TDR Targets

Basic information

Technical information

TDR Targets ID: 502363
Name: 2-(benzylamino)-7,7-dimethyl-6,8-dihydroquino lin-5-one
MW: 280.364 | Formula: C18H20N2O
H donors: 1 H acceptors: 2 LogP: 3.63 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CC(C)(C)Cc2c1ccc(n2)NCc1ccccc1
InChi: 1S/C18H20N2O/c1-18(2)10-15-14(16(21)11-18)8-9-17(20-15)19-12-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3,(H,19,20)
InChiKey: QSKNAJBIJDIOQK-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

7,7-dimethyl-2-(phenylmethylamino)-6,8-dihydroquinolin-5-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Metabotropic glutamate receptor 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
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 multilocularis	metabotropic glutamate receptor 5	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
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
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
Echinococcus granulosus	metabotropic glutamate receptor 5	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	mitogen activated protein kinase 4, putative	0.0057	0.1194	1
Toxoplasma gondii	ABC1 family protein	0.0039	0.0699	0.4227
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.158	0.1482
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.006	0.1279	0.1266
Loa Loa (eye worm)	intermediate filament protein	0.003	0.0449	0.0659
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0699	0.1027
Wolbachia endosymbiont of Brugia malayi	thioredoxin reductase	0.0161	0.4066	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0068	0.1498	0.1485
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.158	0.1482
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0699	0.148
Schistosoma mansoni	serine/threonine protein kinase	0.0057	0.1194	0.1093
Brugia malayi	TAR-binding protein	0.0071	0.158	0.2252
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0161	0.4066	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0039	0.0699	0.0907
Echinococcus multilocularis	tar DNA binding protein	0.0071	0.158	0.1567
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0114	0.0099
Schistosoma mansoni	lamin	0.003	0.0449	0.0338
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0699	0.1027
Echinococcus granulosus	mitogen activated protein kinase 3	0.0057	0.1194	0.1181
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0041	0.0746	0.0732
Mycobacterium tuberculosis	Probable thioredoxin reductase TrxB2 (TRXR) (TR)	0.0161	0.4066	0.6126
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0699	0.0592
Mycobacterium ulcerans	lipase LipD	0.0039	0.0699	0.148
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0699	0.0685
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.1498	0.14
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.1498	0.3501
Echinococcus granulosus	intermediate filament protein	0.003	0.0449	0.0434
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0699	0.5415
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0699	0.1027
Schistosoma mansoni	lamin	0.003	0.0449	0.0338
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0699	0.5415
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0068	0.1498	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0699	0.1027
Brugia malayi	Intermediate filament tail domain containing protein	0.003	0.0449	0.0577
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0251	0.6565	1
Chlamydia trachomatis	thioredoxin reductase	0.0161	0.4066	0.5
Echinococcus granulosus	lamin	0.003	0.0449	0.0434
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0699	0.5415
Loa Loa (eye worm)	hypothetical protein	0.006	0.1279	0.1879
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0114	0.5
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0057	0.1194	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0699	0.0685
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.1194	0.2733
Mycobacterium tuberculosis	Probable lipase LipE	0.0039	0.0699	0.0907
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0141	0.3523	0.3514
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0699	0.1027
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0699	1
Trichomonas vaginalis	esterase, putative	0.0039	0.0699	0.148
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.158	0.1482
Onchocerca volvulus		0.0039	0.0699	1
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.1194	0.2733
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0068	0.1498	0.2145
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0699	0.148
Schistosoma mansoni	aldehyde dehydrogenase	0.0068	0.1498	0.14
Onchocerca volvulus		0.0039	0.0699	1
Echinococcus multilocularis	musashi	0.003	0.0449	0.0434
Brugia malayi	MAP kinase sur-1	0.0057	0.1194	0.1681
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0068	0.1498	0.1485
Echinococcus granulosus	metabotropic glutamate receptor 5	0.006	0.1279	0.1266
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0114	0.0099
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.1194	0.2733
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0057	0.1194	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0699	0.1027
Schistosoma mansoni	intermediate filament proteins	0.003	0.0449	0.0338
Brugia malayi	RNA recognition motif domain containing protein	0.0071	0.158	0.2252
Mycobacterium ulcerans	thioredoxin reductase TrxB2	0.0161	0.4066	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0114	0.0168
Schistosoma mansoni	hypothetical protein	0.0056	0.1174	0.1072
Brugia malayi	RNA binding protein	0.0071	0.158	0.2252
Schistosoma mansoni	hypothetical protein	0.0141	0.3523	0.3449
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0699	0.1027
Echinococcus granulosus	tar DNA binding protein	0.0071	0.158	0.1567
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0057	0.1194	0.1181
Mycobacterium leprae	THIOREDOXIN TRXC (TRX) (MPT46)	0.0161	0.4066	1
Brugia malayi	follicle stimulating hormone receptor	0.026	0.6809	1
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0056	0.1152	0.1049
Loa Loa (eye worm)	glutamate receptor	0.0049	0.0966	0.1419
Mycobacterium tuberculosis	Probable hydrolase	0.0039	0.0699	0.0907
Schistosoma mansoni	metabotropic glutamate receptor	0.0024	0.0271	0.0159
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0699	0.0907
Echinococcus granulosus	lamin dm0	0.003	0.0449	0.0434
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0152	0.3838	0.3828
Schistosoma mansoni	thyroid hormone receptor	0.0152	0.3838	0.3766
Mycobacterium tuberculosis	Probable esterase LipL	0.0039	0.0699	0.0907
Loa Loa (eye worm)	glutamate receptor	0.0019	0.0144	0.0211
Trypanosoma brucei	protein kinase, putative	0.0057	0.1194	1
Schistosoma mansoni	hypothetical protein	0.0375	1	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0699	0.148
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0699	0.0947
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.158	0.1482
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0141	0.3523	0.3514
Giardia lamblia	Thioredoxin reductase	0.0161	0.4066	1
Brugia malayi	beta-lactamase family protein	0.0039	0.0699	0.0947
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.1498	0.3501
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.006	0.0088
Echinococcus multilocularis	mitogen activated protein kinase	0.0057	0.1194	0.1181
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0114	0.0081
Schistosoma mansoni	thyroid hormone receptor	0.0152	0.3838	0.3766
Brugia malayi	beta-lactamase	0.0039	0.0699	0.0947
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0057	0.1194	1
Brugia malayi	metabotropic glutamate receptor type 2	0.0024	0.0271	0.0314
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.003	0.0449	0.0659
Giardia lamblia	Kinase, CMGC MAPK	0.0057	0.1194	0.2733
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0699	0.0907
Loa Loa (eye worm)	hypothetical protein	0.003	0.0434	0.0637
Trichomonas vaginalis	dihydrolipoamide dehydrogenase, putative	0.0161	0.4066	1
Treponema pallidum	thioredoxin reductase (trxB)	0.0161	0.4066	1
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0699	0.148
Loa Loa (eye worm)	RNA binding protein	0.0071	0.158	0.232
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0699	0.148
Schistosoma mansoni	hypothetical protein	0.0375	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0699	0.148
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0057	0.1194	1
Echinococcus multilocularis	lamin dm0	0.003	0.0449	0.0434
Echinococcus multilocularis	lamin	0.003	0.0449	0.0434
Echinococcus multilocularis	geminin	0.0375	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0699	0.0592
Mycobacterium tuberculosis	Probable lipase LipD	0.0039	0.0699	0.0907
Onchocerca volvulus		0.0039	0.0699	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0071	0.158	0.232
Schistosoma mansoni	tar DNA-binding protein	0.0071	0.158	0.1482
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0057	0.1194	0.7806
Loa Loa (eye worm)	hypothetical protein	0.003	0.0449	0.0659
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0041	0.0746	0.0732
Toxoplasma gondii	aldehyde dehydrogenase	0.0068	0.1498	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0699	0.148
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0039	0.0699	0.0907
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0161	0.4066	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0699	0.1027
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0057	0.1194	0.1754
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0039	0.0699	0.0907
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.026	0.6809	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0057	0.1194	0.7806
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0161	0.4066	1
Entamoeba histolytica	thioredoxin reductase, putative	0.0161	0.4066	1
Trichomonas vaginalis	CMGC family protein kinase	0.0057	0.1194	0.2733
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0068	0.1498	0.3501
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0699	0.148
Loa Loa (eye worm)	TAR-binding protein	0.0071	0.158	0.232
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0699	0.148
Echinococcus granulosus	mitogen activated protein kinase	0.0057	0.1194	0.1181
Leishmania major	hypothetical protein, conserved	0.0039	0.0699	0.4227
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0699	0.0907
Schistosoma mansoni	metabotropic glutamate receptor	0.0041	0.0746	0.0639
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0044	0.0839	0.1154
Brugia malayi	beta-lactamase family protein	0.0039	0.0699	0.0947
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0057	0.1194	0.7806
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0049	0.0966	0.1343
Trichomonas vaginalis	disulfide oxidoreductase, putative	0.0161	0.4066	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0015	0.0023
Brugia malayi	intermediate filament protein	0.003	0.0449	0.0577

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8.1 uM	Displacement of [3H]MPEP from rat mGluR5	ChEMBL.	18173231
IC50 (binding)	= 8.1 uM	Displacement of [3H]MPEP from rat mGluR5	ChEMBL.	18173231
IC50 (functional)	= 45 uM	Antagonist activity at rat mGluR1 expressed in cerebellar granule cells assessed as accumulation of [3H]-inositol phosphate	ChEMBL.	18173231
IC50 (functional)	= 45 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: CHEMBL252735
PubChem: 24777444

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 502363