TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 266.725 | Formula: C16H11ClN2
H donors: 0 H acceptors: 1 LogP: 4.51 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C#Cc1nc(C)cn2c1ccc2
InChi: 1S/C16H11ClN2/c1-12-11-19-10-2-3-16(19)15(18-12)9-6-13-4-7-14(17)8-5-13/h2-5,7-8,10-11H,1H3
InChiKey: KJAVQPLSJJBPLF-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	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
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
Schistosoma japonicum	hypothetical protein	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
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
Echinococcus multilocularis	metabotropic glutamate receptor 2	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
Echinococcus multilocularis	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
Schistosoma japonicum	ko:K04606 glutamate receptor, metabotropic 3, 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
Leishmania major	hypoxanthine-guanine phosphoribosyltransferase	0.0179	0.0911	1
Schistosoma mansoni	orotidine 5'-phosphate decarboxylase	0.0042	0.0066	0.0723
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0391	0.2221	0.3853
Loa Loa (eye worm)	hypothetical protein	0.0432	0.2475	1
Echinococcus granulosus	adenine phosphoribosyltransferase	0.0042	0.0066	0.0723
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.0167	0.1834
Entamoeba histolytica	hypothetical protein	0.0034	0.0018	0.7467
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0042	0.0066	0.0723
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0041	0.006	0.0664
Leishmania major	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative	0.0042	0.0066	0.0723
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0018	0.0031
Mycobacterium ulcerans	amidophosphoribosyltransferase	0.0042	0.0066	0.0073
Wolbachia endosymbiont of Brugia malayi	amidophosphoribosyltransferase	0.0042	0.0066	0.007
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0058	0.0167	0.1834
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0042	0.0066	0.0723
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0868	0.517	1
Echinococcus granulosus	uridine 5' monophosphate synthase	0.0042	0.0066	0.0723
Loa Loa (eye worm)	adenine phosphoribosyltransferase	0.0042	0.0066	0.0266
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0868	0.517	0.8971
Wolbachia endosymbiont of Brugia malayi	orotate phosphoribosyltransferase	0.0042	0.0066	0.007
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0179	0.0911	1
Trypanosoma brucei	transcription factor BTF3, putative	0.0034	0.0018	0.0198
Mycobacterium ulcerans	lipoprotein LpqF	0.0132	0.0624	0.0695
Echinococcus granulosus	lysine specific demethylase 5A	0.0058	0.0167	0.1834
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0835	0.4962	0.861
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0179	0.0911	1
Trypanosoma cruzi	Adenine phosphoribosyltransferase, putative	0.0042	0.0066	0.0723
Brugia malayi	hypothetical protein	0.0126	0.0588	0.2376
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	0.0018	0.0198
Schistosoma mansoni	Adenine phosphoribosyltransferase	0.0042	0.0066	0.0723
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0964	0.5763	0.5763
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0391	0.2221	0.4295
Mycobacterium ulcerans	bifunctional pyrimidine regulatory protein PyrR/uracil phosphoribosyltransferase	0.0042	0.0066	0.0073
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0024	0.0265
Mycobacterium tuberculosis	Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor	0.0137	0.0653	0.1262
Mycobacterium tuberculosis	Amidophosphoribosyltransferase PurF (glutamine phosphoribosylpyrophosphate amidotransferase) (ATASE) (gpatase)	0.0042	0.0066	0.0127
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0042	0.0066	0.0723
Treponema pallidum	phosphoribosylpyrophosphate synthetase	0.0042	0.0066	0.0066
Plasmodium vivax	orotate phosphoribosyltransferase, putative	0.0042	0.0066	0.0723
Mycobacterium ulcerans	serine/threonine-protein kinase B PknB	0.0165	0.0828	0.0923
Schistosoma mansoni	uracil phosphoribosyltransferase	0.0042	0.0066	0.0723
Loa Loa (eye worm)	hypothetical protein	0.0329	0.1841	0.7441
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0295	0.1629	0.3151
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0179	0.0911	1
Brugia malayi	Adenine phosphoribosyltransferase	0.0042	0.0066	0.0266
Brugia malayi	hypothetical protein	0.0432	0.2475	1
Brugia malayi	hypothetical protein	0.0035	0.0024	0.0097
Loa Loa (eye worm)	glutamate receptor	0.0049	0.011	0.0443
Plasmodium falciparum	hypoxanthine-guanine phosphoribosyltransferase	0.0179	0.0911	1
Loa Loa (eye worm)	runx1	0.0054	0.0142	0.0574
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0414	0.2363	0.4099
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.0081	0.0328
Trypanosoma brucei	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0042	0.0066	0.0723
Treponema pallidum	hypothetical protein	0.0165	0.0828	0.0828
Trichomonas vaginalis	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0179	0.0911	0.1581
Trypanosoma brucei	Adenine phosphoribosyltransferase, putative	0.0042	0.0066	0.0723
Onchocerca volvulus	Adenine phosphoribosyltransferase homolog	0.0042	0.0066	0.0266
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase	0.0179	0.0911	1
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.1485	0.8979	1
Mycobacterium ulcerans	orotate phosphoribosyltransferase	0.0042	0.0066	0.0073
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0179	0.0911	1
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0964	0.5763	0.6418
Brugia malayi	orotate phosphoribosyltransferase family protein	0.0042	0.0066	0.0266
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0018	0.0031
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0042	0.0066	0.0127
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0391	0.2221	0.2473
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.1549	0.9374	1
Mycobacterium leprae	Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho	0.0137	0.0653	0.1132
Entamoeba histolytica	hypothetical protein	0.0035	0.0024	1
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0041	0.006	0.0664
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0018	0.0031
Entamoeba histolytica	hypothetical protein	0.0035	0.0024	1
Treponema pallidum	hypothetical protein	0.0042	0.0066	0.0066
Mycobacterium leprae	PROBABLE OROTATE PHOSPHORIBOSYLTRANSFERASE PYRE (OPRT) (OPRTASE)	0.0042	0.0066	0.0114
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.0179	0.1968
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0066	0.0127
Schistosoma mansoni	transcription factor btf3	0.0034	0.0018	0.0198
Toxoplasma gondii	orotate phosphoribosyltransferase	0.0042	0.0066	0.0723
Trypanosoma brucei	beta lactamase	0.0132	0.0624	0.6853
Mycobacterium tuberculosis	Probable orotate phosphoribosyltransferase PyrE (OPRT) (oprtase)	0.0042	0.0066	0.0127
Plasmodium vivax	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0179	0.0911	1
Brugia malayi	beta-NAC-like protein	0.0034	0.0018	0.0073
Trypanosoma cruzi	transcription factor btf3, putative	0.0034	0.0018	0.0198
Trichomonas vaginalis	ribose-phosphate pyrophosphokinase, putative	0.0042	0.0066	0.0114
Mycobacterium tuberculosis	Adenine phosphoribosyltransferase Apt (APRT) (AMP diphosphorylase) (AMP pyrophosphorylase) (transphosphoribosidase)	0.0042	0.0066	0.0127
Echinococcus multilocularis	transcription factor btf3	0.0034	0.0018	0.0198
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0024	0.0265
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0275	0.1509	0.1681
Onchocerca volvulus		0.0432	0.2475	1
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQF	0.0132	0.0624	0.1083
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.0179	0.1968
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.011	0.0443
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0066	0.0073
Trypanosoma cruzi	Adenine phosphoribosyltransferase, putative	0.0042	0.0066	0.0723
Plasmodium falciparum	orotate phosphoribosyltransferase	0.0042	0.0066	0.0723
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0179	0.0911	1
Schistosoma mansoni	Adenine phosphoribosyltransferase	0.0042	0.0066	0.0723
Plasmodium vivax	basic transcription factor 3b, putative	0.0034	0.0018	0.0198
Onchocerca volvulus		0.0179	0.0911	0.3681
Treponema pallidum	penicillin-binding protein (pbp-1)	0.1549	0.9374	0.9374
Mycobacterium leprae	Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B)	0.0165	0.0828	0.1438
Toxoplasma gondii	NAC domain-containing protein	0.0034	0.0018	0.0198
Loa Loa (eye worm)	hypothetical protein	0.0432	0.2475	1
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0868	0.517	0.5758
Entamoeba histolytica	hypothetical protein	0.0035	0.0024	1
Echinococcus multilocularis	uridine 5' monophosphate synthase	0.0042	0.0066	0.0723
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0275	0.1509	0.2919
Giardia lamblia	Guanine phosphoribosyltransferase	0.0179	0.0911	1
Loa Loa (eye worm)	orotate phosphoribosyltransferase	0.0042	0.0066	0.0266
Plasmodium falciparum	basic transcription factor 3b, putative	0.0034	0.0018	0.0198
Chlamydia trachomatis	transglycolase/transpeptidase	0.1549	0.9374	1
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0179	0.0911	1
Trichomonas vaginalis	Ribose-phosphate pyrophosphokinase, putative	0.0042	0.0066	0.0114
Entamoeba histolytica	transcription factor BTF3, putative	0.0034	0.0018	0.7467
Mycobacterium ulcerans	hypoxanthine-guanine phosphoribosyltransferase Hpt	0.0179	0.0911	0.1015
Entamoeba histolytica	hypothetical protein	0.0035	0.0024	1
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0179	0.0911	1
Echinococcus multilocularis	Protein lozenge	0.0054	0.0142	0.1559
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0179	0.0911	1
Brugia malayi	Phosphoribosyl transferase domain containing protein	0.0179	0.0911	0.3681
Echinococcus multilocularis	adenine phosphoribosyltransferase	0.0042	0.0066	0.0723
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0058	0.0167	0.1834
Trypanosoma cruzi	Adenine phosphoribosyltransferase, putative	0.0042	0.0066	0.0723
Trypanosoma cruzi	Adenine phosphoribosyltransferase, putative	0.0042	0.0066	0.0723
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0066	0.0127
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0179	0.0911	1
Mycobacterium ulcerans	adenine phosphoribosyltransferase	0.0042	0.0066	0.0073
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.0167	0.0675
Chlamydia trachomatis	transglycolase/transpeptidase	0.0804	0.4776	0.5095
Loa Loa (eye worm)	hypothetical protein	0.006	0.0179	0.0725
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.0151	0.1656
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqF	0.0132	0.0624	0.1207
Echinococcus multilocularis	lysine specific demethylase 5A	0.0058	0.0167	0.1834
Mycobacterium leprae	PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE	0.0964	0.5763	1
Schistosoma mansoni	jumonji domain containing protein	0.0058	0.0167	0.1834
Schistosoma mansoni	hypothetical protein	0.0035	0.0024	0.0265
Treponema pallidum	adenine phosphoribosyltransferase	0.0042	0.0066	0.0066
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0024	0.0265
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0835	0.4962	0.9598
Leishmania major	xanthine phosphoribosyltransferase	0.0179	0.0911	1
Leishmania major	basic transcription factor 3a, putative	0.0034	0.0018	0.0198
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0414	0.2363	0.4569
Schistosoma mansoni	lozenge	0.0054	0.0142	0.1559
Echinococcus granulosus	transcription factor btf3	0.0034	0.0018	0.0198
Giardia lamblia	Adenine phosphoribosyltransferase	0.0042	0.0066	0.0723
Toxoplasma gondii	hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT	0.0179	0.0911	1
Brugia malayi	jmjC domain containing protein	0.0058	0.0167	0.0675
Mycobacterium tuberculosis	Probable pyrimidine operon regulatory protein PyrR	0.0042	0.0066	0.0127
Brugia malayi	jmjC domain containing protein	0.0058	0.0167	0.0675
Leishmania major	adenine phosphoribosyltransferase	0.0042	0.0066	0.0723
Trichomonas vaginalis	conserved hypothetical protein	0.0964	0.5763	1
Loa Loa (eye worm)	ICD-1 protein	0.0034	0.0018	0.0073
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0179	0.0911	1
Mycobacterium tuberculosis	Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B)	0.0165	0.0828	0.1602
Mycobacterium leprae	AMIDOPHOSPHORIBOSYLTRANSFERASE PURF (GLUTAMINE PHOSPHORIBOSYLPYROPHOSPHATE AMIDOTRANSFERASE) (ATASE) (GPATASE)	0.0042	0.0066	0.0114
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.006	0.0664
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase	0.0179	0.0911	1
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0179	0.0911	1
Trypanosoma cruzi	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.0042	0.0066	0.0723
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0835	0.4962	0.5527
Trypanosoma brucei	Adenine phosphoribosyltransferase, putative	0.0042	0.0066	0.0723
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0058	0.0167	0.1834

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 6.2	Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR	ChEMBL.	18304814
Log IC50 (functional)	= 6.2	Antagonist activity at human mGluR5 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR	ChEMBL.	18304814

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

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 517381