TDR Targets

Basic information

Technical information

TDR Targets ID: 36225
Name: (3aR,7aR)-1-ethyl-3-[1-(naphthalen-2-ylmethyl )piperidin-4-yl]-3a,4,5,6,7,7a-hexahydrobenzi midazol-2-one
MW: 391.549 | Formula: C25H33N3O
H donors: 0 H acceptors: 1 LogP: 4.55 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCN1[C@@H]2CCCC[C@H]2N(C1=O)C1CCN(CC1)Cc1ccc2c(c1)cccc2
InChi: 1S/C25H33N3O/c1-2-27-23-9-5-6-10-24(23)28(25(27)29)22-13-15-26(16-14-22)18-19-11-12-20-7-3-4-8-21(20)17-19/h3-4,7-8,11-12,17,22-24H,2,5-6,9-10,13-16,18H2,1H3/t23-,24-/m1/s1
InChiKey: FTHQWELHZNAQSQ-DNQXCXABSA-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

(3aR,7aR)-1-ethyl-3-[1-(2-naphthylmethyl)-4-piperidyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
(3aR,7aR)-1-ethyl-3-[1-(2-naphthalenylmethyl)-4-piperidinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	opiate receptor-like 1	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
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	cyclins, putative	0.0042	0.0504	0.1532
Schistosoma mansoni	furin-1 (S08 family)	0.0062	0.1532	0.2589
Brugia malayi	endoprotease bli-4 precursor	0.0142	0.5626	0.9461
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0072	0.2072	1
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0052	0.1056	0.2299
Echinococcus multilocularis	glutamate receptor 2	0.0059	0.1372	0.2987
Schistosoma mansoni	glutamate receptor kainate	0.0059	0.1372	0.2319
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0142	0.5626	0.9506
Brugia malayi	Integrin alpha pat-2 precursor	0.0148	0.5918	1
Echinococcus granulosus	neuroendocrine convertase 2	0.0089	0.2933	0.5214
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0034	0.0091	0.0154
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0072	0.2072	1
Brugia malayi	eukaryotic initiation factor 4A	0.0072	0.2072	0.2897
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0122	0.4594	0.8165
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0072	0.2072	0.3683
Echinococcus multilocularis	Furin 1	0.0034	0.0091	0.0199
Schistosoma mansoni	protein kinase	0.0122	0.4594	0.7762
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0072	0.2072	1
Schistosoma mansoni	integrin alpha-ps	0.0034	0.014	0.0236
Loa Loa (eye worm)	glutamate receptor 2	0.0059	0.1372	0.1372
Loa Loa (eye worm)	glutamate receptor 1	0.0059	0.1372	0.1372
Schistosoma mansoni	integrin alpha	0.0148	0.5918	1
Echinococcus granulosus	integrin alpha ps	0.0066	0.1759	0.3127
Schistosoma mansoni	glutamate receptor NMDA	0.0059	0.1372	0.2319
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0072	0.2072	1
Leishmania major	eukaryotic initiation factor 4a, putative	0.0072	0.2072	1
Trichomonas vaginalis	cyclin B, putative	0.0042	0.0504	0.1532
Echinococcus multilocularis		0.0115	0.4224	0.9196
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0504	0.0504
Brugia malayi	Glutamate receptor 1 precursor	0.0059	0.1372	0.1604
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.007	0.194	0.4223
Echinococcus multilocularis	neuroendocrine convertase 2	0.0089	0.2933	0.6386
Schistosoma mansoni	glutamate receptor kainate	0.0059	0.1372	0.2319
Echinococcus granulosus	furin	0.0142	0.5626	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0072	0.2072	0.4511
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1056	0.1056
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0059	0.1372	0.2439
Trichomonas vaginalis	cyclins, putative	0.0042	0.0504	0.1532
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0072	0.2072	0.7357
Echinococcus granulosus	cyclin B	0.0042	0.0504	0.0896
Giardia lamblia	High cysteine membrane protein Group 2	0.0053	0.1073	0.3626
Brugia malayi	proprotein convertase 2	0.0089	0.2933	0.4487
Echinococcus multilocularis	glutamate receptor 2	0.0048	0.0833	0.1813
Brugia malayi	celfurPC protein	0.0115	0.4224	0.6872
Onchocerca volvulus	Deterin homolog	0.0052	0.1056	0.352
Brugia malayi	neuroendocrine convertase 1 precursor	0.0089	0.2933	0.4487
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0504	0.0504
Trichomonas vaginalis	cyclins, putative	0.0042	0.0504	0.1532
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0072	0.2072	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.007	0.194	0.3448
Trichomonas vaginalis	cyclin A, putative	0.0042	0.0504	0.1532
Loa Loa (eye worm)	hypothetical protein	0.0112	0.4082	0.4082
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0052	0.1056	0.2299
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0112	0.4082	0.6609
Schistosoma mansoni	cyclin B	0.0042	0.0504	0.0851
Echinococcus multilocularis	glutamate receptor 2	0.007	0.194	0.4223
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0072	0.2072	1
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0072	0.2072	0.4511
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.007	0.194	0.4223
Schistosoma mansoni	glutamate receptor kainate	0.0059	0.1372	0.2319
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2072	0.2072
Echinococcus granulosus	inhibitor of apoptosis protein	0.0052	0.1056	0.1877
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0086	0.2784	0.4948
Trichomonas vaginalis	cyclins, putative	0.0042	0.0504	0.1532
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1056	0.1056
Brugia malayi	Glutamate receptor 2 precursor	0.0059	0.1372	0.1604
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0072	0.2072	0.3502
Echinococcus multilocularis	cyclin B	0.0042	0.0504	0.1097
Schistosoma mansoni	protein kinase	0.0122	0.4594	0.7762
Trichomonas vaginalis	cyclin B, putative	0.0042	0.0504	0.1532
Schistosoma mansoni	glutamate receptor AMPA	0.0059	0.1372	0.2319
Echinococcus multilocularis	integrin alpha 3	0.0113	0.4159	0.9053
Loa Loa (eye worm)	hypothetical protein	0.0142	0.5626	0.5626
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0056	0.1218	0.5
Trichomonas vaginalis	cyclin B, putative	0.0042	0.0504	0.1532
Schistosoma mansoni	ATP-binding cassette transporter	0.0059	0.1372	0.2319
Schistosoma mansoni	inhibitor of apoptosis protein	0.0052	0.1056	0.1784
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0077	0.2326	0.5063
Echinococcus granulosus	nmda type glutamate receptor	0.0077	0.2326	0.4134
Loa Loa (eye worm)	endoprotease bli-4	0.0142	0.5626	0.5626
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.007	0.194	0.4223
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.0107	0.3837	0.6156
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0052	0.1056	0.102
Loa Loa (eye worm)	hypothetical protein	0.0116	0.4298	0.4298
Echinococcus granulosus	glutamate receptor 2	0.007	0.194	0.3448
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.007	0.194	0.3448
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0072	0.2072	1
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0072	0.2072	0.3683
Echinococcus multilocularis	integrin alpha ps	0.0066	0.1759	0.383
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0086	0.2784	1
Echinococcus multilocularis	integrin alpha ps	0.0066	0.1759	0.383
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0086	0.2784	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0072	0.2072	0.7357
Schistosoma mansoni	integrin alpha-ps	0.0066	0.1759	0.2973
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0052	0.1056	0.1784
Schistosoma mansoni	glutamate receptor NMDA	0.007	0.194	0.3278
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.007	0.194	0.3448
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0072	0.2072	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0072	0.2072	0.3502
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0059	0.1372	0.2987
Echinococcus multilocularis	nmda type glutamate receptor	0.0077	0.2326	0.5063
Schistosoma mansoni	protein kinase	0.0122	0.4594	0.7762
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0122	0.4594	1
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0056	0.1218	0.5
Echinococcus granulosus	integrin alpha 3	0.0113	0.4159	0.7392
Trichomonas vaginalis	cyclin B, putative	0.0042	0.0504	0.1532
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0072	0.2072	0.5
Schistosoma mansoni	glutamate receptor AMPA	0.0059	0.1372	0.2319
Onchocerca volvulus		0.0052	0.1056	0.352
Chlamydia trachomatis	glutamine binding protein	0.0056	0.1218	0.5
Leishmania major	eukaryotic initiation factor 4a, putative	0.0072	0.2072	1
Loa Loa (eye worm)	proprotein convertase 2	0.0034	0.0091	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2539	0.2539
Plasmodium vivax	RNA helicase-1, putative	0.0072	0.2072	0.5
Schistosoma mansoni	hypothetical protein	0.0052	0.1056	0.1784
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0086	0.2784	0.606
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1222	0.1222
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.007	0.194	0.4223
Echinococcus granulosus	glutamate receptor 2	0.0048	0.0833	0.148
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase subunit type II alpha	0.0107	0.3837	0.3837
Treponema pallidum	ATP-dependent RNA helicase	0.0072	0.2072	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0072	0.2072	0.7357
Loa Loa (eye worm)	hypothetical protein	0.0034	0.014	0.014
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0052	0.1056	0.102
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.007	0.194	0.3448
Echinococcus granulosus	Furin 1	0.0034	0.0091	0.0163
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0052	0.1056	0.1877

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Activity was determined for the compound against the Mu opioid receptor by GTPgammaS functional assay using recombinant HEK-293 cells; ND : Not determined	ChEMBL.	14980696
Activity (functional)		Activity on Nociceptin/orphanin FQ (N/OFQ) receptor was determined by GTPgammaS functional assay using recombinant HEK-293 cells.	ChEMBL.	14980696
Activity (functional)	0	Activity on Nociceptin/orphanin FQ (N/OFQ) receptor was determined by GTPgammaS functional assay using recombinant HEK-293 cells.	ChEMBL.	14980696
Activity (functional)	0	Activity was determined for the compound against the Mu opioid receptor by GTPgammaS functional assay using recombinant HEK-293 cells; ND : Not determined	ChEMBL.	14980696
Ki (binding)	= 199 nM	Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK-293 cells	ChEMBL.	14980696
Ki (binding)	= 199 nM	Binding affinity towards opioid receptor mu 1 using [3H]- diprenophine as radioligand from membrane preparations of recombinant HEK-293 cells	ChEMBL.	14980696
Ki (binding)	= 824 nM	Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK-293 cell membranes was determined using binding assay	ChEMBL.	14980696
Ki (binding)	= 824 nM	Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK-293 cell membranes was determined using binding assay	ChEMBL.	14980696

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: CHEMBL283301
PubChem: 10178563

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 36225