TDR Targets

Basic information

Technical information

TDR Targets ID: 502376
Name: 2-(butylamino)-7,7-dimethyl-5-oxo-6,8-dihydro quinoline-3-carbonitrile
MW: 271.357 | Formula: C16H21N3O
H donors: 1 H acceptors: 3 LogP: 3.66 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCCCNc1nc2CC(C)(C)CC(=O)c2cc1C#N
InChi: 1S/C16H21N3O/c1-4-5-6-18-15-11(10-17)7-12-13(19-15)8-16(2,3)9-14(12)20/h7H,4-6,8-9H2,1-3H3,(H,18,19)
InChiKey: GCTQHJUXOQHXEE-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

2-(butylamino)-5-keto-7,7-dimethyl-6,8-dihydroquinoline-3-carbonitrile
2-butylamino-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
2-butylamino-5-keto-7,7-dimethyl-6,8-dihydroquinoline-3-carbonitrile

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Metabotropic glutamate receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	metabotropic 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
Loa Loa (eye worm)	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
Brugia malayi	Metabotropic glutamate receptor precursor.	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 granulosus	metabotropic glutamate receptor 2	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	Metabotropic glutamate receptor precursor, putative	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 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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.195	0.195
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0041	0.1711	0.1711
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.195	0.195
Brugia malayi	metabotropic glutamate receptor type 2	0.0024	0.0567	0.1256
Mycobacterium leprae	Probable phosphoglycerate kinase Pgk	0.0083	0.4511	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.1485	0.1366
Echinococcus multilocularis	dna polymerase eta	0.0062	0.3143	0.3143
Echinococcus granulosus	tar DNA binding protein	0.0062	0.3096	0.3096
Loa Loa (eye worm)	RNA binding protein	0.0062	0.3096	0.6862
Schistosoma mansoni	phosphoglycerate kinase	0.0083	0.4511	0.4511
Leishmania major	phosphoglycerate kinase B, cytosolic	0.0083	0.4511	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1485	0.2048
Leishmania major	DNA polymerase eta, putative	0.0062	0.3143	0.6096
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1485	0.2048
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0038	0.1485	0.3292
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.1485	0.2048
Leishmania major	DNA polymerase kappa, putative	0.0038	0.1485	0.1366
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.1711	0.1711
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.3096	0.6862
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.195	0.4323
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.1485	0.1366
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0038	0.1485	0.1485
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.195	0.195
Leishmania major	phosphoglycerate kinase C, glycosomal	0.0083	0.4511	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0062	0.3143	0.6096
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Leishmania major	DNA polymerase eta, putative	0.0036	0.1411	0.1154
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.1485	0.2048
Plasmodium vivax	phosphoglycerate kinase, putative	0.0083	0.4511	0.5
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.2997	0.2997
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3096	0.3096
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.2218	0.4916
Brugia malayi	Phosphoglycerate kinase	0.003	0.1006	0.2231
Brugia malayi	ImpB/MucB/SamB family protein	0.0062	0.3143	0.6967
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.3096	0.6862
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1485	0.2048
Echinococcus granulosus	dna polymerase kappa	0.0038	0.1485	0.1485
Loa Loa (eye worm)	glutamate receptor	0.0019	0.0259	0.0575
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3096	0.3096
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.195	0.195
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0038	0.1485	0.1366
Trypanosoma brucei	phosphoglycerate kinase	0.003	0.1006	0.079
Trypanosoma cruzi	DNA polymerase eta, putative	0.0036	0.1411	0.1154
Echinococcus granulosus	dna polymerase eta	0.0062	0.3143	0.3143
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3096	0.3096
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.1485	0.1366
Echinococcus granulosus	phosphoglycerate kinase 1	0.0083	0.4511	0.4511
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1485	0.2048
Toxoplasma gondii	phosphoglycerate kinase PGKI	0.0083	0.4511	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0038	0.1485	0.1366
Brugia malayi	TAR-binding protein	0.0062	0.3096	0.6862
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0038	0.1485	0.1485
Schistosoma mansoni	metabotropic glutamate receptor	0.0024	0.0567	0.0567
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.195	0.195
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1485	0.2048
Loa Loa (eye worm)	hypothetical protein	0.0062	0.3143	0.6967
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0038	0.1485	0.1485
Treponema pallidum	phosphoglycerate kinase	0.0083	0.4511	0.5
Trypanosoma brucei	unspecified product	0.0038	0.1485	0.2048
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.2218	0.4916
Echinococcus multilocularis	geminin	0.0165	1	1
Brugia malayi	Phosphoglycerate kinase	0.0083	0.4511	1
Brugia malayi	RNA binding protein	0.0062	0.3096	0.6862
Trypanosoma brucei	DNA polymerase IV, putative	0.0038	0.1485	0.2048
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0038	0.1485	0.1485
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0083	0.4511	1
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0041	0.1711	0.1711
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.269	0.269
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.2997	0.2997
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0083	0.4511	1
Mycobacterium tuberculosis	Probable phosphoglycerate kinase Pgk	0.0083	0.4511	1
Loa Loa (eye worm)	glutamate receptor	0.0049	0.2242	0.4969
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1485	0.2048
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0083	0.4511	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1191	0.264
Trypanosoma brucei	phosphoglycerate kinase	0.0083	0.4511	1
Entamoeba histolytica	phosphoglycerate kinase, putative	0.0083	0.4511	1
Echinococcus multilocularis	phosphoglycerate kinase 1	0.0083	0.4511	0.4511
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.2242	0.4969
Schistosoma mansoni	DNA polymerase eta	0.0062	0.3143	0.3143
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2218	0.4916
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.1191	0.264
Brugia malayi	ImpB/MucB/SamB family protein	0.0038	0.1485	0.3292
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.1934	0.4288
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.195	0.195
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Chlamydia trachomatis	phosphoglycerate kinase	0.0083	0.4511	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1485	0.2048
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.195	0.195
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1485	0.2048
Mycobacterium ulcerans	phosphoglycerate kinase	0.0083	0.4511	1
Schistosoma mansoni	hypothetical protein	0.0033	0.1191	0.1191
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3096	0.3096
Wolbachia endosymbiont of Brugia malayi	phosphoglycerate kinase	0.0083	0.4511	0.5
Schistosoma mansoni	phosphoglycerate kinase	0.0083	0.4511	0.4511
Loa Loa (eye worm)	hypothetical protein	0.006	0.2997	0.6643
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.2218	0.4916
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1485	0.2048
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.195	0.4323
Echinococcus multilocularis	dna polymerase kappa	0.0038	0.1485	0.1485
Loa Loa (eye worm)	hypothetical protein	0.0083	0.4511	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0062	0.3143	0.6404
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0083	0.4511	1
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.3096	0.6862
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.3096	0.3096
Giardia lamblia	Phosphoglycerate kinase	0.0083	0.4511	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.3096	0.3096
Toxoplasma gondii	phosphoglycerate kinase PGKII	0.0083	0.4511	1
Trypanosoma brucei	phosphoglycerate kinase, putative	0.003	0.1006	0.079
Trypanosoma brucei	DNA polymerase kappa, putative	0.0038	0.1485	0.2048
Plasmodium falciparum	phosphoglycerate kinase	0.0083	0.4511	0.5
Trypanosoma brucei	phosphoglycerate kinase	0.0083	0.4511	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Displacement of [3H]MPEP from rat mGluR5 upto 10 uM	ChEMBL.	18173231
Activity (binding)	0	Displacement of [3H]MPEP from rat mGluR5 upto 10 uM	ChEMBL.	18173231
IC50 (functional)	= 1.7 uM	Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]-inositol phosphate	ChEMBL.	18173231
IC50 (functional)	= 1.7 uM	Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]-inositol phosphate	ChEMBL.	18173231

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: CHEMBL253143
PubChem: 24777696

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 502376