TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.221 | Formula: C18H13Cl2N3O2
H donors: 0 H acceptors: 3 LogP: 3.91 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)N1CC(CC1=O)c1onc(n1)c1cccc(c1)Cl
InChi: 1S/C18H13Cl2N3O2/c19-13-4-6-15(7-5-13)23-10-12(9-16(23)24)18-21-17(22-25-18)11-2-1-3-14(20)8-11/h1-8,12H,9-10H2
InChiKey: VMPDRJKDAILQAL-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
Brugia malayi	Metabotropic glutamate receptor precursor.	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
Schistosoma mansoni	metabotropic glutamate receptor	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
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, putative	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
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	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
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 granulosus	metabotropic glutamate receptor 5	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 japonicum	hypothetical protein	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
Brugia malayi	Delta5 fatty acid desaturase	0.0286	0.1994	0.2528
Trypanosoma brucei	cytochrome b5-dependent oleate desaturase	0.0286	0.1994	0.1994
Trypanosoma cruzi	sphingolipid delta 4 desaturase, putative	0.0286	0.1994	0.1994
Trypanosoma brucei	sphingolipid delta 4 desaturase, putative	0.0286	0.1994	0.1994
Brugia malayi	Fatty acid desaturase family protein	0.0286	0.1994	0.2528
Echinococcus granulosus	Fatty acid desaturase type 1	0.0286	0.1994	1
Trypanosoma cruzi	fatty acid desaturase, putative	0.1081	0.7885	0.7885
Mycobacterium ulcerans	transmembrane alkane 1-monooxygenase AlkB	0.0286	0.1994	1
Trypanosoma brucei	delta-4 fatty acid desaturase	0.0286	0.1994	0.1994
Mycobacterium ulcerans	hypothetical protein	0.0286	0.1994	1
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative	0.1081	0.7885	0.5
Brugia malayi	Fatty acid desaturase family protein	0.0286	0.1994	0.2528
Mycobacterium tuberculosis	Probable conserved membrane protein	0.0286	0.1994	0.5
Leishmania major	delta-4 fatty acid desaturase	0.0286	0.1994	0.1994
Mycobacterium ulcerans	electron transfer protein FdxB	0.0286	0.1994	1
Leishmania major	fatty acid desaturase, putative	0.0286	0.1994	0.1994
Trypanosoma brucei	fatty acid desaturase, putative	0.1366	1	1
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0286	0.1994	0.1994
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.029	0.1214
Loa Loa (eye worm)	fatty acid desaturase	0.0286	0.1994	0.2528
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.0182	0.0654
Leishmania major	delta-6 fatty acid desaturase	0.0286	0.1994	0.1994
Leishmania major	delta-12 fatty acid desaturase	0.0286	0.1994	0.1994
Trypanosoma cruzi	fatty acid desaturase, putative	0.0286	0.1994	0.1994
Leishmania major	fatty-acid desaturase, putative	0.1366	1	1
Echinococcus granulosus	Sphingolipid delta4 desaturase DES1	0.0286	0.1994	1
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3	0.0286	0.1994	1
Echinococcus multilocularis	Fatty acid desaturase, type 1	0.0286	0.1994	1
Brugia malayi	acyl-CoA desaturase	0.1081	0.7885	1
Mycobacterium tuberculosis	Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f	0.0286	0.1994	0.5
Onchocerca volvulus		0.1366	1	1
Trypanosoma cruzi	fatty acid desaturase, putative	0.0286	0.1994	0.1994
Trypanosoma cruzi	fatty acid desaturase, putative	0.1081	0.7885	0.7885
Trypanosoma cruzi	fatty acid desaturase, putative	0.1366	1	1
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.0206	0.0262
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.024	0.0305
Trypanosoma cruzi	cytochrome b5-dependent oleate desaturase	0.0286	0.1994	0.1994
Mycobacterium ulcerans	hypothetical protein	0.0286	0.1994	1
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3	0.0286	0.1994	1
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0286	0.1994	0.5
Toxoplasma gondii	sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein	0.0286	0.1994	0.5
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.0324	0.0786
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0286	0.1994	0.1994
Mycobacterium ulcerans	linoleoyl-CoA desaturase, DesA3_2	0.0286	0.1994	1
Trypanosoma brucei	delta-6 fatty acid desaturase, putative	0.0286	0.1994	0.1994
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0286	0.1994	0.1994
Loa Loa (eye worm)	fatty acid desaturase	0.0286	0.1994	0.2528
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0286	0.1994	0.1994
Loa Loa (eye worm)	FAT-3 protein	0.0286	0.1994	0.2528
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1994	0.2528
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.0324	0.0786
Onchocerca volvulus		0.1366	1	1
Leishmania major	delta-5 fatty acid desaturase	0.0286	0.1994	0.1994
Echinococcus multilocularis	Peptidase M, neutral zinc metallopeptidases, zinc binding site	0.0286	0.1994	1
Trypanosoma cruzi	delta-4 fatty acid desaturase, putative	0.0286	0.1994	0.1994
Loa Loa (eye worm)	acyl-CoA desaturase	0.1081	0.7885	1
Schistosoma mansoni	fatty acid desaturase	0.0286	0.1994	1
Trypanosoma cruzi	delta-4 fatty acid desaturase, putative	0.0286	0.1994	0.1994
Loa Loa (eye worm)	glutamate receptor	0.0019	0.0021	0.0026
Brugia malayi	metabotropic glutamate receptor type 2	0.0024	0.0055	0.0069
Loa Loa (eye worm)	glutamate receptor	0.0049	0.024	0.0305
Leishmania major	fatty acid desaturase, putative	0.0286	0.1994	0.1994
Loa Loa (eye worm)	hypothetical protein	0.006	0.0324	0.0411
Echinococcus multilocularis	Peptidase M, neutral zinc metallopeptidases, zinc binding site	0.0286	0.1994	1
Plasmodium falciparum	stearoyl-CoA desaturase	0.1081	0.7885	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 140 nM	Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method	ChEMBL.	22832311
Emax (binding)	= 67 %	Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method	ChEMBL.	22832311
IC50 (binding)	> 10000 nM	Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method	ChEMBL.	22832311
Inhibition (binding)	= 44 %	Negative allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as inhibition of glutamate-induced calcium flux by FLIPR method	ChEMBL.	22832311

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: CHEMBL2071569

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 992979