TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.348 | Formula: C18H21Cl2N3O4S
H donors: 3 H acceptors: 4 LogP: 2.26 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CCC1=CCC(C=C1)NS(=O)(=O)C)NNC(=O)Cc1ccc(c(c1)Cl)Cl
InChi: 1S/C18H21Cl2N3O4S/c1-28(26,27)23-14-6-2-12(3-7-14)5-9-17(24)21-22-18(25)11-13-4-8-15(19)16(20)10-13/h2-4,6,8,10,14,23H,5,7,9,11H2,1H3,(H,21,24)(H,22,25)
InChiKey: ZYSNMDZTNMILCO-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 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus multilocularis	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus granulosus	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus multilocularis	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	Glutamate [NMDA] receptor subunit zeta-1 precursor, putative	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus granulosus	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133478	All targets in OG5_133478
Echinococcus multilocularis	nmda type glutamate receptor	Get druggable targets OG5_133478	All targets in OG5_133478
Schistosoma mansoni	glutamate receptor NMDA	Get druggable targets OG5_133478	All targets in OG5_133478

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 multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0943	0.1271
Echinococcus granulosus	nmda type glutamate receptor	0.0104	0.341	0.473
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0927	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0943	0.1051
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0927	0.1027
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0396	0.0503
Onchocerca volvulus		0.0042	0.0927	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0927	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0927	1
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0927	0.5
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0024	0.0212	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0927	0.1184
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0927	1
Brugia malayi	Glutamate receptor 2 precursor	0.0024	0.0212	0.0339
Schistosoma mansoni	hypothetical protein	0.012	0.4032	0.5493
Echinococcus multilocularis	glutamate receptor 2	0.0029	0.0396	0.0503
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0927	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0055	0.146	0.1995
Schistosoma mansoni	hypothetical protein	0.0055	0.146	0.1794
Brugia malayi	hypothetical protein	0.0029	0.0416	0.0665
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0055	0.146	0.2336
Onchocerca volvulus		0.0042	0.0927	0.5
Echinococcus multilocularis	GPCR, family 2	0.0055	0.146	0.1995
Brugia malayi	beta-lactamase	0.0042	0.0927	0.1483
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0927	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.0943	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0024	0.0212	0.0245
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0927	0.1247
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0927	0.1184
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0396	0.0503
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0416	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0927	0.1483
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0416	0.0337
Echinococcus multilocularis	nmda type glutamate receptor	0.0104	0.341	0.473
Schistosoma mansoni	hypothetical protein	0.0043	0.0943	0.1051
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0943	0.1271
Entamoeba histolytica	hypothetical protein	0.0043	0.0943	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0927	0.1184
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0927	1
Schistosoma mansoni	glutamate receptor NMDA	0.0124	0.4204	0.574
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0055	0.146	0.1995
Brugia malayi	beta-lactamase family protein	0.0042	0.0927	0.1483
Toxoplasma gondii	ABC1 family protein	0.0042	0.0927	1
Echinococcus multilocularis	nmda type glutamate receptor	0.01	0.3235	0.4485
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0055	0.146	0.2067
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0396	0.0503
Schistosoma mansoni	hypothetical protein	0.0055	0.146	0.1794
Echinococcus granulosus	glutamate receptor 2	0.0029	0.0396	0.0503
Loa Loa (eye worm)	hypothetical protein	0.012	0.4032	0.6328
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0927	0.5
Echinococcus granulosus	glutamate receptor NMDA	0.0095	0.3051	0.4227
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0927	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0927	0.1184
Trichomonas vaginalis	esterase, putative	0.0042	0.0927	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.0943	0.5
Brugia malayi	Glutamate receptor 1 precursor	0.0024	0.0212	0.0339
Schistosoma mansoni	hypothetical protein	0.0055	0.146	0.1794
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0927	0.1184
Brugia malayi	latrophilin 2 splice variant baaae	0.012	0.4032	0.6453
Echinococcus granulosus	GPCR family 2	0.0055	0.146	0.1995
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0175	0.6249	1
Schistosoma mansoni	hypothetical protein	0.0198	0.7167	1
Schistosoma mansoni	hypothetical protein	0.0198	0.7167	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0175	0.6249	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0416	0.5
Echinococcus granulosus	geminin	0.0198	0.7167	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0927	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0927	0.5
Echinococcus multilocularis	geminin	0.0198	0.7167	1
Loa Loa (eye worm)	hypothetical protein	0.0175	0.6249	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0055	0.146	0.1995
Echinococcus granulosus	nmda type glutamate receptor	0.01	0.3235	0.4485
Entamoeba histolytica	hypothetical protein	0.0043	0.0943	0.5
Schistosoma mansoni	hypothetical protein	0.0055	0.146	0.1794
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0927	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0055	0.146	0.2336
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0927	0.1184
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0927	0.1247
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0175	0.6249	1
Brugia malayi	hypothetical protein	0.0043	0.0943	0.151
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0927	0.1184
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0029	0.0396	0.0503
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0055	0.146	0.1995
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0029	0.0396	0.0503
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0024	0.0212	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0927	0.1184
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0927	0.1027
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0396	0.0503
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0396	0.0503
Mycobacterium ulcerans	lipase LipD	0.0042	0.0927	0.5
Loa Loa (eye worm)	hypothetical protein	0.0055	0.146	0.2067
Brugia malayi	beta-lactamase family protein	0.0042	0.0927	0.1483
Onchocerca volvulus		0.0042	0.0927	0.5
Leishmania major	hypothetical protein, conserved	0.0042	0.0927	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0396	0.0503
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0927	0.5
Echinococcus multilocularis	glutamate receptor NMDA	0.0095	0.3051	0.4227
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0927	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5750 nM	Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method	ChEMBL.	19648014
Inhibition (functional)	= 75 %	Antagonist activity at rat recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current at 3 uM by two electrode voltage clamp method relative to control	ChEMBL.	19648014
Inhibition (functional)	= 91 %	Antagonist activity at rat recombinant NR1/NR2C receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current at 3 uM by two electrode voltage clamp method relative to control	ChEMBL.	19648014
Inhibition (functional)	= 94 %	Antagonist activity at rat recombinant NR1/NR2D receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current at 3 uM by two electrode voltage clamp method relative to control	ChEMBL.	19648014
Inhibition (functional)	= 97 %	Antagonist activity at rat recombinant GluR6 expressed in Xenopus laevis oocytes assessed as inhibition of concanavalin A/glutamate-induced current at 3 uM by two electrode voltage clamp method relative to control	ChEMBL.	19648014
Inhibition (functional)	= 101 %	Antagonist activity at rat recombinant GluR1 expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced current at 3 uM by two electrode voltage clamp method relative to control	ChEMBL.	19648014
Inhibition (functional)	= 104 %	Antagonist activity at rat recombinant NR1/NR2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current at 3 uM by two electrode voltage clamp method relative to control	ChEMBL.	19648014

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: CHEMBL596016

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 1092269