TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 271.354 | Formula: C17H21NO2
H donors: 1 H acceptors: 2 LogP: 3.46 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cccc(c1C(=O)C1=CCCCN2[C@H]1CCC2)O
InChi: 1S/C17H21NO2/c1-12-6-4-9-15(19)16(12)17(20)13-7-2-3-10-18-11-5-8-14(13)18/h4,6-7,9,14,19H,2-3,5,8,10-11H2,1H3/t14-/m0/s1
InChiKey: AZCMQMPXFQYKKJ-AWEZNQCLSA-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	Kappa opioid receptor	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, mu 1	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 japonicum	ko:K04255 opsin 4 (melanopsin), putative	Kappa opioid receptor	380 aa	352 aa	19.3 %
Onchocerca volvulus	Programmed cell death protein 5 homolog	Kappa opioid receptor	380 aa	353 aa	23.2 %
Onchocerca volvulus		Kappa opioid receptor	380 aa	403 aa	26.3 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Kappa opioid receptor	380 aa	335 aa	23.6 %
Onchocerca volvulus		Kappa opioid receptor	380 aa	313 aa	26.8 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Kappa opioid receptor	380 aa	347 aa	22.5 %
Schistosoma mansoni	rhodopsin-like orphan GPCR	Kappa opioid receptor	380 aa	363 aa	22.9 %
Echinococcus multilocularis	neuropeptide receptor	Kappa opioid receptor	380 aa	315 aa	26.3 %
Echinococcus multilocularis	orexin receptor type 2	Kappa opioid receptor	380 aa	381 aa	22.6 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Kappa opioid receptor	380 aa	359 aa	25.3 %
Echinococcus granulosus	allatostatin A receptor	Kappa opioid receptor	380 aa	320 aa	28.1 %
Onchocerca volvulus		Kappa opioid receptor	380 aa	344 aa	24.4 %
Echinococcus granulosus	neuropeptide receptor	Kappa opioid receptor	380 aa	315 aa	26.0 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Kappa opioid receptor	380 aa	387 aa	25.1 %
Onchocerca volvulus	Phospholipase d-related homolog	Kappa opioid receptor	380 aa	309 aa	19.4 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Kappa opioid receptor	380 aa	337 aa	25.8 %
Brugia malayi	hypothetical protein	Kappa opioid receptor	380 aa	332 aa	20.5 %
Echinococcus granulosus	orexin receptor type 2	Kappa opioid receptor	380 aa	381 aa	23.1 %
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	Kappa opioid receptor	380 aa	306 aa	21.2 %
Onchocerca volvulus		Kappa opioid receptor	380 aa	310 aa	25.5 %
Onchocerca volvulus	Mitogen-activated protein kinase kinase kinase 8 homolog	Kappa opioid receptor	380 aa	384 aa	20.3 %
Echinococcus multilocularis	allatostatin A receptor	Kappa opioid receptor	380 aa	319 aa	27.6 %
Onchocerca volvulus	Phosphoinositide 3-kinase adapter subunit homolog	Kappa opioid receptor	380 aa	332 aa	23.5 %
Schistosoma japonicum	Rhodopsin, putative	Kappa opioid receptor	380 aa	352 aa	22.2 %
Onchocerca volvulus		Kappa opioid receptor	380 aa	313 aa	20.8 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Kappa opioid receptor	380 aa	310 aa	20.0 %
Brugia malayi	ORL1-like opioid receptor	Kappa opioid receptor	380 aa	335 aa	24.5 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Kappa opioid receptor	380 aa	306 aa	21.2 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Kappa opioid receptor	380 aa	408 aa	23.5 %
Brugia malayi	hypothetical protein	Kappa opioid receptor	380 aa	319 aa	21.9 %
Brugia malayi	GnHR receptor homolog	Kappa opioid receptor	380 aa	345 aa	20.0 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Kappa opioid receptor	380 aa	313 aa	26.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0446	0.0492
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0446	0.0069
Echinococcus multilocularis	muscleblind protein	0.0155	0.9055	0.9055
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0881	0.0882
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0446	0.0446
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0446	0.0069
Onchocerca volvulus		0.0027	0.0881	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0379	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0446	0.0446
Echinococcus granulosus	intermediate filament protein	0.0027	0.0881	0.0881
Schistosoma mansoni	hypothetical protein	0.017	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0446	0.0492
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0446	0.0396
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0379	0.0379
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0446	0.0069
Brugia malayi	nuclear hormone receptor	0.002	0.0446	0.0396
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0379	0.5
Echinococcus multilocularis	musashi	0.0027	0.0881	0.0881
Schistosoma mansoni	lamin	0.0027	0.0881	0.0522
Brugia malayi	nuclear receptor NHR-88	0.002	0.0446	0.0396
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0446	0.0396
Loa Loa (eye worm)	hypothetical protein	0.002	0.0446	0.0492
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0446	0.0492
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0881	0.0522
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0446	0.0069
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0379	0.5
Entamoeba histolytica	hypothetical protein	0.0073	0.3827	1
Echinococcus multilocularis	lamin dm0	0.0027	0.0881	0.0881
Echinococcus multilocularis	lamin	0.0027	0.0881	0.0881
Echinococcus granulosus	lamin dm0	0.0027	0.0881	0.0881
Entamoeba histolytica	hypothetical protein	0.0073	0.3827	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0379	0.0379
Loa Loa (eye worm)	hypothetical protein	0.002	0.0446	0.0492
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0446	0.0069
Loa Loa (eye worm)	hypothetical protein	0.002	0.0446	0.0492
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0379	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0446	0.0446
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.3827	0.3584
Loa Loa (eye worm)	hypothetical protein	0.0155	0.9055	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0446	0.0492
Schistosoma mansoni	coup transcription factor	0.002	0.0446	0.0069
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0379	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0446	0.0446
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0881	0.0973
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0446	0.0446
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0379	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0446	0.0492
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0446	0.0446
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0446	0.0492
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.009	0.01
Echinococcus multilocularis	geminin	0.017	1	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0379	0.5
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0446	0.0069
Echinococcus multilocularis	muscleblind protein 1	0.0155	0.9055	0.9055
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0446	0.0446
Loa Loa (eye worm)	hypothetical protein	0.002	0.0446	0.0492
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0446	0.0069
Schistosoma mansoni	hypothetical protein	0.017	1	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0379	0.0322
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0446	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0026	0.085	0.0939
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0446	0.0396
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0446	0.0446
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0379	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.3827	0.3827
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0446	0.0069
Echinococcus granulosus	lamin	0.0027	0.0881	0.0881
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0446	0.0446
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0379	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0446	0.0396
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0446	0.0396
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0379	0.5
Onchocerca volvulus		0.0027	0.0881	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0446	0.0446
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0446	0.0396
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0446	0.0446
Loa Loa (eye worm)	hypothetical protein	0.0155	0.9055	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0379	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0446	0.0069
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0446	0.0446
Toxoplasma gondii	exonuclease III APE	0.0019	0.0379	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0446	0.0492
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0446	0.0446
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0446	0.0069
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0446	0.0396
Loa Loa (eye worm)	hypothetical protein	0.002	0.0446	0.0492
Brugia malayi	intermediate filament protein	0.0027	0.0881	0.0882
Brugia malayi	hypothetical protein	0.0073	0.3827	0.4168
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0446	0.0446
Brugia malayi	steroid hormone receptor	0.002	0.0446	0.0396
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0446	0.0492
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0446	0.0396
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0881	0.0973
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0446	0.0069
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0446	0.0396
Entamoeba histolytica	hypothetical protein	0.0073	0.3827	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0379	0.0419
Loa Loa (eye worm)	hypothetical protein	0.002	0.0446	0.0492
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0446	0.0446
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0446	0.0396
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0446	0.0396
Schistosoma mansoni	hypothetical protein	0.0073	0.3827	0.3584
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0446	0.0446
Entamoeba histolytica	hypothetical protein	0.0073	0.3827	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.0446	0.0446
Echinococcus granulosus	muscleblind protein	0.0155	0.9055	0.9055
Brugia malayi	Muscleblind-like protein	0.0155	0.9055	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.3827	0.3827
Brugia malayi	ecdysteroid receptor	0.002	0.0446	0.0396
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0446	0.0492
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0446	0.0396
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0446	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0881	0.0973
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0446	0.0069
Schistosoma mansoni	lamin	0.0027	0.0881	0.0522
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0446	0.0396
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0379	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0446	0.0446
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0446	0.0396
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0379	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0446	0.0396

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4 uM	Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 cells	ChEMBL.	20144865
Ki (binding)	= 13 uM	Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cells	ChEMBL.	20144865
Ki (binding)	> 200 uM	Displacement of [3H]DADLE from human delta opioid receptor expressed in HEK293 cells	ChEMBL.	20144865

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: CHEMBL1080674

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 1109532