TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 281.352 | Formula: C17H19N3O
H donors: 1 H acceptors: 0 LogP: 2.27 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cc1)CON1CCN=C1NCc1ccccc1
InChi: 1S/C17H19N3O/c1-3-7-15(8-4-1)13-19-17-18-11-12-20(17)21-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)
InChiKey: YKZFBCQZQIKPPA-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
Rattus norvegicus	Glutamate NMDA 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	cysteine protease	0.0102	0.2216	0.2216
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0102	0.2216	0.2216
Echinococcus multilocularis	cathepsin L cysteine protease	0.0189	0.5467	0.5467
Onchocerca volvulus		0.0189	0.5467	1
Loa Loa (eye worm)	hypothetical protein	0.0312	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0189	0.5467	1
Giardia lamblia	Cathepsin B precursor	0.0125	0.3093	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0102	0.2216	0.4054
Echinococcus multilocularis	cathepsin b	0.0312	1	1
Brugia malayi	Cathepsin L-like precursor	0.006	0.067	0.067
Brugia malayi	Cathepsin L-like precursor	0.0189	0.5467	0.5467
Brugia malayi	Cathepsin L-like precursor	0.0189	0.5467	0.5467
Entamoeba histolytica	cysteine protease, putative	0.0102	0.2216	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0189	0.5467	0.5467
Echinococcus granulosus	cathepsin L	0.0102	0.2216	0.2216
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.013	0.325	0.325
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0189	0.5467	1
Schistosoma mansoni	cathepsin s	0.006	0.067	0.067
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0189	0.5467	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0102	0.2216	0.2216
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0189	0.5467	0.5467
Leishmania major	cathepsin L-like protease	0.0189	0.5467	1
Giardia lamblia	Cathepsin B precursor	0.0125	0.3093	1
Onchocerca volvulus	Cathepsin L homolog	0.0189	0.5467	1
Loa Loa (eye worm)	cysteine protease	0.0189	0.5467	0.5467
Entamoeba histolytica	cysteine protease, putative	0.0102	0.2216	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0189	0.5467	1
Toxoplasma gondii	cathepsin B	0.0125	0.3093	0.5658
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Echinococcus granulosus	cathepsin b	0.0312	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0189	0.5467	0.5467
Entamoeba histolytica	cysteine proteinase 2	0.0102	0.2216	0.4054
Brugia malayi	Cathepsin L-like precursor	0.013	0.325	0.325
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.006	0.067	0.067
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0125	0.3093	0.3093
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0189	0.5467	1
Loa Loa (eye worm)	ctsf protein	0.0189	0.5467	0.5467
Echinococcus multilocularis	cysteine protease	0.0189	0.5467	0.5467
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0189	0.5467	1
Onchocerca volvulus	Cathepsin L homolog	0.0189	0.5467	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Leishmania major	cathepsin L-like protease	0.0189	0.5467	1
Leishmania major	cathepsin L-like protease	0.0189	0.5467	1
Onchocerca volvulus		0.013	0.325	0.5946
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0102	0.2216	0.2216
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Brugia malayi	Cathepsin L-like precursor	0.0189	0.5467	0.5467
Schistosoma mansoni	cathepsin F (C01 family)	0.0189	0.5467	0.5467
Plasmodium vivax	unspecified product	0.0102	0.2216	0.4054
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0189	0.5467	1
Entamoeba histolytica	cysteine protease, putative	0.0102	0.2216	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0102	0.2216	0.4054
Leishmania major	cathepsin L-like protease	0.0189	0.5467	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0312	1	1
Entamoeba histolytica	cysteine protease, putative	0.0102	0.2216	0.4054
Leishmania major	cathepsin L-like protease	0.0189	0.5467	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0125	0.3093	0.2697
Trypanosoma cruzi	cruzipain precursor, putative	0.006	0.067	0.067
Entamoeba histolytica	cysteine proteinase, putative	0.0189	0.5467	1
Entamoeba histolytica	cysteine protease, putative	0.0102	0.2216	0.4054
Brugia malayi	cathepsin L-like precursor	0.013	0.325	0.325
Brugia malayi	Cathepsin L-like precursor	0.0189	0.5467	0.5467
Trypanosoma cruzi	cysteine proteinase, putative	0.0102	0.2216	0.2216
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0312	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0189	0.5467	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.013	0.325	0.5946
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0189	0.5467	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.006	0.067	0.067
Echinococcus multilocularis	cathepsin L cysteine protease	0.0189	0.5467	0.5467
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Onchocerca volvulus		0.0189	0.5467	1
Brugia malayi	Papain family cysteine protease containing protein	0.0189	0.5467	0.5467
Plasmodium vivax	vivapain-2	0.0189	0.5467	1
Entamoeba histolytica	cysteine proteinase, putative	0.0102	0.2216	0.4054
Plasmodium vivax	vivapain-3	0.0102	0.2216	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0189	0.5467	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0312	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Entamoeba histolytica	cysteine proteinase, putative	0.0102	0.2216	0.4054
Trypanosoma cruzi	cysteine protease, putative	0.0102	0.2216	0.2216
Onchocerca volvulus		0.0189	0.5467	1
Entamoeba histolytica	cysteine proteinase, putative	0.0102	0.2216	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0102	0.2216	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.013	0.325	0.5946
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0189	0.5467	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0189	0.5467	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.067	0.067
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0189	0.5467	1
Onchocerca volvulus		0.0189	0.5467	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0189	0.5467	1
Onchocerca volvulus	Cathepsin F homolog	0.0189	0.5467	1
Echinococcus granulosus	cathepsin b	0.0312	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.067	0.067
Leishmania major	cysteine peptidase A (CPA)	0.0189	0.5467	1
Echinococcus granulosus	cathepsin l1	0.0189	0.5467	0.5467
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0189	0.5467	1
Toxoplasma gondii	cathepsin CPL	0.0189	0.5467	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0189	0.5467	0.5467
Brugia malayi	Cathepsin L-like precursor	0.0189	0.5467	0.5467
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0125	0.3093	0.3093
Brugia malayi	Papain family cysteine protease containing protein	0.0102	0.2216	0.2216
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0189	0.5467	0.5467
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0189	0.5467	1
Loa Loa (eye worm)	hypothetical protein	0.013	0.325	0.325
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0189	0.5467	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0189	0.5467	0.5467
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0189	0.5467	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Brugia malayi	Cathepsin L-like precursor	0.0189	0.5467	0.5467
Trypanosoma cruzi	cysteine proteinase, putative	0.0102	0.2216	0.2216
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0189	0.5467	0.5467
Entamoeba histolytica	cysteine protease, putative	0.0102	0.2216	0.4054
Leishmania major	cathepsin L-like protease	0.0189	0.5467	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0189	0.5467	0.5467
Trypanosoma cruzi	cysteine peptidase, putative	0.006	0.067	0.067
Brugia malayi	Cathepsin L-like cysteine proteinase	0.013	0.325	0.325
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0102	0.2216	0.4054
Echinococcus granulosus	cathepsin L cysteine protease	0.0102	0.2216	0.2216
Trypanosoma cruzi	cysteine peptidase, putative	0.0102	0.2216	0.2216
Entamoeba histolytica	cysteine protease, putative	0.0102	0.2216	0.4054
Leishmania major	cathepsin L-like protease	0.0189	0.5467	1
Entamoeba histolytica	cysteine protease, putative	0.0102	0.2216	0.4054
Onchocerca volvulus		0.0189	0.5467	1
Entamoeba histolytica	cysteine protease, putative	0.0102	0.2216	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0312	1	1
Echinococcus multilocularis	cathepsin L	0.0102	0.2216	0.2216
Brugia malayi	Cathepsin L-like precursor	0.013	0.325	0.325
Entamoeba histolytica	cysteine proteinase, putative	0.0189	0.5467	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0189	0.5467	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0102	0.2216	0.2216
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0189	0.5467	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.006	0.067	0.067
Entamoeba histolytica	cysteine proteinase, putative	0.0102	0.2216	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Loa Loa (eye worm)	cathepsin B	0.0125	0.3093	0.3093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0189	0.5467	1
Plasmodium vivax	vivapain-2	0.0189	0.5467	1
Echinococcus multilocularis	cysteine protease	0.0189	0.5467	0.5467
Entamoeba histolytica	cysteine protease, putative	0.0102	0.2216	0.4054
Loa Loa (eye worm)	hypothetical protein	0.006	0.067	0.067
Entamoeba histolytica	cysteine protease, putative	0.0102	0.2216	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0125	0.3093	0.5658
Leishmania major	cathepsin L-like protease	0.0189	0.5467	1
Loa Loa (eye worm)	fibroinase	0.0189	0.5467	0.5467
Plasmodium vivax	vivapain-1	0.0102	0.2216	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0189	0.5467	0.5467
Onchocerca volvulus		0.0189	0.5467	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0189	0.5467	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0312	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0189	0.5467	0.5467
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0189	0.5467	0.5467
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0189	0.5467	1
Echinococcus multilocularis	cathepsin b	0.0312	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0189	0.5467	0.5467
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0189	0.5467	0.5467
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0102	0.2216	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0189	0.5467	1
Loa Loa (eye worm)	hypothetical protein	0.013	0.325	0.325
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0189	0.5467	1
Loa Loa (eye worm)	hypothetical protein	0.013	0.325	0.325
Schistosoma mansoni	cathepsin F (C01 family)	0.013	0.325	0.325
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0189	0.5467	1
Brugia malayi	Papain family cysteine protease containing protein	0.0102	0.2216	0.2216
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0189	0.5467	1
Onchocerca volvulus		0.0189	0.5467	1
Giardia lamblia	Cathepsin B precursor	0.0125	0.3093	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.013	0.325	0.5946
Echinococcus granulosus	cathepsin l1	0.013	0.325	0.325
Entamoeba histolytica	cysteine protease, putative	0.0102	0.2216	0.4054
Plasmodium vivax	unspecified product	0.006	0.067	0.1225

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.13 uM	Binding affinity for N-methyl-D-aspartate glutamate receptor was measured through displacement of [3H]-25-6981	ChEMBL.	12951084
Ki (binding)	= 0.13 uM	Binding affinity for N-methyl-D-aspartate glutamate receptor was measured through displacement of [3H]-25-6981	ChEMBL.	12951084

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

No external resources registered for this compound

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 176490