TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.459 | Formula: C18H24N2O5S
H donors: 4 H acceptors: 4 LogP: 1.41 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O[C@H](COc1ccc(cc1)NS(=O)(=O)C)CNCCc1ccc(cc1)O
InChi: 1S/C18H24N2O5S/c1-26(23,24)20-15-4-8-18(9-5-15)25-13-17(22)12-19-11-10-14-2-6-16(21)7-3-14/h2-9,17,19-22H,10-13H2,1H3/t17-/m0/s1
InChiKey: GFBZFABBBFKBFQ-KRWDZBQOSA-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 subunit zeta 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Drosophila melanogaster	NMDA receptor 2	Glutamate (NMDA) receptor subunit zeta 1	938 aa	878 aa	27.4 %
Drosophila melanogaster	Glutamate receptor IA	Glutamate (NMDA) receptor subunit zeta 1	938 aa	979 aa	23.7 %
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	Glutamate (NMDA) receptor subunit zeta 1	938 aa	822 aa	23.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	DIX domain containing protein	0.0009	0.0146	0.0146
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0039	0.1911	0.7308
Echinococcus multilocularis	glutamate receptor 2	0.0014	0.0427	0.0606
Schistosoma mansoni	regulator of G protein signaling	0.0009	0.0146	0.0245
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0032	0.1499	0.2126
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0014	0.0427	0.0606
Schistosoma mansoni	glutamate receptor NMDA	0.0009	0.0159	0.0266
Schistosoma mansoni	dishevelled	0.0009	0.0146	0.0245
Echinococcus granulosus	Ribosomal protein S1 RNA binding domain	0.0009	0.0159	0.0226
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0146	0.0208
Schistosoma mansoni	glutamate receptor kainate	0.0009	0.0159	0.0266
Echinococcus multilocularis	mitogen activated protein kinase 3	0.005	0.2562	0.3633
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0039	0.1911	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0039	0.1911	0.2711
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.1911	0.7462
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0014	0.0427	0.0606
Echinococcus multilocularis	Ribosomal protein S1, RNA binding domain	0.0009	0.0159	0.0226
Echinococcus multilocularis	glutamate receptor NMDA	0.0095	0.5188	0.7358
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0009	0.0146	0.0208
Echinococcus granulosus	inositol monophosphatase 1	0.0039	0.1911	0.2711
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0009	0.0146	0.0146
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0014	0.0427	0.0606
Echinococcus granulosus	mitogen activated protein kinase	0.005	0.2562	0.3633
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.005	0.2562	1
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0146	0.0146
Trypanosoma brucei	protein kinase, putative	0.005	0.2562	1
Brugia malayi	hypothetical protein	0.0009	0.0146	0.0146
Echinococcus multilocularis	mitogen activated protein kinase	0.005	0.2562	0.3633
Schistosoma mansoni	ATP-binding cassette transporter	0.0009	0.0159	0.0266
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0023	0.0976	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.2562	1
Schistosoma mansoni	dep domain containing protein	0.0009	0.0146	0.0245
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0023	0.0976	0.5
Brugia malayi	Inositol-1	0.0039	0.1911	0.1911
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.2562	0.4284
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.1911	0.7462
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0014	0.0427	0.0606
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0146	0.0208
Schistosoma mansoni	inositol monophosphatase	0.0039	0.1911	0.3197
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0146	0.0146
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0146	0.0146
Onchocerca volvulus		0.0009	0.0146	0.0146
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0009	0.0159	0.0226
Loa Loa (eye worm)	DIX domain-containing protein	0.0009	0.0146	0.0146
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0146	0.0208
Loa Loa (eye worm)	glutamate receptor 2	0.0009	0.0159	0.0159
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0146	0.0208
Schistosoma mansoni	glutamate receptor AMPA	0.0009	0.0159	0.0266
Schistosoma mansoni	z-protein (S1r protein)	0.0009	0.0146	0.0245
Echinococcus multilocularis	glutamate receptor subunit protein glur	0.0009	0.0159	0.0226
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.1911	0.7462
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.005	0.2562	1
Brugia malayi	regulator of G-protein signaling egl-10	0.0009	0.0146	0.0146
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.0009	0.0159	0.0226
Echinococcus granulosus	glutamate receptor subunit protein glur	0.0009	0.0159	0.0226
Loa Loa (eye worm)	inositol-1	0.0039	0.1911	0.1911
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.2562	1
Schistosoma mansoni	hypothetical protein	0.0009	0.0159	0.0266
Chlamydia trachomatis	glutamine binding protein	0.0023	0.0976	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.005	0.2562	1
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.2562	1
Echinococcus multilocularis	glutamate receptor 2	0.0009	0.0159	0.0226
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.2562	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0014	0.0427	0.0606
Brugia malayi	hypothetical protein	0.0009	0.0146	0.0146
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0009	0.0159	0.0226
Echinococcus multilocularis	nmda type glutamate receptor	0.01	0.5456	0.7738
Trichomonas vaginalis	inositol monophosphatase, putative	0.0039	0.1911	0.7462
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0146	0.0208
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0014	0.0427	0.0606
Schistosoma mansoni	glutamate receptor kainate	0.0009	0.0159	0.0266
Giardia lamblia	Kinase, CMGC MAPK	0.005	0.2562	0.5
Schistosoma mansoni	dishevelled	0.0009	0.0146	0.0245
Schistosoma mansoni	glutamate receptor kainate	0.0009	0.0159	0.0266
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0035	0.1673	1
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0146	0.0208
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0009	0.0146	0.0245
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0009	0.0146	0.0146
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0023	0.0976	0.5
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.005	0.2562	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0146	0.0146
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0035	0.1673	0.5
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.0009	0.0159	0.0226
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0146	0.0208
Brugia malayi	Glutamate receptor 2 precursor	0.0009	0.0159	0.0159
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0146	0.0208
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0039	0.1911	0.5
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.005	0.2562	0.2562
Echinococcus granulosus	glutamate receptor 2	0.0014	0.0427	0.0606
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0014	0.0427	0.0606
Schistosoma mansoni	inositol monophosphatase	0.0039	0.1911	0.3197
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0039	0.1911	0.7462
Trichomonas vaginalis	CMGC family protein kinase	0.005	0.2562	1
Brugia malayi	Glutamate receptor 1 precursor	0.0009	0.0159	0.0159
Echinococcus multilocularis	NMDA receptor	0.0009	0.0159	0.0226
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.0009	0.0159	0.0226
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.005	0.2562	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.005	0.2562	1
Echinococcus granulosus	glutamate receptor NMDA	0.0095	0.5188	0.7358
Echinococcus granulosus	nmda type glutamate receptor	0.0127	0.7051	1
Loa Loa (eye worm)	glutamate receptor 1	0.0009	0.0159	0.0159
Echinococcus multilocularis	nmda type glutamate receptor	0.0127	0.7051	1
Schistosoma mansoni	glutamate receptor NMDA	0.0109	0.5979	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0178	1	1
Schistosoma mansoni	glutamate receptor AMPA	0.0009	0.0159	0.0266
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0009	0.0146	0.0208
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0014	0.0427	0.0606
Loa Loa (eye worm)	hypothetical protein	0.0178	1	1
Echinococcus granulosus	nmda type glutamate receptor	0.01	0.5456	0.7738
Brugia malayi	MAP kinase sur-1	0.005	0.2562	0.2562
Echinococcus granulosus	mitogen activated protein kinase 3	0.005	0.2562	0.3633
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0039	0.1911	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.005	0.2562	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0146	0.0146

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.24 uM	Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes assessed as inhibition of glutamate and glycine-induced evoked current by two electrode voltage clamp method	ChEMBL.	18800760

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: CHEMBL522185

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1020681