TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 489.651 | Formula: C33H35N3O
H donors: 2 H acceptors: 1 LogP: 6.75 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)c1ccc(cc1)/C(=C/1\CC2CCC(C1)N2CCc1c[nH]c2c1cccc2)/c1ccccc1
InChi: 1S/C33H35N3O/c1-2-34-33(37)25-14-12-24(13-15-25)32(23-8-4-3-5-9-23)27-20-28-16-17-29(21-27)36(28)19-18-26-22-35-31-11-7-6-10-30(26)31/h3-15,22,28-29,35H,2,16-21H2,1H3,(H,34,37)
InChiKey: TVUYZZMARYWDLN-UHFFFAOYSA-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	opioid receptor, mu 1	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, delta 1	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Carboxylesterase family protein	0.0054	0.0334	0.0659
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0334	0.0695
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0078	0.0726	0.1511
Entamoeba histolytica	protein kinase domain containing protein	0.0078	0.0726	1
Schistosoma mansoni	tyrosine kinase	0.012	0.1434	0.2957
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0054	0.0334	0.0659
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0631	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0334	0.0695
Schistosoma mansoni	tyrosine kinase	0.0064	0.0504	0.1015
Chlamydia trachomatis	chorismate synthase	0.0192	0.2642	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0078	0.0726	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0054	0.0334	0.0316
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0078	0.0726	0.0708
Plasmodium falciparum	glycogen synthase kinase 3	0.0078	0.0726	0.2695
Echinococcus granulosus	BC026374 protein S09 family	0.0054	0.0334	0.0316
Schistosoma mansoni	tyrosine kinase	0.0038	0.0067	0.0101
Giardia lamblia	Kinase, CMGC GSK	0.0078	0.0726	1
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0078	0.0726	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0321	0.4804	1
Echinococcus multilocularis	acetylcholinesterase	0.0321	0.4804	0.4794
Echinococcus granulosus	insulin receptor	0.0038	0.0067	0.0048
Giardia lamblia	Kinase, CMGC GSK	0.0078	0.0726	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0054	0.0334	0.0659
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0054	0.0334	0.0659
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0035	0.0019	0.0039
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0038	0.0067	0.0048
Trypanosoma brucei	protein kinase, putative	0.0078	0.0726	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0334	0.0695
Brugia malayi	Carboxylesterase family protein	0.0054	0.0334	0.0659
Echinococcus multilocularis		0.0037	0.0047	0.0028
Echinococcus granulosus	protein kinase shaggy	0.0078	0.0726	0.0708
Echinococcus multilocularis	para nitrobenzyl esterase	0.0054	0.0334	0.0316
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0078	0.0726	0.2695
Echinococcus multilocularis	neuroligin	0.0054	0.0334	0.0316
Trichomonas vaginalis	spcc417.12 protein, putative	0.0054	0.0334	0.4459
Brugia malayi	Carboxylesterase family protein	0.0054	0.0334	0.0659
Brugia malayi	Carboxylesterase family protein	0.0321	0.4804	1
Schistosoma mansoni	tyrosine kinase	0.0038	0.0067	0.0101
Onchocerca volvulus		0.0078	0.0726	1
Schistosoma mansoni	tyrosine kinase	0.0064	0.0504	0.1015
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0334	0.0695
Schistosoma mansoni	tyrosine kinase	0.0064	0.0493	0.0991
Echinococcus granulosus	neuroligin	0.0054	0.0334	0.0316
Loa Loa (eye worm)	carboxylesterase	0.0054	0.0334	0.0695
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0334	0.0695
Echinococcus multilocularis	protein kinase shaggy	0.0078	0.0726	0.0708
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0078	0.0726	0.1478
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0078	0.0726	0.2695
Echinococcus granulosus	carboxylesterase 5A	0.0321	0.4804	0.4794
Entamoeba histolytica	protein kinase, putative	0.0078	0.0726	1
Echinococcus multilocularis	carboxylesterase 5A	0.0321	0.4804	0.4794
Toxoplasma gondii	chorismate synthase, putative	0.0192	0.2642	1
Trichomonas vaginalis	CMGC family protein kinase	0.0078	0.0726	1
Schistosoma mansoni	gliotactin	0.0054	0.0334	0.0659
Mycobacterium leprae	Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase).	0.0095	0.1011	0.5
Echinococcus multilocularis	epidermal growth factor receptor	0.012	0.1434	0.1418
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0334	0.0695
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0078	0.0726	0.1511
Echinococcus granulosus	epidermal growth factor receptor	0.0064	0.0504	0.0487
Echinococcus granulosus	para nitrobenzyl esterase	0.0054	0.0334	0.0316
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0038	0.0067	0.0048
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0054	0.0334	0.0316
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0321	0.4804	1
Echinococcus multilocularis	acetylcholinesterase	0.0321	0.4804	0.4794
Schistosoma mansoni	BC026374 protein (S09 family)	0.0054	0.0334	0.0659
Brugia malayi	Carboxylesterase family protein	0.0054	0.0334	0.0659
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0054	0.0334	0.0659
Loa Loa (eye worm)	TK/EGFR protein kinase	0.012	0.1434	0.2985
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0078	0.0726	1
Loa Loa (eye worm)	hypothetical protein	0.0321	0.4804	1
Plasmodium vivax	chorismate synthase	0.0192	0.2642	1
Loa Loa (eye worm)	carboxylesterase	0.0321	0.4804	1
Loa Loa (eye worm)	carboxylesterase	0.0054	0.0334	0.0695
Echinococcus granulosus	acetylcholinesterase	0.0321	0.4804	0.4794
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0334	0.0695
Loa Loa (eye worm)	hypothetical protein	0.0321	0.4804	1
Echinococcus multilocularis	insulin receptor	0.0038	0.0067	0.0048
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0054	0.0334	0.4459
Schistosoma mansoni	tyrosine kinase	0.0064	0.0493	0.0991
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0064	0.0504	0.0487
Schistosoma mansoni	tyrosine kinase	0.0064	0.0493	0.0991
Brugia malayi	Furin-like cysteine rich region family protein	0.012	0.1434	0.2957
Mycobacterium tuberculosis	Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase)	0.0095	0.1011	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0064	0.0504	0.0487
Brugia malayi	Carboxylesterase family protein	0.0321	0.4804	1
Schistosoma mansoni	acetylcholinesterase	0.0054	0.0334	0.0659
Echinococcus granulosus	epidermal growth factor receptor	0.012	0.1434	0.1418
Echinococcus granulosus	acetylcholinesterase	0.0321	0.4804	0.4794
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0078	0.0726	0.0708
Mycobacterium ulcerans	chorismate synthase	0.0192	0.2642	1
Loa Loa (eye worm)	TK/INSR protein kinase	0.0038	0.0067	0.0139
Entamoeba histolytica	protein kinase domain containing protein	0.0078	0.0726	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0054	0.0334	0.0316
Brugia malayi	hypothetical protein	0.0054	0.0334	0.0659
Brugia malayi	Protein kinase domain containing protein	0.0038	0.0067	0.0101
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0035	0.0019	0.0039
Brugia malayi	intracellular kinase	0.0078	0.0726	0.1478
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0035	0.0019	0.0039
Plasmodium falciparum	chorismate synthase	0.0192	0.2642	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 23.7 nM	In vitro binding affinity towards opioid receptor delta 1	ChEMBL.	15080990
Ki (binding)	= 23.7 nM	In vitro binding affinity towards opioid receptor delta 1	ChEMBL.	15080990
Ki (binding)	= 84 nM	In vitro binding affinity towards opioid receptor mu 1	ChEMBL.	15080990
Ki (binding)	= 84 nM	In vitro binding affinity towards opioid receptor mu 1	ChEMBL.	15080990
Selectivity (binding)	= 3.55	Selectivity ratio of affinity at mu receptor versus delta opioid receptor	ChEMBL.	15080990

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: CHEMBL66800

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 108998