TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 389.856 | Formula: C18H16ClN3O3S
H donors: 0 H acceptors: 4 LogP: 3.5 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)S(=O)(=O)N1CC(C1)c1onc(n1)c1cccc(c1)C
InChi: 1S/C18H16ClN3O3S/c1-12-3-2-4-13(9-12)17-20-18(25-21-17)14-10-22(11-14)26(23,24)16-7-5-15(19)6-8-16/h2-9,14H,10-11H2,1H3
InChiKey: YHEICCZGDJGUTG-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, metabotropic 5	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus granulosus	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Loa Loa (eye worm)	glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus multilocularis	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma japonicum	Metabotropic glutamate receptor precursor, putative	Get druggable targets OG5_127095	All targets in OG5_127095
Brugia malayi	Metabotropic glutamate receptor precursor.	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus multilocularis	metabotropic glutamate receptor 2	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	Get druggable targets OG5_127095	All targets in OG5_127095
Echinococcus granulosus	metabotropic glutamate receptor 5	Get druggable targets OG5_127095	All targets in OG5_127095
Schistosoma mansoni	metabotropic glutamate receptor	Get druggable targets OG5_127095	All targets in OG5_127095
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	Get druggable targets OG5_127095	All targets in OG5_127095

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
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0154	0.7355	1
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.1143	0.0824
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0154	0.7355	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.003	0.0348	0.043
Schistosoma mansoni	hypothetical protein	0.0063	0.223	0.2756
Loa Loa (eye worm)	hypothetical protein	0.0133	0.6153	0.6014
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0041	0.0954	0.0865
Schistosoma mansoni	voltage-gated potassium channel	0.003	0.0348	0.043
Echinococcus multilocularis	voltage gated potassium channel	0.0044	0.1144	0.1136
Brugia malayi	latrophilin 2 splice variant baaae	0.0137	0.6404	0.6274
Schistosoma mansoni	hypothetical protein	0.0063	0.223	0.2756
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0489	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.2044	0.242
Schistosoma mansoni	hypothetical protein	0.0063	0.223	0.2756
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.5806	0.7174
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1144	0.0825
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0143	0.6727	1
Brugia malayi	Probable ClpP-like protease	0.0154	0.7355	0.7259
Brugia malayi	Isocitrate dehydrogenase	0.0033	0.0489	0.0146
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0489	0.0201
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0041	0.0954	0.0865
Loa Loa (eye worm)	RNA binding protein	0.0127	0.5806	0.5655
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.5575	0.5415
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0489	0.0201
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0033	0.0489	0.0605
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0154	0.7355	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0201	1	1
Schistosoma mansoni	hypothetical protein	0.0137	0.6404	0.7913
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.1404	0.1094
Brugia malayi	RNA recognition motif domain containing protein	0.0127	0.5806	0.5655
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0063	0.223	0.2686
Echinococcus multilocularis	tar DNA binding protein	0.0127	0.5806	0.7789
Schistosoma mansoni	voltage-gated potassium channel	0.0167	0.8093	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0143	0.6727	1
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.2044	0.242
Loa Loa (eye worm)	TAR-binding protein	0.0127	0.5806	0.5655
Schistosoma mansoni	voltage-gated potassium channel	0.0167	0.8093	1
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.003	0.0348	0.043
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.5806	0.7174
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0154	0.7355	0.5
Brugia malayi	isocitrate dehydrogenase	0.0033	0.0489	0.0146
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0101	0.435	0.5712
Echinococcus granulosus	GPCR family 2	0.0063	0.223	0.2686
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0154	0.7355	0.5
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.1783	0.2204
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0101	0.435	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0044	0.1144	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0063	0.223	0.195
Echinococcus multilocularis	isocitrate dehydrogenase	0.0033	0.0489	0.0201
Echinococcus granulosus	voltage gated potassium channel	0.0044	0.1144	0.1136
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0044	0.1144	0.0825
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0063	0.223	0.2686
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0033	0.0489	0.5
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0154	0.7355	1
Brugia malayi	Latrophilin receptor protein 2	0.0063	0.223	0.195
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0063	0.223	0.195
Loa Loa (eye worm)	hypothetical protein	0.0201	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0153	0.7297	0.9918
Brugia malayi	RNA binding protein	0.0127	0.5806	0.5655
Schistosoma mansoni	voltage-gated potassium channel	0.0044	0.1144	0.1414
Schistosoma mansoni	voltage-gated potassium channel	0.0044	0.1144	0.1414
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0489	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0063	0.223	0.2686
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0101	0.435	0.4744
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0063	0.223	0.195
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0033	0.0489	0.0146
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.5806	0.7174
Echinococcus granulosus	tar DNA binding protein	0.0127	0.5806	0.7789
Loa Loa (eye worm)	hypothetical protein	0.0154	0.7355	0.7259
Loa Loa (eye worm)	hypothetical protein	0.0137	0.6404	0.6274
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.5806	0.7174
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0053	0.1639	0.1674
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0033	0.0489	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0127	0.5806	0.5655
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0154	0.7355	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0101	0.435	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0154	0.7355	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.5575	0.5415
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0053	0.1639	0.1674
Brugia malayi	MH2 domain containing protein	0.0123	0.5575	0.5415
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0033	0.0489	0.0201
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0154	0.7355	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0154	0.7355	0.9088
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0153	0.7297	0.72
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0201	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0153	0.7297	0.9918
Echinococcus multilocularis	GPCR, family 2	0.0063	0.223	0.2686
Echinococcus granulosus	peptidase Clp S14 family	0.0101	0.435	0.5712
Loa Loa (eye worm)	hypothetical protein	0.006	0.2044	0.1757
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0033	0.0489	0.0201
Toxoplasma gondii	hypothetical protein	0.0053	0.1639	0.1674
Brugia malayi	TAR-binding protein	0.0127	0.5806	0.5655
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0154	0.7355	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0154	0.7355	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0063	0.223	0.2686
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0033	0.0489	0.5
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.0954	0.1179
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0154	0.7355	0.5
Schistosoma mansoni	hypothetical protein	0.0063	0.223	0.2756
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0033	0.0489	0.0201
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0153	0.7297	0.72
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.5806	0.7174
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.003	0.0348	0.043
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0044	0.1144	0.1136
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0154	0.7355	0.5
Loa Loa (eye worm)	glutamate receptor	0.0049	0.1404	0.1094
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.003	0.0348	0.043
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.003	0.0348	0.043

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	> 10000 nM	Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay	ChEMBL.	22975301
Emax (binding)	= 3 %	Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay	ChEMBL.	22975301
IC50 (binding)	= 1100 nM	Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay	ChEMBL.	22975301
Inhibition (binding)	= 75 %	Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay	ChEMBL.	22975301

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: CHEMBL2151481

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 1721652