TDR Targets

Basic information

Technical information

TDR Targets ID: 34280
Name: 8-[(2S)-5,8-dichloro-1,2,3,4-tetrahydronaphth alen-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]dec an-4-one
MW: 430.37 | Formula: C23H25Cl2N3O
H donors: 1 H acceptors: 1 LogP: 5.31 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: O=C1NCN(C21CCN(CC2)[C@H]1CCc2c(C1)c(Cl)ccc2Cl)c1ccccc1
InChi: 1S/C23H25Cl2N3O/c24-20-8-9-21(25)19-14-17(6-7-18(19)20)27-12-10-23(11-13-27)22(29)26-15-28(23)16-4-2-1-3-5-16/h1-5,8-9,17H,6-7,10-15H2,(H,26,29)/t17-/m0/s1
InChiKey: GKBLBGBXCLKVGY-KRWDZBQOSA-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

8-[(2S)-5,8-dichlorotetralin-2-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
8-[(2S)-5,8-dichloro-2-tetralinyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	opioid receptor, kappa 1	Starlite/ChEMBL	References
Homo sapiens	opioid receptor, mu 1	Starlite/ChEMBL	References
Homo sapiens	opiate receptor-like 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 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
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	opiate receptor-like 1	370 aa	349 aa	22.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0136	0.0911	0.244
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0563	0.6522	0.6522
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0586	0.157
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0351	0.3735	0.3735
Echinococcus granulosus	tm gpcr rhodopsin	0.0643	0.7587	0.7587
Onchocerca volvulus		0.0171	0.1372	0.8097
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0196	0.1694	0.1694
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0196	0.1694	0.1847
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0551	0.0551
Loa Loa (eye worm)	glutamate receptor	0.0672	0.7957	0.7957
Schistosoma mansoni	hypothetical protein	0.0109	0.0551	0.0601
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0827	1	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0643	0.7587	0.7587
Trichomonas vaginalis	retinoblastoma binding protein, putative	0.0071	0.0057	0.0154
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0351	0.3735	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0136	0.0911	0.244
Echinococcus granulosus	Furin 1	0.0136	0.0911	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0577	0.6715	0.6715
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0136	0.0911	0.244
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0577	0.6715	0.7324
Onchocerca volvulus		0.0196	0.1694	1
Echinococcus granulosus	GPCR family 3 C terminal	0.0109	0.0551	0.0551
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0109	0.0551	0.3256
Loa Loa (eye worm)	hypothetical protein	0.0827	1	1
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0109	0.0551	0.0551
Schistosoma mansoni	retinoblastoma binding protein	0.0071	0.0057	0.0063
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0136	0.0911	0.0994
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0112	0.0586	0.157
Brugia malayi	Hypothetical WD-repeat protein F21H12.1 in chromosome II	0.0071	0.0057	0.0072
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0172	0.1383	0.1383
Schistosoma mansoni	metabotropic glutamate receptor	0.0327	0.3426	0.3736
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0608	0.7126	0.8955
Loa Loa (eye worm)	hypothetical protein	0.0172	0.1383	0.1383
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0351	0.3735	1
Schistosoma mansoni	metabotropic glutamate receptor	0.0563	0.6522	0.7114
Brugia malayi	neuroendocrine convertase 1 precursor	0.0363	0.3892	0.4891
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0136	0.0911	0.244
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0586	0.157
Brugia malayi	celfurPC protein	0.0466	0.5245	0.6592
Echinococcus multilocularis	neuroendocrine convertase 2	0.0363	0.3892	0.3892
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0586	0.157
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0586	0.157
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0112	0.0586	0.157
Loa Loa (eye worm)	hypothetical protein	0.0196	0.1694	0.1694
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0764	0.9169	1
Brugia malayi	proprotein convertase 2	0.0363	0.3892	0.4891
Trichomonas vaginalis	hypothetical protein	0.0112	0.0586	0.157
Loa Loa (eye worm)	endoprotease bli-4	0.0577	0.6715	0.6715
Schistosoma mansoni	hypothetical protein	0.0112	0.0586	0.064
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0586	0.157
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0136	0.0911	0.244
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0109	0.0551	0.0693
Brugia malayi	Trypsin family protein	0.0196	0.1694	0.2129
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0351	0.3735	0.3735
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0112	0.0586	0.157
Brugia malayi	metabotropic glutamate receptor type 2	0.0327	0.3426	0.4305
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0172	0.1383	0.1383
Onchocerca volvulus	Poor gastrulation protein homolog	0.0109	0.0551	0.3256
Echinococcus granulosus	wd40 repeat	0.0071	0.0057	0.0057
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0672	0.7957	1
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0563	0.6522	0.6522
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.0057	0.0154
Loa Loa (eye worm)	hypothetical protein	0.0226	0.2097	0.2097
Loa Loa (eye worm)	glutamate receptor	0.0264	0.2594	0.2594
Echinococcus granulosus	neuroendocrine convertase 2	0.0363	0.3892	0.3892
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0586	0.157
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0196	0.1694	0.1847
Brugia malayi	Receptor family ligand binding region containing protein	0.0172	0.1383	0.1738
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0586	0.157
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0586	0.157
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0586	0.157
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0586	0.157
Echinococcus multilocularis	Furin 1	0.0136	0.0911	0.0911
Giardia lamblia	High cysteine membrane protein Group 2	0.0214	0.194	1
Echinococcus multilocularis	wd40 repeat	0.0071	0.0057	0.0057
Brugia malayi	endoprotease bli-4 precursor	0.0577	0.6715	0.8439
Echinococcus granulosus	furin	0.0577	0.6715	0.6715
Echinococcus multilocularis		0.0466	0.5245	0.5245
Trichomonas vaginalis	conserved hypothetical protein	0.0112	0.0586	0.157
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0136	0.0911	0.244
Schistosoma mansoni	furin-1 (S08 family)	0.0251	0.2422	0.2641
Loa Loa (eye worm)	proprotein convertase 2	0.0136	0.0911	0.0911

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.8 nM	Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1	ChEMBL.	10753470
Ki (binding)	= 2.8 nM	Competitive binding affinity against transfected HEK293 cells expressing human Opioid receptor like 1	ChEMBL.	10753470
Ki (binding)	= 5.9 nM	Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1	ChEMBL.	10753470
Ki (binding)	= 5.9 nM	Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor mu 1	ChEMBL.	10753470
Ki (binding)	= 40.1 nM	Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor kappa 1	ChEMBL.	10753470
Ki (binding)	= 40.1 nM	Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor kappa 1	ChEMBL.	10753470
Ki (binding)	= 415 nM	Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1	ChEMBL.	10753470
Ki (binding)	= 415 nM	Competitive binding displacement analyses was performed from permanently transfected HEK293 cells expressing human Opioid receptor delta 1	ChEMBL.	10753470

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: CHEMBL283910
PubChem: 10574643

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 34280