TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 382.37 | Formula: C19H18N4O5
H donors: 3 H acceptors: 5 LogP: -0.52 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCN[C@@H]([C@@H]1C(=O)O)C(=O)O)c1ccc(cc1)/N=N/c1ccccc1
InChi: 1S/C19H18N4O5/c24-17(23-11-10-20-15(18(25)26)16(23)19(27)28)12-6-8-14(9-7-12)22-21-13-4-2-1-3-5-13/h1-9,15-16,20H,10-11H2,(H,25,26)(H,27,28)/b22-21+/t15-,16+/m0/s1
InChiKey: OWLCQDZNALVPKV-BQLLGCRXSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Glutamate NMDA receptor; Grin1/Grin2b	Starlite/ChEMBL	References
Rattus norvegicus	Ionotropic glutamate receptor NMDA 1/2D	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
Drosophila melanogaster	Glutamate receptor IA	Glutamate NMDA receptor; Grin1/Grin2b	938 aa	979 aa	23.7 %
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	Glutamate NMDA receptor; Grin1/Grin2b	938 aa	822 aa	23.2 %
Schistosoma mansoni	glutamate receptor NMDA	Glutamate NMDA receptor; Grin1/Grin2b	938 aa	933 aa	39.1 %
Drosophila melanogaster	NMDA receptor 2	Glutamate NMDA receptor; Grin1/Grin2b	938 aa	878 aa	27.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0037	0.1472	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0031	0.0969	0.2202
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0031	0.0969	0.2202
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.002	0.0111	0.0252
Echinococcus granulosus	nmda type glutamate receptor	0.0072	0.4403	1
Brugia malayi	Papain family cysteine protease containing protein	0.0037	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.002	0.0111	0.0252
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0037	0.1472	0.3342
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0037	0.1472	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0139	1	1
Echinococcus granulosus	glutamate receptor subunit protein glur	0.002	0.0111	0.0252
Onchocerca volvulus		0.0037	0.1472	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Schistosoma mansoni	glutamate receptor kainate	0.002	0.0111	0.0754
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0037	0.1472	1
Onchocerca volvulus		0.0037	0.1472	1
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.002	0.0111	0.0252
Entamoeba histolytica	cysteine proteinase, putative	0.0024	0.0468	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0037	0.1472	1
Brugia malayi	Cathepsin L-like precursor	0.0024	0.0468	0.3182
Onchocerca volvulus		0.0037	0.1472	1
Schistosoma mansoni	glutamate receptor AMPA	0.002	0.0111	0.0754
Echinococcus multilocularis	cysteine protease	0.0037	0.1472	0.3342
Entamoeba histolytica	cysteine proteinase, putative	0.0037	0.1472	1
Brugia malayi	Cathepsin L-like precursor	0.0037	0.1472	1
Brugia malayi	Cathepsin L-like precursor	0.0037	0.1472	1
Loa Loa (eye worm)	cysteine protease	0.0037	0.1472	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	1	1
Brugia malayi	Cathepsin L-like precursor	0.0037	0.1472	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0031	0.0969	0.2202
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0468	0.2626
Onchocerca volvulus	Cathepsin L homolog	0.0037	0.1472	1
Brugia malayi	Cathepsin L-like precursor	0.0037	0.1472	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.002	0.0111	0.0252
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0031	0.0969	0.2202
Brugia malayi	Cathepsin L-like precursor	0.0024	0.0468	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0052	0.2728	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0037	0.1472	1
Brugia malayi	Cathepsin L-like precursor	0.0037	0.1472	1
Schistosoma mansoni	ATP-binding cassette transporter	0.002	0.0111	0.0754
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0037	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0468	0.3182
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0037	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0468	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0037	0.1472	0.1472
Brugia malayi	cathepsin L-like precursor	0.0024	0.0468	0.3182
Toxoplasma gondii	cathepsin CPL	0.0037	0.1472	0.5
Chlamydia trachomatis	glutamine binding protein	0.0052	0.2728	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0139	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0037	0.1472	1
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.002	0.0111	0.0252
Plasmodium vivax	vivapain-2	0.0037	0.1472	1
Brugia malayi	Glutamate receptor 2 precursor	0.002	0.0111	0.0754
Schistosoma mansoni	cathepsin F (C01 family)	0.0037	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Schistosoma mansoni	glutamate receptor AMPA	0.002	0.0111	0.0754
Brugia malayi	Cathepsin L-like precursor	0.0037	0.1472	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0072	0.4403	1
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0052	0.2728	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0037	0.1472	0.3342
Schistosoma mansoni	glutamate receptor kainate	0.002	0.0111	0.0754
Schistosoma mansoni	cathepsin F (C01 family)	0.0037	0.1472	1
Onchocerca volvulus		0.0037	0.1472	1
Echinococcus granulosus	glutamate receptor 2	0.0031	0.0969	0.2202
Onchocerca volvulus	Cathepsin L homolog	0.0037	0.1472	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0139	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0037	0.1472	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	1	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.011	0.7525	0.7525
Brugia malayi	Glutamate receptor 1 precursor	0.002	0.0111	0.0754
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0052	0.2728	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	1	1
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0052	0.2728	0.5
Echinococcus multilocularis	glutamate receptor 2	0.002	0.0111	0.0252
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Loa Loa (eye worm)	ctsf protein	0.0037	0.1472	1
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.002	0.0111	0.0252
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0037	0.1472	1
Entamoeba histolytica	cysteine protease, putative	0.0037	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0037	0.1472	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	1	1
Echinococcus granulosus	cathepsin l1	0.0024	0.0468	0.1064
Schistosoma mansoni	cathepsin F (C01 family)	0.0024	0.0468	0.3182
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0031	0.0969	0.2202
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0024	0.0468	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Schistosoma mansoni	glutamate receptor NMDA	0.002	0.0111	0.0754
Echinococcus multilocularis	glutamate receptor 2	0.0031	0.0969	0.2202
Loa Loa (eye worm)	fibroinase	0.0037	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0037	0.1472	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0031	0.0969	0.2202
Leishmania major	cathepsin L-like protease	0.0139	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0037	0.1472	0.3342
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0468	0.2626
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	1	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0072	0.4403	1
Echinococcus multilocularis	NMDA receptor	0.002	0.0111	0.0252
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0037	0.1472	1
Schistosoma mansoni	hypothetical protein	0.002	0.0111	0.0754
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Echinococcus granulosus	cathepsin l1	0.0037	0.1472	0.3342
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0037	0.1472	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0031	0.0969	0.2202
Echinococcus multilocularis	cathepsin L cysteine protease	0.0037	0.1472	0.3342
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0037	0.1472	1
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0052	0.2728	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0037	0.1472	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0139	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0037	0.1472	1
Leishmania major	cathepsin L-like protease	0.0139	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0037	0.1472	0.3342
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0468	0.2626
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0037	0.1472	1
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.002	0.0111	0.0252
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0037	0.1472	1
Onchocerca volvulus		0.0037	0.1472	1
Schistosoma mansoni	glutamate receptor kainate	0.002	0.0111	0.0754
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Onchocerca volvulus		0.0037	0.1472	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0037	0.1472	0.3342
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0031	0.0969	0.2202
Plasmodium vivax	vivapain-2	0.0037	0.1472	1
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.002	0.0111	0.0252
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0037	0.1472	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0127	0.8997	0.8997
Trypanosoma cruzi	cysteine peptidase, putative	0.0139	1	1
Schistosoma mansoni	glutamate receptor NMDA	0.0031	0.0969	0.6587
Echinococcus multilocularis	cysteine protease	0.0037	0.1472	0.3342

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 10 %	Displacement of [3H]-Kainate from wild type rat GluK1 receptor	ChEMBL.	22111545
Kb (functional)	= 14.2 uM	Antagonist activity at human recombinant GluK1 receptor expressed in human HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by fluorescence assay	ChEMBL.	22111545
Kb (functional)	> 100 uM	Antagonist activity at human recombinant GluK2 receptor expressed in human HEK293 cells assessed as inhibition of glutamate-stimulated calcium influx by fluorescence assay	ChEMBL.	22111545
Ki (functional)	= 10.8 uM	Antagonist activity rat recombinant GluN1/GluN2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay	ChEMBL.	22111545
Ki (functional)	= 12.9 uM	Antagonist activity rat recombinant GluN1/GluN2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay	ChEMBL.	22111545
Ki (functional)	= 28 uM	Antagonist activity rat recombinant GluN1/GluN2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay	ChEMBL.	22111545
Ki (functional)	= 99.3 uM	Antagonist activity at rat recombinant GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced response by two-electrode voltage-clamp electrophysiology assay	ChEMBL.	22111545

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: CHEMBL1950801

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 1596716