TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 453.988 | Formula: C23H24ClN5OS
H donors: 2 H acceptors: 4 LogP: 5.24 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H]1C[C@H]1C(=O)Nc1snc(c1c1cccc(n1)C(C)C)c1ccc2c(c1)c[nH]n2.Cl
InChi: 1S/C23H23N5OS.ClH/c1-12(2)17-5-4-6-19(25-17)20-21(14-7-8-18-15(10-14)11-24-27-18)28-30-23(20)26-22(29)16-9-13(16)3;/h4-8,10-13,16H,9H2,1-3H3,(H,24,27)(H,26,29);1H/t13-,16-;/m1./s1
InChiKey: XHZNXPLHHYKADY-OALZAMAHSA-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
Homo sapiens	glutamate receptor, metabotropic 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	metabotropic glutamate receptor 5	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	hypothetical protein	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
Loa Loa (eye worm)	hypothetical protein	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
Echinococcus multilocularis	metabotropic glutamate receptor 2	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 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
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

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
Trypanosoma brucei	wee1-like protein kinase	0.0162	0.2047	0.5
Brugia malayi	hypothetical protein	0.0173	0.2311	0.2178
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0366	0.724	0.7192
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0173	0.2311	0.2311
Loa Loa (eye worm)	hypothetical protein	0.0366	0.724	0.7124
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2311	0.1987
Loa Loa (eye worm)	hypothetical protein	0.0366	0.724	0.7124
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0366	0.724	0.7192
Brugia malayi	nuclear hormone receptor family member odr-7	0.0173	0.2311	0.2178
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0193	0.2839	0.2839
Loa Loa (eye worm)	hypothetical protein	0.0366	0.724	0.7124
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0173	0.2311	0.3192
Schistosoma mansoni	nuclear receptor	0.0173	0.2311	0.2311
Brugia malayi	nuclear hormone receptor	0.0366	0.724	0.7192
Loa Loa (eye worm)	hypothetical protein	0.0193	0.2839	0.2537
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2311	0.1987
Loa Loa (eye worm)	hypothetical protein	0.0366	0.724	0.7124
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2311	0.1987
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0366	0.724	0.7192
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0366	0.724	0.7192
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2311	0.1987
Echinococcus granulosus	ecdysone induced protein 78C	0.0366	0.724	1
Schistosoma mansoni	thyroid hormone receptor	0.0366	0.724	0.724
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.012	0.0981	0.1356
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2311	0.1987
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2311	0.1987
Echinococcus granulosus	FTZ F1 alpha	0.0366	0.724	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0366	0.724	0.7192
Echinococcus granulosus	metabotropic glutamate receptor 5	0.012	0.0981	0.1356
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0366	0.724	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0366	0.724	0.7192
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0366	0.724	1
Brugia malayi	hypothetical protein	0.0193	0.2839	0.2715
Loa Loa (eye worm)	hypothetical protein	0.0193	0.2839	0.2537
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0366	0.724	0.724
Schistosoma mansoni	thyroid hormone receptor	0.0366	0.724	0.724
Brugia malayi	ecdysteroid receptor	0.0366	0.724	0.7192
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0366	0.724	0.7124
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0366	0.724	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0173	0.2311	0.2311
Onchocerca volvulus		0.0366	0.724	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0366	0.724	0.7124
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0366	0.724	0.7192
Brugia malayi	nuclear receptor NHR-88	0.0173	0.2311	0.2178
Loa Loa (eye worm)	hypothetical protein	0.0366	0.724	0.7124
Loa Loa (eye worm)	steroid hormone receptor	0.0366	0.724	0.7124
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0366	0.724	0.7192
Onchocerca volvulus	Bile acid receptor homolog	0.0366	0.724	1
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2311	0.1987
Loa Loa (eye worm)	DR-78	0.0173	0.2311	0.1987
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0366	0.724	0.724
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0366	0.724	0.7124
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0366	0.724	0.7192
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0173	0.2311	0.3192
Loa Loa (eye worm)	hypothetical protein	0.0366	0.724	0.7124
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0173	0.2311	0.1987
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0366	0.724	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0193	0.2839	0.2537
Loa Loa (eye worm)	hypothetical protein	0.0193	0.2839	0.2537
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0173	0.2311	0.3192
Loa Loa (eye worm)	hypothetical protein	0.0366	0.724	0.7124
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0162	0.2047	0.5
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0173	0.2311	0.2178
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0366	0.724	0.724
Brugia malayi	hypothetical protein	0.0173	0.2311	0.2178
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0366	0.724	0.7192
Brugia malayi	orphan nuclear receptor NR2E1	0.0173	0.2311	0.2178
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2311	0.1987
Schistosoma mansoni	nuclear hormone receptor	0.0173	0.2311	0.2311
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0173	0.2311	0.1987
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0366	0.724	1
Brugia malayi	nuclear receptor NHR-67	0.0173	0.2311	0.2178
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0366	0.724	1
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2311	0.1987
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0366	0.724	0.7124
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0162	0.2047	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0193	0.2839	0.2715
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0173	0.2311	0.3192
Loa Loa (eye worm)	hypothetical protein	0.0193	0.2839	0.2537
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0366	0.724	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0366	0.724	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0173	0.2311	0.3192
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0366	0.724	0.7124
Schistosoma mansoni	retinoic acid receptor RXR	0.0366	0.724	0.724
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0173	0.2311	0.2178
Brugia malayi	Steroid receptor seven-up type 2	0.0366	0.724	0.7192
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0366	0.724	0.7192
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0193	0.2839	0.2839
Echinococcus multilocularis	FTZ F1 alpha	0.0366	0.724	1
Brugia malayi	ecdysone receptor	0.0173	0.2311	0.2178
Brugia malayi	nuclear hormone receptor	0.0173	0.2311	0.2178
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0173	0.2311	0.3192
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0366	0.724	0.7192
Brugia malayi	tailless protein	0.0173	0.2311	0.2178
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0366	0.724	1
Schistosoma mansoni	nuclear hormone receptor	0.0173	0.2311	0.2311
Echinococcus multilocularis	ecdysone induced protein 78C	0.0366	0.724	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0366	0.724	1
Schistosoma mansoni	coup transcription factor	0.0366	0.724	0.724
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0366	0.724	0.724
Brugia malayi	steroid hormone receptor	0.0366	0.724	0.7192
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0098	0.0405	0.0239
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2311	0.1987
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0366	0.724	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0193	0.2839	0.2715
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0366	0.724	0.724
Schistosoma mansoni	nuclear receptor nhr-48	0.0173	0.2311	0.2311
Loa Loa (eye worm)	hypothetical protein	0.0193	0.2839	0.2537
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0193	0.2839	0.3921
Brugia malayi	Nuclear hormone receptor E75	0.0173	0.2311	0.2178
Brugia malayi	nuclear receptor NHR-88	0.0366	0.724	0.7192
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0474	1	1
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2311	0.1987
Echinococcus multilocularis	nuclear receptor nhr 48	0.0173	0.2311	0.3192
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0193	0.2839	0.3921
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0162	0.2047	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0366	0.724	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0366	0.724	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0173	0.2311	0.3192
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0162	0.2047	0.5
Loa Loa (eye worm)	nuclear hormone receptor	0.0173	0.2311	0.1987
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2311	0.1987
Loa Loa (eye worm)	hypothetical protein	0.012	0.0981	0.0601
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0366	0.724	0.7192
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0366	0.724	0.7124
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0111	0.0747	0.0747
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0366	0.724	0.724
Brugia malayi	Nuclear hormone receptor E75	0.0173	0.2311	0.2178
Loa Loa (eye worm)	hypothetical protein	0.0366	0.724	0.7124
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0366	0.724	0.7124
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0366	0.724	1
Brugia malayi	nuclear receptor RXR	0.0193	0.2839	0.2715
Schistosoma mansoni	nuclear hormone receptor	0.0366	0.724	0.724
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0366	0.724	0.724
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0173	0.2311	0.3192
Onchocerca volvulus	Protein ultraspiracle homolog	0.0366	0.724	1
Brugia malayi	hypothetical protein	0.0193	0.2839	0.2715
Echinococcus granulosus	thyroid hormone receptor alpha	0.0173	0.2311	0.3192
Brugia malayi	photoreceptor-specific nuclear receptor	0.0366	0.724	0.7192
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0162	0.2047	0.5
Schistosoma mansoni	nuclear receptor	0.0173	0.2311	0.2311
Schistosoma mansoni	RAR-like nuclear receptor	0.0366	0.724	0.724
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0173	0.2311	0.3192
Brugia malayi	nuclear receptor RXR	0.0173	0.2311	0.2178
Schistosoma mansoni	serine/threonine protein kinase	0.0474	1	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0173	0.2311	0.3192
Schistosoma mansoni	zinc finger protein	0.0173	0.2311	0.2311
Brugia malayi	conserved hypotetical protein	0.0173	0.2311	0.2178
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0366	0.724	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0366	0.724	0.7192
Loa Loa (eye worm)	hypothetical protein	0.0173	0.2311	0.1987

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 45 nM	Negative allosteric modulation of human recombinant mGlu5 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay	ChEMBL.	23374867
IC50 (binding)	= 4570 nM	Negative allosteric modulation of human recombinant mGlu1 receptor expressed in Syrian hamster AV12 cells assessed as receptor-mediated changes in intracellular calcium concentration by FLIPR assay	ChEMBL.	23374867

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: CHEMBL2334987

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 1732672