TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 501.699 | Formula: C33H43NO3
H donors: 0 H acceptors: 1 LogP: 6.08 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCCCOc1cccc2c1C13CCN(C(C2)[C@]3(OCCCc2ccccc2)CCC(=O)C1)CC1CC1
InChi: 1S/C33H43NO3/c1-2-3-20-36-29-13-7-12-27-22-30-33(37-21-8-11-25-9-5-4-6-10-25)17-16-28(35)23-32(33,31(27)29)18-19-34(30)24-26-14-15-26/h4-7,9-10,12-13,26,30H,2-3,8,11,14-24H2,1H3/t30?,32?,33-/m1/s1
InChiKey: SBGANKOPOAKMKT-WMIMGWQKSA-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	Delta opioid receptor	Starlite/ChEMBL	References
Cavia porcellus	Kappa opioid receptor	Starlite/ChEMBL	References
Rattus norvegicus	Mu opioid receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Get druggable targets OG5_139759	All targets in OG5_139759
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_139759	All targets in OG5_139759

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	Kappa opioid receptor	380 aa	379 aa	22.4 %
Loa Loa (eye worm)	neuropeptide F receptor	Delta opioid receptor	372 aa	317 aa	23.3 %
Schistosoma mansoni	neuropeptide F-like receptor	Mu opioid receptor	398 aa	335 aa	20.6 %
Onchocerca volvulus		Delta opioid receptor	372 aa	344 aa	22.1 %
Schistosoma japonicum	Rhodopsin, putative	Mu opioid receptor	398 aa	328 aa	23.2 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Delta opioid receptor	372 aa	330 aa	24.2 %
Brugia malayi	GnHR receptor homolog	Delta opioid receptor	372 aa	313 aa	18.5 %
Onchocerca volvulus		Delta opioid receptor	372 aa	316 aa	26.9 %
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	Kappa opioid receptor	380 aa	306 aa	21.2 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Delta opioid receptor	372 aa	366 aa	22.7 %
Echinococcus granulosus	allatostatin A receptor	Delta opioid receptor	372 aa	302 aa	27.8 %
Brugia malayi	hypothetical protein	Kappa opioid receptor	380 aa	320 aa	20.6 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Delta opioid receptor	372 aa	353 aa	29.2 %
Brugia malayi	hypothetical protein	Kappa opioid receptor	380 aa	319 aa	21.6 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Mu opioid receptor	398 aa	334 aa	23.1 %
Onchocerca volvulus		Delta opioid receptor	372 aa	353 aa	21.0 %
Echinococcus multilocularis	allatostatin A receptor	Delta opioid receptor	372 aa	302 aa	28.5 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Mu opioid receptor	398 aa	397 aa	22.7 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Delta opioid receptor	372 aa	320 aa	25.6 %
Brugia malayi	ORL1-like opioid receptor	Delta opioid receptor	372 aa	300 aa	24.7 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Delta opioid receptor	372 aa	315 aa	28.6 %
Onchocerca volvulus		Kappa opioid receptor	380 aa	310 aa	24.2 %
Echinococcus granulosus	somatostatin receptor	Kappa opioid receptor	380 aa	342 aa	19.6 %
Onchocerca volvulus	Programmed cell death protein 5 homolog	Mu opioid receptor	398 aa	323 aa	24.1 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Delta opioid receptor	372 aa	330 aa	24.5 %
Onchocerca volvulus	Mitogen-activated protein kinase kinase kinase 8 homolog	Kappa opioid receptor	380 aa	395 aa	20.3 %
Onchocerca volvulus	Phospholipase d-related homolog	Kappa opioid receptor	380 aa	326 aa	20.9 %
Onchocerca volvulus	Phosphoinositide 3-kinase adapter subunit homolog	Kappa opioid receptor	380 aa	323 aa	22.6 %
Onchocerca volvulus		Delta opioid receptor	372 aa	349 aa	22.1 %
Onchocerca volvulus		Delta opioid receptor	372 aa	386 aa	22.8 %
Schistosoma japonicum	ko:K04255 opsin 4 (melanopsin), putative	Kappa opioid receptor	380 aa	352 aa	20.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.1278	0.5	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.1278	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1278	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.1278	0.5	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.1278	0.5	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.1278	0.5	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.1278	0.5	0.5
Onchocerca volvulus		0.1278	0.5	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.1278	0.5	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.1278	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1278	0.5	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.1278	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.1278	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1278	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.1278	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.1278	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.1278	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1278	0.5	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.1278	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.1278	0.5	0.5
Brugia malayi	nuclear hormone receptor	0.1278	0.5	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.1278	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1278	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.1278	0.5	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.1278	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.1278	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.1278	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.1278	0.5	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.1278	0.5	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.1278	0.5	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.1278	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1278	0.5	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.1278	0.5	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.1278	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1278	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.1278	0.5	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.1278	0.5	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.1278	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1278	0.5	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.1278	0.5	0.5
Schistosoma mansoni	thyroid hormone receptor	0.1278	0.5	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.1278	0.5	0.5
Schistosoma mansoni	coup transcription factor	0.1278	0.5	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.1278	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1278	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1278	0.5	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.1278	0.5	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.1278	0.5	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.1278	0.5	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.1278	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1278	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.1278	0.5	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.1278	0.5	0.5
Brugia malayi	nuclear receptor NHR-88	0.1278	0.5	0.5
Echinococcus granulosus	FTZ F1 alpha	0.1278	0.5	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.1278	0.5	0.5
Brugia malayi	steroid hormone receptor	0.1278	0.5	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.1278	0.5	0.5
Loa Loa (eye worm)	hypothetical protein	0.1278	0.5	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.1278	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.1278	0.5	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.1278	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.1278	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1278	0.5	0.5
Schistosoma mansoni	nuclear hormone receptor	0.1278	0.5	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.1278	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.1278	0.5	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.1278	0.5	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.1278	0.5	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.1278	0.5	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -7.83	Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]-DAMGO	ChEMBL.	15743203
Ki (binding)	= -6.82	Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]-U-69,593	ChEMBL.	15743203
Ki (binding)	= -6.63	Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]-DADLE	ChEMBL.	15743203
Log Ki (binding)	= 6.63	Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]-DADLE	ChEMBL.	15743203
Log Ki (binding)	= 6.82	Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]-U-69,593	ChEMBL.	15743203
Log Ki (binding)	= 7.83	Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]-DAMGO	ChEMBL.	15743203

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: CHEMBL190978

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 337239