TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.318 | Formula: C18H18Cl2N2O4S
H donors: 1 H acceptors: 3 LogP: 4.36 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C1Nc2cc(Cl)cc(c2S(=O)(=O)N1Cc1cccc(c1)C)Cl
InChi: 1S/C18H18Cl2N2O4S/c1-3-26-18(23)17-21-15-9-13(19)8-14(20)16(15)27(24,25)22(17)10-12-6-4-5-11(2)7-12/h4-9,17,21H,3,10H2,1-2H3
InChiKey: WGUUXNKDQWKRFB-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	No 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
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0463	0.0886	0.0552
Brugia malayi	ecdysteroid receptor	0.0463	0.0886	0.0552
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0463	0.0886	0.0552
Loa Loa (eye worm)	hypothetical protein	0.0463	0.0886	0.0552
Trichomonas vaginalis	STE family protein kinase	0.0901	0.1786	0.5
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0219	0.0383	0.0574
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0245	0.0437	0.0608
Schistosoma mansoni	thyroid hormone receptor	0.0463	0.0886	0.0739
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0463	0.0886	0.0552
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.3529	0.7187	1
Loa Loa (eye worm)	STE/STE7/MEK1 protein kinase	0.0901	0.1786	0.1539
Brugia malayi	hypothetical protein	0.0245	0.0437	0.0059
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0463	0.0886	0.1326
Echinococcus multilocularis	tumor protein p63	0.0198	0.0342	0.0511
Loa Loa (eye worm)	hypothetical protein	0.0245	0.0437	0.0059
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0245	0.0437	0.0079
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0463	0.0886	0.1233
Brugia malayi	Nuclear hormone receptor-like 1	0.0463	0.0886	0.0552
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0463	0.0886	0.0552
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0463	0.0886	0.0739
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0463	0.0886	0.0552
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0245	0.0437	0.0059
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0245	0.0437	0.0654
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0463	0.0886	0.0552
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0463	0.0886	0.0739
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0463	0.0886	0.0552
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0463	0.0886	0.0739
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0463	0.0886	0.1233
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0463	0.0886	0.1326
Brugia malayi	nuclear hormone receptor	0.0463	0.0886	0.0552
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.4653	0.9497	1
Schistosoma mansoni	thyroid hormone receptor	0.0463	0.0886	0.0739
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0219	0.0383	0.0574
Loa Loa (eye worm)	hypothetical protein	0.0245	0.0437	0.0059
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0219	0.0383	0.0574
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0463	0.0886	0.1326
Loa Loa (eye worm)	hypothetical protein	0.0463	0.0886	0.0552
Onchocerca volvulus		0.0463	0.0886	0.0523
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0219	0.0383	0.0534
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0463	0.0886	0.0552
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0463	0.0886	0.0552
Brugia malayi	Nuclear hormone receptor-like 1	0.0245	0.0437	0.0059
Echinococcus granulosus	tumor protein p63	0.0198	0.0342	0.0475
Loa Loa (eye worm)	hypothetical protein	0.0245	0.0437	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0463	0.0886	0.0552
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0463	0.0886	0.1233
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0219	0.0383	0.0534
Echinococcus multilocularis	FTZ F1 alpha	0.0463	0.0886	0.1326
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0219	0.0383	0.0534
Loa Loa (eye worm)	steroid hormone receptor	0.0463	0.0886	0.0552
Loa Loa (eye worm)	hypothetical protein	0.0245	0.0437	0.0059
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0463	0.0886	0.1233
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0463	0.0886	0.0552
Trypanosoma cruzi	mitogen-activated protein kinase kinase 5	0.0901	0.1786	0.5
Echinococcus granulosus	dual specificity mitogen activated protein	0.0901	0.1786	0.2486
Loa Loa (eye worm)	hypothetical protein	0.0245	0.0437	0.0059
Brugia malayi	steroid hormone receptor	0.0463	0.0886	0.0552
Echinococcus multilocularis	nuclear receptor nhr 48	0.0219	0.0383	0.0574
Brugia malayi	nuclear receptor RXR	0.0245	0.0437	0.0059
Brugia malayi	Nuclear hormone receptor-like 1	0.0245	0.0437	0.0059
Onchocerca volvulus	Bile acid receptor homolog	0.0463	0.0886	0.0523
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.3284	0.6684	1
Echinococcus granulosus	FTZ F1 alpha	0.0463	0.0886	0.1233
Brugia malayi	hypothetical protein	0.0245	0.0437	0.0059
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0463	0.0886	0.0552
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0463	0.0886	0.0739
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0463	0.0886	0.0739
Onchocerca volvulus	Protein ultraspiracle homolog	0.0463	0.0886	0.0523
Brugia malayi	nuclear hormone receptor	0.4653	0.9497	1
Brugia malayi	Steroid receptor seven-up type 2	0.0463	0.0886	0.0552
Trichomonas vaginalis	STE family protein kinase	0.0901	0.1786	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0463	0.0886	0.1233
Brugia malayi	Dual specificity mitogen-activated protein kinase kinase mek-2	0.0901	0.1786	0.1539
Loa Loa (eye worm)	hypothetical protein	0.0463	0.0886	0.0552
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0219	0.0383	0.0534
Trichomonas vaginalis	STE family protein kinase	0.0901	0.1786	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0463	0.0886	0.1233
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0463	0.0886	0.1326
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0463	0.0886	0.0739
Loa Loa (eye worm)	hypothetical protein	0.0463	0.0886	0.0552
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0463	0.0886	0.0552
Loa Loa (eye worm)	hypothetical protein	0.4435	0.9048	0.9507
Schistosoma mansoni	protein kinase	0.0901	0.1786	0.2062
Brugia malayi	photoreceptor-specific nuclear receptor	0.0463	0.0886	0.0552
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0463	0.0886	0.0552
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0463	0.0886	0.0552
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0463	0.0886	0.1326
Schistosoma mansoni	nuclear hormone receptor	0.0463	0.0886	0.0739
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0245	0.0437	0.0079
Echinococcus granulosus	nuclear receptor nhr 48	0.0219	0.0383	0.0534
Schistosoma mansoni	RAR-like nuclear receptor	0.0463	0.0886	0.0739
Echinococcus multilocularis	dual specificity mitogen activated protein	0.0901	0.1786	0.2673
Leishmania major	mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860	0.0901	0.1786	0.5
Schistosoma mansoni	coup transcription factor	0.0463	0.0886	0.0739
Loa Loa (eye worm)	hypothetical protein	0.0463	0.0886	0.0552
Echinococcus granulosus	thyroid hormone receptor alpha	0.0219	0.0383	0.0534
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0463	0.0886	0.1326
Loa Loa (eye worm)	hypothetical protein	0.0463	0.0886	0.0552
Echinococcus granulosus	ecdysone induced protein 78C	0.0463	0.0886	0.1233
Brugia malayi	nuclear receptor NHR-88	0.0463	0.0886	0.0552
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0463	0.0886	0.0739
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0463	0.0886	0.0552
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0463	0.0886	0.0552
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0463	0.0886	0.0552
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0463	0.0886	0.0552
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0463	0.0886	0.0552
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0463	0.0886	0.0552
Echinococcus multilocularis	ecdysone induced protein 78C	0.0463	0.0886	0.1326
Loa Loa (eye worm)	hypothetical protein	0.0463	0.0886	0.0552
Trypanosoma brucei	mitogen-activated protein kinase kinase 5	0.0901	0.1786	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0463	0.0886	0.1326
Giardia lamblia	Kinase, STE STE20	0.0901	0.1786	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.3529	0.7187	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0219	0.0383	0.0574

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 14 nM	Binding affinity at the glycine binding site of the N-methyl-D-aspartate glutamate receptor in rat cortical membranes using [3H]-dichlorokynurenate ([3H]-DCKA) as radioligand	ChEMBL.	No reference
IC50 (binding)	= 14 nM	Binding affinity at the glycine binding site of the N-methyl-D-aspartate glutamate receptor in rat cortical membranes using [3H]-dichlorokynurenate ([3H]-DCKA) as radioligand	ChEMBL.	No reference

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

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 154147