TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 243.344 | Formula: C16H21NO
H donors: 1 H acceptors: 1 LogP: 3.04 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: CN1CC23C1CCC(C3)(c1c(C2)ccc(c1)O)C
InChi: 1S/C16H21NO/c1-15-6-5-14-16(9-15,10-17(14)2)8-11-3-4-12(18)7-13(11)15/h3-4,7,14,18H,5-6,8-10H2,1-2H3
InChiKey: HUBOTCKKRXYMHW-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	opioid receptor, delta 1	Starlite/ChEMBL	References
Bos taurus	Mu opioid receptor	Starlite/ChEMBL	References
Cavia porcellus	Kappa opioid receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tm gpcr rhodopsin	Get druggable targets OG5_139759	All targets in OG5_139759
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	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
Onchocerca volvulus		Kappa opioid receptor	380 aa	310 aa	24.2 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Kappa opioid receptor	380 aa	313 aa	26.2 %
Onchocerca volvulus	Programmed cell death protein 5 homolog	Mu opioid receptor	401 aa	323 aa	24.1 %
Schistosoma mansoni	neuropeptide F-like receptor	Mu opioid receptor	401 aa	335 aa	20.9 %
Echinococcus multilocularis	allatostatin A receptor	Mu opioid receptor	401 aa	341 aa	29.0 %
Brugia malayi	GnHR receptor homolog	Kappa opioid receptor	380 aa	341 aa	20.2 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Mu opioid receptor	401 aa	334 aa	23.4 %
Onchocerca volvulus		Mu opioid receptor	401 aa	321 aa	20.9 %
Echinococcus granulosus	somatostatin receptor	Kappa opioid receptor	380 aa	342 aa	19.6 %
Brugia malayi	ORL1-like opioid receptor	Kappa opioid receptor	380 aa	312 aa	25.3 %
Onchocerca volvulus		Mu opioid receptor	401 aa	341 aa	26.7 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Mu opioid receptor	401 aa	373 aa	27.3 %
Onchocerca volvulus		Kappa opioid receptor	380 aa	310 aa	25.8 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Mu opioid receptor	401 aa	385 aa	23.4 %
Echinococcus granulosus	allatostatin A receptor	Mu opioid receptor	401 aa	346 aa	29.2 %
Onchocerca volvulus	Mitogen-activated protein kinase kinase kinase 8 homolog	Kappa opioid receptor	380 aa	395 aa	20.3 %
Schistosoma mansoni	rhodopsin-like orphan GPCR	Kappa opioid receptor	380 aa	379 aa	22.4 %
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	Kappa opioid receptor	380 aa	306 aa	21.2 %
Onchocerca volvulus		Mu opioid receptor	401 aa	354 aa	24.6 %
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 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Kappa opioid receptor	380 aa	326 aa	25.2 %
Brugia malayi	hypothetical protein	Kappa opioid receptor	380 aa	319 aa	21.6 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Mu opioid receptor	401 aa	373 aa	27.6 %
Brugia malayi	hypothetical protein	Kappa opioid receptor	380 aa	320 aa	20.6 %
Schistosoma japonicum	ko:K04255 opsin 4 (melanopsin), putative	Kappa opioid receptor	380 aa	352 aa	20.2 %
Schistosoma japonicum	Rhodopsin, putative	Kappa opioid receptor	380 aa	329 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Treponema pallidum	fructose-bisphosphate aldolase	0.0306	0.458	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.458	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0038	0.0038
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0197	0.0431
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.03	0.4484	0.8192
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0051	0.0047
Brugia malayi	hypothetical protein	0.0103	0.1218	0.2207
Toxoplasma gondii	hypothetical protein	0.0048	0.0322	1
Loa Loa (eye worm)	hypothetical protein	0.0357	0.5425	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.458	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0313	0.0902
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0313	0.0288
Loa Loa (eye worm)	hypothetical protein	0.007	0.0671	0.1195
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0149	0.1993	0.5
Schistosoma mansoni	chromobox protein	0.0073	0.0727	0.2202
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0313	0.0902
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0054	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0054	0.0051
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0043	0.0235	0.0658
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0223	0.3211	1
Onchocerca volvulus		0.0248	0.3621	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0102	0.1203	0.2181
Echinococcus granulosus	geminin	0.0168	0.2306	0.2291
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.458	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0158	0.2135	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.458	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0357	0.5425	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0054	0.0087
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0218	0.3124	0.5737
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0038	0.0019
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.01	0.1174	0.1157
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0038	0.0012
Echinococcus granulosus	chromobox protein 1	0.0073	0.0727	0.071
Schistosoma mansoni	chromobox protein	0.0073	0.0727	0.2202
Echinococcus multilocularis	jumonji domain containing protein	0.0042	0.0224	0.0198
Echinococcus granulosus	jumonji domain containing protein	0.0042	0.0224	0.0205
Brugia malayi	latrophilin 2 splice variant baaae	0.007	0.0671	0.1195
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0306	0.458	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0054	0.0051
Echinococcus granulosus	peregrin	0.0031	0.0026	0.0007
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0313	0.0532
Loa Loa (eye worm)	jmjC domain-containing protein	0.0037	0.0132	0.0197
Brugia malayi	jmjC domain containing protein	0.01	0.1174	0.2126
Schistosoma mansoni	hypothetical protein	0.0032	0.0054	0.0087
Brugia malayi	jmjC domain containing protein	0.0037	0.0132	0.0197
Onchocerca volvulus		0.0043	0.0235	0.0583
Echinococcus multilocularis	geminin	0.0168	0.2306	0.2286
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.458	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0313	0.0902
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0306	0.458	0.5
Leishmania major	mitochondrial DNA polymerase beta	0.03	0.4484	0.7353
Echinococcus granulosus	GPCR family 2	0.0032	0.0054	0.0035
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.458	1
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0223	0.3211	0.5899
Trichomonas vaginalis	set domain proteins, putative	0.0248	0.3621	0.7907
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0223	0.3211	0.3198
Trichomonas vaginalis	chromobox protein, putative	0.0073	0.0727	0.1588
Schistosoma mansoni	jumonji domain containing protein	0.0079	0.0834	0.2538
Echinococcus granulosus	lysine specific demethylase 5A	0.0037	0.0132	0.0113
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0313	0.0532
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0197	0.0477
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0357	0.5425	1
Echinococcus granulosus	chromobox protein 1	0.0073	0.0727	0.071
Brugia malayi	Heterochromatin protein 1	0.0073	0.0727	0.1299
Leishmania major	C-8 sterol isomerase-like protein	0.0357	0.5425	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0073	0.0727	0.1299
Giardia lamblia	Fructose-bisphosphate aldolase	0.0306	0.458	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0054	0.0087
Schistosoma mansoni	hypothetical protein	0.0168	0.2306	0.7158
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0038	0.0038
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.01	0.1174	0.1151
Schistosoma mansoni	hypothetical protein	0.0032	0.0054	0.0087
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.187	0.3171
Plasmodium falciparum	phd finger protein, putative	0.0031	0.0026	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0044	0.0249	0.0543
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.03	0.4484	0.8192
Echinococcus multilocularis	chromobox protein 1	0.0073	0.0727	0.0703
Trichomonas vaginalis	chromobox protein, putative	0.0073	0.0727	0.1588
Mycobacterium ulcerans	hypothetical protein	0.0158	0.2135	1
Plasmodium vivax	SET domain protein, putative	0.0031	0.0038	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0634	1	1
Brugia malayi	chromobox protein homolog 3	0.0041	0.0197	0.0317
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0054	0.0028
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.03	0.4484	0.8192
Onchocerca volvulus		0.0032	0.0051	0.007
Trichomonas vaginalis	chromobox protein, putative	0.0044	0.0249	0.0543
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0054	0.0035
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0038	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0038	0.0022
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0054	0.0051
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0142	0.187	0.3171
Loa Loa (eye worm)	hypothetical protein	0.0182	0.2539	0.4654
Loa Loa (eye worm)	jmjC domain-containing protein	0.0063	0.0563	0.0995
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0197	0.0317
Echinococcus granulosus	PHD finger protein rhinoceros	0.0031	0.0026	0.0007
Echinococcus multilocularis	chromobox protein 1	0.0073	0.0727	0.0703
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0038	0.0408
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.458	1
Brugia malayi	Pre-SET motif family protein	0.0031	0.0038	0.0022
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0132	0.0333
Brugia malayi	Pre-SET motif family protein	0.0218	0.3124	0.5737
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0387	0.0668
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0313	0.0295
Schistosoma mansoni	hypothetical protein	0.007	0.0671	0.2026
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0054	0.0051
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0054	0.0028
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0223	0.3211	0.3193
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0372	0.0293
Loa Loa (eye worm)	hypothetical protein	0.0102	0.1203	0.2181
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0044	0.0249	0.0619
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0197	0.0431
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0054	0.0028
Echinococcus multilocularis	lysine specific demethylase 5A	0.0037	0.0132	0.0106
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0313	0.0295
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0313	0.0288
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0102	0.1203	0.2181
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0357	0.5425	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0102	0.1203	0.2181
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0306	0.458	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0132	0.0333
Schistosoma mansoni	hypothetical protein	0.0168	0.2306	0.7158
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0038	0.0038

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 179 nM	Activity of the compound was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site	ChEMBL.	8642554
Ki (binding)	= 179 nM	Activity of the compound was evaluated by inhibition of the binding of 0.8 nM [3H]- DAMGO at Opioid receptor mu 1 binding site	ChEMBL.	8642554
Ki (binding)	= 215 nM	Activity of the compound was evaluated by inhibition of the binding of 1 nM [3H]U69,593 at Opioid receptor kappa 1 binding site	ChEMBL.	8642554
Ki (binding)	= 215 nM	Activity of the compound was evaluated by inhibition of the binding of 1 nM [3H]U69,593 at Opioid receptor kappa 1 binding site	ChEMBL.	8642554
Ki (binding)	> 10000 nM	Activity of the compound was evaluated by inhibition of the binding of 1 nM [3H]-DPDPE at Opioid receptor delta 1 binding site	ChEMBL.	8642554
Ki (binding)	> 10000 nM	Activity of the compound was evaluated by inhibition of the binding of 1 nM [3H]-DPDPE at Opioid receptor delta 1 binding site	ChEMBL.	8642554

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: CHEMBL418460

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 89512