TDR Targets

Basic information

Technical information

TDR Targets ID: 606876
Name: 1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1 -yl)ethanone
MW: 307.429 | Formula: C21H25NO
H donors: 0 H acceptors: 1 LogP: 4.65 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc2c(c1)C(C)(CC(N2C(=O)C)(C)C)c1ccccc1
InChi: 1S/C21H25NO/c1-15-11-12-19-18(13-15)21(5,17-9-7-6-8-10-17)14-20(3,4)22(19)16(2)23/h6-13H,14H2,1-5H3
InChiKey: UHWQFJIDBCYRIB-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

Oprea1_834494
STOCK1S-07511
AG-690/33088001
Oprea1_873509

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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 multilocularis	Glutamate receptor, ionotropic kainate 2	0.00361388	0.0317352	0.142838
Echinococcus granulosus	metabotropic glutamate receptor 2	0.00361388	0.0317352	0.142838
Echinococcus granulosus	tyrosine protein kinase Fyn	0.00854622	0.0938603	0.42246
Plasmodium vivax	calcium-dependent protein kinase 1, putative	0.0156025	0.182737	0.5
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0156023	0.182735	0.822477
Schistosoma mansoni	adapter molecule crk	0.00168762	0.0074732	0.0074732
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.00361388	0.0317352	0.142838
Schistosoma mansoni	tyrosine kinase	0.00385376	0.0347566	0.0347566
Echinococcus granulosus	tyrosine protein kinase Blk	0.00771302	0.0833657	0.375224
Schistosoma mansoni	protein kinase	0.0156023	0.182735	0.182735
Brugia malayi	protein-tyrosine kinase	0.00771302	0.0833657	0.375224
Echinococcus granulosus	receptor type guanylyl cyclase	0.00385376	0.0347566	0.156438
Loa Loa (eye worm)	hypothetical protein	0.00168762	0.0074732	0.0336364
Onchocerca volvulus		0.00114645	0.000656808	0.0101374
Loa Loa (eye worm)	TK protein kinase	0.00771302	0.0833657	0.375224
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase ID	0.0156023	0.182735	0.822477
Onchocerca volvulus	Poor gastrulation protein homolog	0.00623824	0.0647903	1
Loa Loa (eye worm)	SRC-1	0.00854622	0.0938603	0.42246
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.00361388	0.0317352	0.142838
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.00854622	0.0938603	0.42246
Echinococcus multilocularis	calcium dependent protein kinase	0.0152892	0.178791	0.804729
Plasmodium falciparum	calcium-dependent protein kinase 2	0.0156025	0.182737	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00854622	0.0938603	0.42246
Schistosoma mansoni	tyrosine kinase	0.00854622	0.0938603	0.0938603
Echinococcus granulosus	tyrosine kinase	0.00771302	0.0833657	0.375224
Loa Loa (eye worm)	RGC/RGC protein kinase	0.00385376	0.0347566	0.156438
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.00771302	0.0833657	0.375224
Plasmodium falciparum	calcium-dependent protein kinase 5	0.0156025	0.182737	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.00361388	0.0317352	0.142838
Schistosoma mansoni	tyrosine kinase	0.00385376	0.0347566	0.0347566
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.00985212	0.110309	0.496492
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.00623824	0.0647903	0.291617
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00771302	0.0833657	0.375224
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0156023	0.182735	0.822477
Echinococcus granulosus	nmda type glutamate receptor	0.00361388	0.0317352	0.142838
Trichomonas vaginalis	CAMK family protein kinase	0.0156023	0.182735	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.00747313	0.0803443	0.361625
Leishmania major	protein kinase, putative	0.0156023	0.182735	1
Brugia malayi	Sex muscle abnormal protein 5	0.00168762	0.0074732	0.0336364
Brugia malayi	Metabotropic glutamate receptor precursor.	0.00985212	0.110309	0.496492
Echinococcus multilocularis	tyrosine protein kinase Abl	0.00192751	0.0104946	0.0472356
Toxoplasma gondii	calcium-dependent protein kinase CDPK2A	0.0156025	0.182737	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.00361388	0.0317352	0.142838
Loa Loa (eye worm)	hypothetical protein	0.0187337	0.222176	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.00854622	0.0938603	0.42246
Echinococcus multilocularis	c src tyrosine kinase	0.00192751	0.0104946	0.0472356
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.00854622	0.0938603	0.42246
Brugia malayi	Cam kinase protein 1	0.0156023	0.182735	0.822477
Schistosoma mansoni	tyrosine kinase	0.00192751	0.0104946	0.0104946
Brugia malayi	metabotropic glutamate receptor type 2	0.0187337	0.222176	1
Entamoeba histolytica	protein kinase, putative	0.0156023	0.182735	1
Echinococcus granulosus	GPCR family 3 C terminal	0.00623824	0.0647903	0.291617
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0156023	0.182735	0.822477
Loa Loa (eye worm)	hypothetical protein	0.00361388	0.0317352	0.142838
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0068586	0.072604	0.326786
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.00192751	0.0104946	0.0104946
Trypanosoma brucei	calcium/calmodulin-dependent protein kinase, putative	0.0156023	0.182735	0.5
Schistosoma mansoni	nck2/grb4	0.00168762	0.0074732	0.0074732
Loa Loa (eye worm)	RGC/RGC protein kinase	0.00385376	0.0347566	0.156438
Entamoeba histolytica	protein kinase, putative	0.0068586	0.072604	0.397319
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.00854622	0.0938603	0.42246
Echinococcus granulosus	tyrosine protein kinase HCK	0.0068586	0.072604	0.326786
Schistosoma mansoni	protein kinase	0.0156023	0.182735	0.182735
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0156023	0.182735	0.822477
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.00854622	0.0938603	0.42246
Loa Loa (eye worm)	hypothetical protein	0.00361388	0.0317352	0.142838
Loa Loa (eye worm)	hypothetical protein	0.00361388	0.0317352	0.142838
Loa Loa (eye worm)	hypothetical protein	0.00623824	0.0647903	0.291617
Brugia malayi	Variant SH3 domain containing protein	0.00168762	0.0074732	0.0336364
Echinococcus granulosus	NCK adaptor protein	0.00168762	0.0074732	0.0336364
Schistosoma mansoni	growth factor receptor-bound protein	0.00168762	0.0074732	0.0074732
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0156023	0.182735	0.822477
Plasmodium vivax	calcium-dependent protein kinase, putative	0.0156025	0.182737	0.5
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0156023	0.182735	0.822477
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.00854622	0.0938603	0.42246
Brugia malayi	Tyrosine-protein kinase abl-1	0.00192751	0.0104946	0.0472356
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0187337	0.222176	1
Echinococcus granulosus	calcium dependent protein kinase	0.0152892	0.178791	0.804729
Echinococcus granulosus	c src tyrosine kinase	0.00192751	0.0104946	0.0472356
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.00361388	0.0317352	0.142838
Loa Loa (eye worm)	RGC/RGC protein kinase	0.00385376	0.0347566	0.156438
Loa Loa (eye worm)	glutamate receptor	0.00985212	0.110309	0.496492
Echinococcus granulosus	growth factor receptor bound protein 2	0.00168762	0.0074732	0.0336364
Schistosoma mansoni	protein kinase	0.00385376	0.0347566	0.0347566
Echinococcus granulosus	tyrosine protein kinase Src64B	0.00854622	0.0938603	0.42246
Schistosoma mansoni	metabotropic glutamate receptor	0.080488	1	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.00192751	0.0104946	0.0472356
Echinococcus multilocularis	GPCR, family 3, C terminal	0.00623824	0.0647903	0.291617
Schistosoma mansoni	growth factor receptor-bound protein	0.00168762	0.0074732	0.0074732
Loa Loa (eye worm)	hypothetical protein	0.0156023	0.182735	0.822477
Entamoeba histolytica	protein kinase, putative	0.00116765	0.000923944	0.00505621
Plasmodium vivax	calcium-dependent protein kinase 4, putative	0.0156025	0.182737	0.5
Echinococcus granulosus	tyrosine protein kinase Lyn	0.00885946	0.0978057	0.440217
Brugia malayi	hypothetical protein	0.00361388	0.0317352	0.142838
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0151198	0.176657	0.176657
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0187337	0.222176	1
Echinococcus multilocularis	receptor type guanylyl cyclase	0.00385376	0.0347566	0.156438
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.00623824	0.0647903	0.291617
Onchocerca volvulus		0.00385376	0.0347566	0.536449
Brugia malayi	SRC-1	0.00854622	0.0938603	0.42246
Entamoeba histolytica	hypothetical protein	0.00361388	0.0317352	0.173668
Echinococcus multilocularis	glutamate receptor 2	0.00361388	0.0317352	0.142838
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.00361388	0.0317352	0.142838
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.00168762	0.0074732	0.0074732
Trypanosoma cruzi	extracellular receptor, putative	0.00361388	0.0317352	0.5
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.00854622	0.0938603	0.42246
Loa Loa (eye worm)	hypothetical protein	0.00361388	0.0317352	0.142838
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.00168762	0.0074732	0.0336364
Loa Loa (eye worm)	hypothetical protein	0.00361388	0.0317352	0.142838
Schistosoma mansoni	glutamate receptor NMDA	0.00361388	0.0317352	0.0317352
Schistosoma mansoni	metabotropic glutamate receptor	0.00361388	0.0317352	0.0317352
Echinococcus granulosus	glutamate receptor 2	0.00361388	0.0317352	0.142838
Echinococcus granulosus	tyrosine protein kinase Src42A	0.00854622	0.0938603	0.42246
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.00361388	0.0317352	0.142838
Loa Loa (eye worm)	hypothetical protein	0.00361388	0.0317352	0.142838
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.00192751	0.0104946	0.0472356
Echinococcus granulosus	tyrosine protein kinase Fyn	0.00854622	0.0938603	0.42246
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.0156023	0.182735	0.822477
Loa Loa (eye worm)	hypothetical protein	0.00385376	0.0347566	0.156438
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00854622	0.0938603	0.42246
Loa Loa (eye worm)	CAMK/CAMK2 protein kinase	0.0156023	0.182735	0.822477
Loa Loa (eye worm)	TK protein kinase	0.0068586	0.072604	0.326786
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.00747313	0.0803443	0.361625
Brugia malayi	Receptor family ligand binding region containing protein	0.00985212	0.110309	0.496492
Echinococcus multilocularis	tyrosine protein kinase Srms	0.00771302	0.0833657	0.375224
Plasmodium falciparum	calcium-dependent protein kinase 1	0.0156025	0.182737	0.5
Schistosoma mansoni	tyrosine kinase	0.00192751	0.0104946	0.0104946
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type 1	0.0156023	0.182735	0.822477
Entamoeba histolytica	protein kinase, putative	0.0156023	0.182735	1
Loa Loa (eye worm)	glutamate receptor	0.0151198	0.176657	0.795124
Onchocerca volvulus		0.00361388	0.0317352	0.489815
Echinococcus granulosus	tyrosine kinase	0.00385376	0.0347566	0.156438
Brugia malayi	Variant SH3 domain containing protein	0.00168762	0.0074732	0.0336364
Echinococcus granulosus	tyrosine protein kinase Fyn	0.00854622	0.0938603	0.42246
Schistosoma mansoni	tyrosine kinase	0.00854622	0.0938603	0.0938603
Loa Loa (eye worm)	hypothetical protein	0.00985212	0.110309	0.496492
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.00361388	0.0317352	0.142838
Toxoplasma gondii	calcium-dependent protein kinase CDPK2B	0.0156025	0.182737	0.5
Plasmodium vivax	calcium-dependent protein kinase 3, putative	0.0156025	0.182737	0.5
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0156023	0.182735	0.822477
Brugia malayi	Guanylyl cyclase protein 23	0.00385376	0.0347566	0.156438
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.00168762	0.0074732	0.0336364
Echinococcus multilocularis	nmda type glutamate receptor	0.00361388	0.0317352	0.142838
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00854622	0.0938603	0.42246
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.00385376	0.0347566	0.536449
Schistosoma mansoni	protein kinase	0.0156023	0.182735	0.182735
Plasmodium falciparum	calcium-dependent protein kinase 4	0.0156025	0.182737	0.5
Echinococcus granulosus	atrial natriuretic peptide receptor	0.00361388	0.0317352	0.142838
Echinococcus multilocularis	growth factor receptor bound protein 2	0.00168762	0.0074732	0.0336364
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.00854622	0.0938603	0.42246
Schistosoma mansoni	serine/threonine protein kinase	0.0156023	0.182735	0.182735
Plasmodium falciparum	calcium-dependent protein kinase 3	0.0156025	0.182737	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.00361388	0.0317352	0.142838
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.00985212	0.110309	0.496492
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.00361388	0.0317352	0.142838
Toxoplasma gondii	calcium-dependent protein kinase CDPK3	0.0156025	0.182737	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.00361388	0.0317352	0.142838
Echinococcus multilocularis	glutamate receptor 2	0.00361388	0.0317352	0.142838
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.00623824	0.0647903	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.00771302	0.0833657	0.375224
Brugia malayi	Receptor family ligand binding region containing protein	0.00385376	0.0347566	0.156438
Schistosoma mansoni	hypothetical protein	0.00623824	0.0647903	0.0647903
Echinococcus multilocularis	NCK adaptor protein	0.00168762	0.0074732	0.0336364
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.00116765	0.000923944	0.00505621
Echinococcus granulosus	glutamate receptor 2	0.00361388	0.0317352	0.142838
Echinococcus multilocularis	tyrosine kinase	0.00385376	0.0347566	0.156438

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	= 45.37 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	= 45.37 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 0.674 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.674 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 0.776 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.776 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IC50 (functional)	= 1.247 uM	NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration	ChEMBL.	22096101
IFI promiscuity index	= 0	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference
Schizont size (functional)	= 105.42 um	NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration	ChEMBL.	22096101

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783
Plasmodium yoelii	ChEMBL23	22096101

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: CHEMBL582483
Search by Novartis-GNF Malaria Box

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 606876