TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 272.385 | Formula: C17H24N2O
H donors: 0 H acceptors: 1 LogP: 2.64 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCCC(C1=O)(N1CCCCC1)c1ccccc1
InChi: 1S/C17H24N2O/c1-18-12-8-11-17(16(18)20,15-9-4-2-5-10-15)19-13-6-3-7-14-19/h2,4-5,9-10H,3,6-8,11-14H2,1H3
InChiKey: GEOJTCOUSFGWHX-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	glutamate receptor, ionotropic, N-methyl D-aspartate 2A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	glutamate NMDA receptor subunit	Get druggable targets OG5_129290	All targets in OG5_129290
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	Get druggable targets OG5_129290	All targets in OG5_129290
Schistosoma mansoni	glutamate receptor NMDA	Get druggable targets OG5_129290	All targets in OG5_129290
Schistosoma japonicum	ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative	Get druggable targets OG5_129290	All targets in OG5_129290

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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0046	0.2058	0.2757
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.009	0.7216	1
Entamoeba histolytica	cysteine proteinase, putative	0.009	0.7216	1
Echinococcus granulosus	cathepsin l1	0.006	0.3699	0.502
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.009	0.7216	1
Trypanosoma cruzi	cysteine peptidase, putative	0.009	0.7216	1
Brugia malayi	Cathepsin L-like precursor	0.009	0.7216	0.719
Onchocerca volvulus	Cathepsin L homolog	0.009	0.7216	0.5582
Leishmania major	cathepsin L-like protease	0.009	0.7216	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Entamoeba histolytica	cysteine proteinase, putative	0.009	0.7216	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0046	0.2058	0.2058
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.009	0.7216	0.719
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.009	0.7216	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.3699	0.3639
Brugia malayi	Cathepsin L-like precursor	0.009	0.7216	0.719
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Brugia malayi	Cathepsin L-like precursor	0.009	0.7216	0.719
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.009	0.7216	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.009	0.7216	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.009	0.7216	0.9793
Loa Loa (eye worm)	ctsf protein	0.009	0.7216	0.719
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Brugia malayi	Papain family cysteine protease containing protein	0.009	0.7216	0.719
Schistosoma mansoni	glutamate receptor NMDA	0.0091	0.7368	0.7368
Leishmania major	cathepsin L-like protease	0.009	0.7216	0.5
Plasmodium vivax	vivapain-2	0.009	0.7216	1
Onchocerca volvulus		0.009	0.7216	0.5582
Brugia malayi	Papain family cysteine protease containing protein	0.0046	0.2058	0.1982
Onchocerca volvulus	Cathepsin L homolog	0.009	0.7216	0.5582
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.009	0.7216	1
Loa Loa (eye worm)	hypothetical protein	0.009	0.7216	0.719
Onchocerca volvulus		0.009	0.7216	0.5582
Entamoeba histolytica	cysteine proteinase, putative	0.006	0.3699	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.009	0.7216	0.7216
Brugia malayi	Cathepsin L-like precursor	0.006	0.3699	0.3639
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.009	0.7216	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0046	0.2058	0.2757
Schistosoma mansoni	cathepsin F (C01 family)	0.006	0.3699	0.3699
Brugia malayi	Cathepsin L-like precursor	0.009	0.7216	0.719
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.009	0.7216	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0046	0.2058	0.2058
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.009	0.7216	0.719
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.009	0.7216	1
Toxoplasma gondii	cathepsin CPL	0.009	0.7216	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.009	0.7216	1
Brugia malayi	Papain family cysteine protease containing protein	0.0046	0.2058	0.1982
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.009	0.7216	1
Leishmania major	cathepsin L-like protease	0.009	0.7216	0.5
Echinococcus multilocularis	cysteine protease	0.009	0.7216	0.9793
Plasmodium falciparum	cysteine proteinase falcipain 3	0.009	0.7216	1
Trypanosoma cruzi	cysteine peptidase, putative	0.009	0.7216	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.3699	0.3639
Leishmania major	cysteine peptidase A (CPA)	0.009	0.7216	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.009	0.7216	0.9793
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.009	0.7216	1
Schistosoma mansoni	cathepsin F (C01 family)	0.009	0.7216	0.7216
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.009	0.7216	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Onchocerca volvulus		0.009	0.7216	0.5582
Trypanosoma cruzi	cysteine peptidase, putative	0.009	0.7216	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0091	0.7368	1
Leishmania major	cathepsin L-like protease	0.009	0.7216	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.009	0.7216	0.9793
Brugia malayi	Cathepsin L-like cysteine proteinase	0.006	0.3699	0.3639
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.009	0.7216	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.009	0.7216	1
Echinococcus multilocularis	cathepsin L	0.0046	0.2058	0.2792
Echinococcus multilocularis	cathepsin L cysteine protease	0.009	0.7216	0.9793
Onchocerca volvulus	Cathepsin F homolog	0.009	0.7216	0.5582
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.009	0.7216	1
Onchocerca volvulus		0.009	0.7216	0.5582
Echinococcus granulosus	cathepsin l1	0.009	0.7216	0.9793
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.3699	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.009	0.7216	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0046	0.2058	0.2757
Schistosoma mansoni	cathepsin s	0.003	0.0094	0.0094
Brugia malayi	Cathepsin L-like precursor	0.009	0.7216	0.719
Trypanosoma cruzi	cysteine proteinase, putative	0.0046	0.2058	0.2757
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.009	0.7216	1
Leishmania major	cathepsin L-like protease	0.009	0.7216	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.009	0.7216	1
Echinococcus granulosus	cathepsin L	0.0046	0.2058	0.2792
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.009	0.7216	1
Onchocerca volvulus		0.0088	0.7072	0.5354
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.009	0.7216	0.9793
Trypanosoma cruzi	cruzipain precursor, putative	0.009	0.7216	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.006	0.3699	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.009	0.7216	1
Entamoeba histolytica	cysteine protease, putative	0.009	0.7216	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.009	0.7216	1
Leishmania major	cathepsin L-like protease	0.009	0.7216	0.5
Loa Loa (eye worm)	fibroinase	0.009	0.7216	0.719
Loa Loa (eye worm)	cysteine protease	0.009	0.7216	0.719
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.009	0.7216	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0046	0.2058	0.2058
Brugia malayi	cathepsin L-like precursor	0.006	0.3699	0.3639
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Plasmodium vivax	vivapain-3	0.0046	0.2058	0.2757
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.009	0.7216	1
Onchocerca volvulus		0.009	0.7216	0.5582
Echinococcus granulosus	cysteine protease	0.0046	0.2058	0.2792
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0091	0.7368	1
Trypanosoma cruzi	cysteine protease, putative	0.0046	0.2058	0.2757
Echinococcus granulosus	cathepsin l cysteine peptidase	0.009	0.7216	0.9793
Brugia malayi	Cathepsin L-like precursor	0.006	0.3699	0.3639
Plasmodium vivax	vivapain-1	0.0046	0.2058	0.2757
Onchocerca volvulus		0.009	0.7216	0.5582
Echinococcus multilocularis	cysteine protease	0.009	0.7216	0.9793
Plasmodium vivax	unspecified product	0.0046	0.2058	0.2757
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.006	0.3699	0.5061
Leishmania major	cathepsin L-like protease	0.009	0.7216	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.009	0.7216	1
Brugia malayi	Cathepsin L-like precursor	0.009	0.7216	0.719
Loa Loa (eye worm)	hypothetical protein	0.006	0.3699	0.3639
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.009	0.7216	1
Plasmodium vivax	vivapain-2	0.009	0.7216	1
Leishmania major	cathepsin L-like protease	0.009	0.7216	0.5
Onchocerca volvulus		0.009	0.7216	0.5582
Echinococcus granulosus	cathepsin L cysteine protease	0.0046	0.2058	0.2792

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 80 %	Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay	ChEMBL.	21334205
Activity (binding)	= 80 %	Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay	ChEMBL.	21334205
IC50 (binding)	> 3.6	Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay	ChEMBL.	21334205
IC50 (binding)	= 5.5	Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay	ChEMBL.	21334205

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: CHEMBL1760310

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 1513524