TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 442.592 | Formula: C29H34N2O2
H donors: 2 H acceptors: 2 LogP: 4.8 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c(c1)C13CCN(CC3(C2)CC(=CC1)C(=O)NCCc1ccccc1)CC1CC1
InChi: 1S/C29H34N2O2/c32-25-9-8-23-17-28-18-24(27(33)30-14-11-21-4-2-1-3-5-21)10-12-29(28,26(23)16-25)13-15-31(20-28)19-22-6-7-22/h1-5,8-10,16,22,32H,6-7,11-15,17-20H2,(H,30,33)
InChiKey: NTHJVYXPTLUAPN-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
Mus musculus	opioid receptor, mu 1	Starlite/ChEMBL	References
Cavia porcellus	Kappa opioid 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		Kappa opioid receptor	380 aa	310 aa	24.2 %
Brugia malayi	ORL1-like opioid receptor	Kappa opioid receptor	380 aa	312 aa	25.3 %
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	Kappa opioid receptor	380 aa	306 aa	21.2 %
Schistosoma japonicum	Rhodopsin, putative	Kappa opioid receptor	380 aa	329 aa	23.1 %
Brugia malayi	GnHR receptor homolog	Kappa opioid receptor	380 aa	341 aa	20.2 %
Onchocerca volvulus	Mitogen-activated protein kinase kinase kinase 8 homolog	Kappa opioid receptor	380 aa	395 aa	20.3 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Kappa opioid receptor	380 aa	313 aa	26.2 %
Echinococcus multilocularis	allatostatin A receptor	Kappa opioid receptor	380 aa	313 aa	27.2 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Kappa opioid receptor	380 aa	403 aa	23.3 %
Onchocerca volvulus		Kappa opioid receptor	380 aa	310 aa	25.8 %
Onchocerca volvulus		Kappa opioid receptor	380 aa	310 aa	27.4 %
Onchocerca volvulus	Phosphoinositide 3-kinase adapter subunit homolog	Kappa opioid receptor	380 aa	323 aa	22.6 %
Schistosoma mansoni	rhodopsin-like orphan GPCR	Kappa opioid receptor	380 aa	379 aa	22.4 %
Echinococcus granulosus	allatostatin A receptor	Kappa opioid receptor	380 aa	317 aa	28.4 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Kappa opioid receptor	380 aa	389 aa	25.7 %
Onchocerca volvulus	Phospholipase d-related homolog	Kappa opioid receptor	380 aa	326 aa	20.9 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Kappa opioid receptor	380 aa	392 aa	25.8 %
Onchocerca volvulus	Programmed cell death protein 5 homolog	Kappa opioid receptor	380 aa	316 aa	22.2 %
Onchocerca volvulus		Kappa opioid receptor	380 aa	374 aa	27.5 %
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	320 aa	20.6 %
Echinococcus granulosus	somatostatin receptor	Kappa opioid receptor	380 aa	342 aa	19.6 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Kappa opioid receptor	380 aa	334 aa	25.4 %
Schistosoma japonicum	ko:K04255 opsin 4 (melanopsin), putative	Kappa opioid receptor	380 aa	352 aa	20.2 %
Brugia malayi	hypothetical protein	Kappa opioid receptor	380 aa	319 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	serine/threonine protein kinase	0.2003	0.1992	0.1992
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.1081	0.0509	0.0509
Brugia malayi	Protein kinase domain containing protein	0.1081	0.0509	0.0613
Schistosoma mansoni	serine/threonine protein kinase	0.1081	0.0509	0.0509
Echinococcus multilocularis	unc 13 (munc13)	0.0922	0.0255	0.0255
Trichomonas vaginalis	AGC family protein kinase	0.1081	0.0509	1
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.1081	0.0509	0.0636
Echinococcus granulosus	protein kinase C gamma type	0.6222	0.8772	0.8772
Echinococcus multilocularis	RNA directed DNA polymerase	0.4983	0.6781	0.6781
Schistosoma mansoni	serine/threonine protein kinase	0.6986	1	1
Schistosoma mansoni	protein kinase C	0.0922	0.0255	0.0255
Trichomonas vaginalis	AGC family protein kinase	0.1081	0.0509	1
Echinococcus multilocularis	serine:threonine protein kinase 38	0.1081	0.0509	0.0509
Echinococcus multilocularis	serine threonine protein kinase	0.6222	0.8772	0.8772
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.1081	0.0509	0.0636
Entamoeba histolytica	protein kinase, putative	0.1081	0.0509	1
Schistosoma mansoni	serine/threonine protein kinase	0.1081	0.0509	0.0509
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.1081	0.0509	0.0509
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.1081	0.0509	0.0636
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.1081	0.0509	0.0509
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0787	0.0038	0.0047
Trichomonas vaginalis	AGC family protein kinase	0.1081	0.0509	1
Loa Loa (eye worm)	hypothetical protein	0.5746	0.8008	1
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.1081	0.0509	0.0509
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0922	0.0255	0.0255
Brugia malayi	Protein kinase domain containing protein	0.0787	0.0038	0.0046
Trichomonas vaginalis	AGC family protein kinase	0.1081	0.0509	1
Echinococcus granulosus	protein kinase c iota type	0.1844	0.1737	0.1737
Brugia malayi	C1-like domain containing protein	0.0787	0.0038	0.0046
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.4983	0.6781	0.6781
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0787	0.0038	0.0047
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.1081	0.0509	0.0636
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.1081	0.0509	0.0509
Schistosoma mansoni	atypical protein kinase C	0.1844	0.1737	0.1737
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0787	0.0038	0.0038
Trichomonas vaginalis	AGC family protein kinase	0.1081	0.0509	1
Echinococcus granulosus	NDR protein kinase	0.1081	0.0509	0.0509
Echinococcus multilocularis	serine:threonine protein kinase N2	0.1081	0.0509	0.0509
Brugia malayi	protein kinase C3,putative	0.0787	0.0038	0.0046
Trichomonas vaginalis	AGC family protein kinase	0.1081	0.0509	1
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0922	0.0255	0.0255
Schistosoma mansoni	unc-13 (munc13)	0.0922	0.0255	0.0255
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.5165	0.7074	0.8833
Echinococcus granulosus	unc 13 munc13	0.0922	0.0255	0.0255
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.1081	0.0509	0.0509
Echinococcus multilocularis	protein kinase c epsilon type	0.2003	0.1992	0.1992
Echinococcus granulosus	serine:threonine protein kinase N2	0.1081	0.0509	0.0509
Echinococcus multilocularis	protein kinase c iota type	0.1844	0.1737	0.1737
Loa Loa (eye worm)	hypothetical protein	0.4983	0.6781	0.8467
Schistosoma mansoni	serine/threonine protein kinase	0.6986	1	1
Trichomonas vaginalis	AGC family protein kinase	0.1081	0.0509	1
Trichomonas vaginalis	AGC family protein kinase	0.1081	0.0509	1
Schistosoma mansoni	serine/threonine protein kinase	0.1081	0.0509	0.0509
Entamoeba histolytica	protein kinase, putative	0.1081	0.0509	1
Schistosoma mansoni	serine/threonine kinase	0.1081	0.0509	0.0509
Echinococcus granulosus	RNA directed DNA polymerase	0.4983	0.6781	0.6781
Loa Loa (eye worm)	AGC/AKT protein kinase	0.1081	0.0509	0.0636
Schistosoma mansoni	serine/threonine protein kinase	0.1081	0.0509	0.0509
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.2003	0.1992	0.2487
Trypanosoma brucei	rac serine-threonine kinase, putative	0.1081	0.0509	0.5
Schistosoma mansoni	unc-13 (munc13)	0.0922	0.0255	0.0255
Trichomonas vaginalis	AGC family protein kinase	0.1081	0.0509	1
Brugia malayi	protein kinase C II.	0.2003	0.1992	0.2399
Loa Loa (eye worm)	AGC/NDR protein kinase	0.1081	0.0509	0.0636
Loa Loa (eye worm)	hypothetical protein	0.0922	0.0255	0.0318
Brugia malayi	Hr1 repeat family protein	0.1081	0.0509	0.0613
Entamoeba histolytica	protein kinase, putative	0.1081	0.0509	1
Loa Loa (eye worm)	hypothetical protein	0.1081	0.0509	0.0636
Echinococcus multilocularis	serine:threonine protein kinase N2	0.1081	0.0509	0.0509
Trichomonas vaginalis	AGC family protein kinase	0.1081	0.0509	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.1081	0.0509	0.0613
Brugia malayi	Protein kinase c protein 2	0.5929	0.8301	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.6986	1	1
Trichomonas vaginalis	AGC family protein kinase	0.1081	0.0509	1
Brugia malayi	Protein kinase domain containing protein	0.1081	0.0509	0.0613
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0787	0.0038	0.0038
Schistosoma mansoni	serine/threonine protein kinase	0.0787	0.0038	0.0038
Loa Loa (eye worm)	AGC/PKN protein kinase	0.1081	0.0509	0.0636
Onchocerca volvulus		0.0922	0.0255	1
Echinococcus granulosus	protein kinase c epsilon type	0.2003	0.1992	0.1992
Toxoplasma gondii	AGC kinase	0.1081	0.0509	1
Schistosoma mansoni	protein kinase C mu	0.0787	0.0038	0.0038
Brugia malayi	Protein kinase domain containing protein	0.1081	0.0509	0.0613
Schistosoma mansoni	serine/threonine protein kinase	0.0787	0.0038	0.0038
Entamoeba histolytica	protein kinase, putative	0.1081	0.0509	1
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0787	0.0038	0.0046

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 35.9 nM	Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum	ChEMBL.	22460026
Ki (binding)	= 253 nM	Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum	ChEMBL.	22460026
Ki (binding)	= 412 nM	Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum	ChEMBL.	22460026

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: CHEMBL2017153

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 1624830