TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 347.541 | Formula: C18H25N3S2
H donors: 0 H acceptors: 2 LogP: 4.71 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Cc1nnc(s1)SCCCN1CCC(CC1)Cc1ccccc1
InChi: 1S/C18H25N3S2/c1-15-19-20-18(23-15)22-13-5-10-21-11-8-17(9-12-21)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3
InChiKey: AKHPGLXRXQHYOE-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 2B	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative	Get druggable targets OG5_129290	All targets in OG5_129290
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

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
Schistosoma mansoni	hypothetical protein	0.018	1	1
Brugia malayi	Muscleblind-like protein	0.0159	0.8669	1
Plasmodium falciparum	carbonic anhydrase	0.0058	0.2349	1
Schistosoma mansoni	hypothetical protein	0.018	1	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0559	0.0559
Echinococcus granulosus	glutamate receptor 2	0.0029	0.0559	0.0559
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0058	0.2349	0.2135
Echinococcus multilocularis	muscleblind protein	0.0159	0.8669	0.8669
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0091	0.4431	0.4431
Leishmania major	carbonic anhydrase-like protein	0.0058	0.2349	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0029	0.0559	0.0559
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0058	0.2349	0.2473
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2962	0.2765
Schistosoma mansoni	carbonic anhydrase	0.0058	0.2349	0.2135
Echinococcus multilocularis	carbonic anhydrase II	0.0058	0.2349	0.2349
Echinococcus granulosus	carbonic anhydrase II	0.0058	0.2349	0.2349
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0559	0.0559
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0029	0.0559	0.0559
Schistosoma mansoni	hypothetical protein	0.0058	0.2349	0.2135
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.2962	0.3204
Schistosoma mansoni	carbonic anhydrase-related	0.0058	0.2349	0.2135
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0091	0.4431	0.4431
Loa Loa (eye worm)	RNA binding protein	0.0067	0.2962	0.3204
Brugia malayi	TAR-binding protein	0.0067	0.2962	0.3204
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0058	0.2349	0.2473
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0154	0.8374	0.8374
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0058	0.2349	0.2473
Echinococcus multilocularis	glutamate receptor 2	0.0024	0.0273	0.0273
Echinococcus granulosus	muscleblind protein	0.0159	0.8669	0.8669
Loa Loa (eye worm)	carbonic anhydrase 3	0.0058	0.2349	0.2473
Echinococcus granulosus	tar DNA binding protein	0.0067	0.2962	0.2962
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0058	0.2349	0.2473
Schistosoma mansoni	glutamate receptor NMDA	0.0029	0.0559	0.0295
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.2962	0.3204
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2962	0.2765
Echinococcus multilocularis	geminin	0.018	1	1
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0045	0.1588	0.5
Toxoplasma gondii	hypothetical protein	0.0058	0.2349	1
Echinococcus granulosus	carbonic anhydrase	0.0058	0.2349	0.2349
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2962	0.2765
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.2962	0.2962
Loa Loa (eye worm)	hypothetical protein	0.0159	0.8669	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.8669	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2962	0.2765
Schistosoma mansoni	carbonic anhydrase-related	0.0058	0.2349	0.2135
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1021	0.0892
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.1021	0.0892
Entamoeba histolytica	acetyltransferase, GNAT family	0.0042	0.1352	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0058	0.2349	0.2473
Giardia lamblia	Histone acetyltransferase GCN5	0.0042	0.1352	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.2962	0.3204
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0559	0.0559
Echinococcus granulosus	carbonic anhydrase	0.0058	0.2349	0.2349
Schistosoma mansoni	hypothetical protein	0.0036	0.1021	0.077
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0045	0.1588	0.1588
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0058	0.2349	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.2067	0.2138
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0058	0.2349	0.2473
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2067	0.2138
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2349	0.2473
Brugia malayi	acetyltransferase, GNAT family protein	0.0154	0.8374	0.9649
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0045	0.1588	0.5
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2349	0.2473
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.2067	0.2138
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0045	0.1588	0.5
Schistosoma mansoni	glutamate receptor NMDA	0.0091	0.4431	0.4275
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0058	0.2349	0.5
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0154	0.8374	0.8329
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0058	0.2349	0.2135
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.2067	0.2138
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0559	0.0559
Brugia malayi	RNA binding protein	0.0067	0.2962	0.3204
Echinococcus multilocularis	carbonic anhydrase	0.0058	0.2349	0.2349
Loa Loa (eye worm)	hypothetical protein	0.0058	0.2349	0.2473
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0029	0.0559	0.0559
Echinococcus multilocularis	muscleblind protein 1	0.0159	0.8669	0.8669
Echinococcus multilocularis	carbonic anhydrase	0.0058	0.2349	0.2349
Echinococcus granulosus	carbonic anhydrase	0.0058	0.2349	0.2349
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0058	0.2349	0.2473
Echinococcus multilocularis	carbonic anhydrase	0.0058	0.2349	0.2349
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0029	0.0559	0.0559
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.2962	0.2765
Loa Loa (eye worm)	acetyltransferase	0.0154	0.8374	0.9649
Schistosoma mansoni	carbonic anhydrase-related	0.0058	0.2349	0.2135
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0058	0.2349	0.2473
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0029	0.0559	0.0559
Trypanosoma brucei	carbonic anhydrase-like protein	0.0058	0.2349	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.015	0.8105	0.8105
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0058	0.2349	0.2473

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 6.4 uM	Antagonistic activity against NR1A/2B receptor in frog oocytes	ChEMBL.	10741546
IC50 (functional)	= 6.4 uM	Antagonistic activity against NR1A/2B receptor in frog oocytes	ChEMBL.	10741546
IC50 (functional)	> 100 uM	Antagonistic activity against NR1A/2A receptors in frog oocytes	ChEMBL.	10741546
IC50 (functional)	> 100 uM	Antagonistic activity against NR1A/2C receptor in frog oocytes	ChEMBL.	10741546
IC50 (functional)	> 100 uM	Antagonistic activity against NR1A/2A receptors in frog oocytes	ChEMBL.	10741546
IC50 (functional)	> 100 uM	Antagonistic activity against NR1A/2C receptor in frog oocytes	ChEMBL.	10741546
Ratio IC50 (binding)	= 0.1	Displacement of [3H]ifenprodil from wild type NR1/NR2B receptor expressed in Xenopus oocytes	ChEMBL.	20692832
Ratio IC50 (binding)	= 58	Ratio of compound IC50 to ifenprodil IC50 for wild type NR1/NR2B receptor by radioligand binding assay	ChEMBL.	20692832

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: CHEMBL147201

Bibliographic References

2 literature references were 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 257793