus multilocularis	aldo keto reductase	0.0133	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0133	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0133	1	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0133	1	1
Schistosoma mansoni	aldo-keto reductase	0.0133	1	0.5
Loa Loa (eye worm)	oxidoreductase	0.0133	1	0.5
Loa Loa (eye worm)	oxidoreductase	0.0133	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0133	1	1
Echinococcus multilocularis	aldo keto reductase	0.0133	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0133	1	1
Loa Loa (eye worm)	oxidoreductase	0.0133	1	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0133	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0133	1	1
Loa Loa (eye worm)	oxidoreductase	0.0133	1	0.5
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0133	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0133	1	0.5
Trypanosoma cruzi	aldo/keto reductase, putative	0.0133	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0133	1	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0133	1	0.5
Schistosoma mansoni	aldo-keto reductase	0.0133	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0133	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0133	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0133	1	0.5
Echinococcus multilocularis	aldo keto reductase	0.0133	1	1
Leishmania major	prostaglandin f synthase, putative	0.0133	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0133	1	1
Echinococcus granulosus	aldo keto reductase	0.0133	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0133	1	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0133	1	0.5
Toxoplasma gondii	aldose reductase, putative	0.0133	1	0.5
Giardia lamblia	Aldose reductase	0.0133	1	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0133	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0133	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0133	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0133	1	1
Giardia lamblia	Aldose reductase	0.0133	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0133	1	1
Onchocerca volvulus		0.0133	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0133	1	1
Echinococcus granulosus	aldo keto reductase	0.0133	1	1
Echinococcus granulosus	aldo keto reductase	0.0133	1	1
Loa Loa (eye worm)	hypothetical protein	0.0133	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0133	1	0.5
Entamoeba histolytica	aldose reductase, putative	0.0133	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0133	1	0.5
Onchocerca volvulus		0.0133	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0133	1	0.5
Onchocerca volvulus		0.0133	1	0.5
Echinococcus granulosus	hypothetical protein	0.0133	1	1
Echinococcus multilocularis	aldo keto reductase	0.0133	1	1
Entamoeba histolytica	aldose reductase, putative	0.0133	1	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0133	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0133	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0133	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0133	1	1
Entamoeba histolytica	aldose reductase, putative	0.0133	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0133	1	1
Loa Loa (eye worm)	oxidoreductase	0.0133	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 13 nM	In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini.	ChEMBL.	10882361

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: CHEMBL3142379

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1850863