TDR Targets

Basic information

Technical information

TDR Targets ID: 431088
Name: 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl- 1-prop-2-enoxyethyl)-1H-quinoline
MW: 425.562 | Formula: C29H31NO2
H donors: 1 H acceptors: 0 LogP: 6.29 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C=CCOC(C1=CC(C)(C)Nc2c1cc(cc2)c1ccccc1OC)Cc1ccccc1
InChi: 1S/C29H31NO2/c1-5-17-32-28(18-21-11-7-6-8-12-21)25-20-29(2,3)30-26-16-15-22(19-24(25)26)23-13-9-10-14-27(23)31-4/h5-16,19-20,28,30H,1,17-18H2,2-4H3
InChiKey: LXTIFZGYEFYLBT-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

4-(1-allyloxy-2-phenyl-ethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
4-(1-allyloxy-2-phenylethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxy-ethyl)-1H-quinoline

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	progesterone receptor	Starlite/ChEMBL	References
Homo sapiens	nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor)	Starlite/ChEMBL	References

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
Onchocerca volvulus		0.0018	0	0.5
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0068	0.2568	0.3918
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.2568	0.0101
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0068	0.2568	0.3918
Echinococcus granulosus	serine/threonine protein kinase	0.0144	0.6554	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0144	0.6554	0.5363
Echinococcus granulosus	Glutaredoxin protein 5	0.013	0.5802	0.8852
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0131	0.5878	0.8968
Entamoeba histolytica	protein kinase 2, putative	0.0131	0.5878	0.4453
Brugia malayi	p70 ribosomal S6 kinase beta	0.0197	0.9324	0.9324
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0068	0.2568	0.2568
Echinococcus multilocularis	rac serine:threonine kinase	0.0144	0.6554	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0068	0.2568	0.3918
Entamoeba histolytica	protein kinase, putative	0.021	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.2568	0.2568
Onchocerca volvulus	Bile acid receptor homolog	0.0018	0	0.5
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0131	0.5878	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0068	0.2568	0.3918
Trichomonas vaginalis	AGC family protein kinase	0.021	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0068	0.2568	0.3918
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0131	0.5878	0.5
Echinococcus granulosus	protein kinase C gamma type	0.0068	0.2568	0.3918
Echinococcus granulosus	serine threonine protein kinase nrc	0.0131	0.5878	0.8968
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0144	0.6554	1
Trichomonas vaginalis	AGC family protein kinase	0.021	1	1
Trichomonas vaginalis	AGC family protein kinase	0.021	1	1
Trichomonas vaginalis	AGC family protein kinase	0.021	1	1
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0068	0.2568	0.3918
Echinococcus granulosus	protein kinase c epsilon type	0.0068	0.2568	0.3918
Toxoplasma gondii	AGC kinase	0.0197	0.9324	0.5
Loa Loa (eye worm)	AGC/AKT protein kinase	0.021	1	1
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.013	0.5802	0.8852
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0068	0.2568	0.2568
Trypanosoma cruzi	Protein kinase B	0.0144	0.6554	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0068	0.2568	0.2568
Trichomonas vaginalis	AGC family protein kinase	0.0081	0.3244	0.1002
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0068	0.2568	0.3918
Giardia lamblia	Kinase, AGC PKA	0.0131	0.5878	0.5
Schistosoma mansoni	atypical protein kinase C	0.0068	0.2568	0.3918
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0068	0.2568	0.3918
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0068	0.2568	0.3918
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0018	0	0.5
Echinococcus multilocularis	protein kinase c epsilon type	0.0068	0.2568	0.3918
Trichomonas vaginalis	AGC family protein kinase	0.021	1	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0068	0.2568	0.3918
Brugia malayi	protein kinase C II.	0.0068	0.2568	0.2568
Echinococcus granulosus	Protein kinase C brain isozyme	0.0068	0.2568	0.3918
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0131	0.5878	0.8968
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0197	0.9324	0.9324
Echinococcus multilocularis	protein kinase c iota type	0.0068	0.2568	0.3918
Onchocerca volvulus	Protein ultraspiracle homolog	0.0018	0	0.5
Echinococcus granulosus	nervana 2	0.013	0.5802	0.8852
Schistosoma mansoni	serine/threonine protein kinase	0.0068	0.2568	0.3918
Schistosoma mansoni	serine/threonine protein kinase	0.0068	0.2568	0.3918
Brugia malayi	Protein kinase domain containing protein	0.0068	0.2568	0.2568
Echinococcus multilocularis	nervana 2	0.013	0.5802	0.8852
Entamoeba histolytica	protein kinase, putative	0.0197	0.9324	0.909
Entamoeba histolytica	protein kinase, putative	0.021	1	1
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0068	0.2568	0.2568
Echinococcus granulosus	protein kinase c iota type	0.0068	0.2568	0.3918
Trichomonas vaginalis	AGC family protein kinase	0.021	1	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0144	0.6554	1
Schistosoma mansoni	serine/threonine protein kinase	0.0068	0.2568	0.3918
Schistosoma mansoni	serine/threonine kinase	0.0068	0.2568	0.3918
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.2568	0.0101
Echinococcus granulosus	nervana 2	0.013	0.5802	0.8852
Schistosoma mansoni	serine/threonine protein kinase	0.0068	0.2568	0.3918
Schistosoma mansoni	serine/threonine-protein kinase	0.0144	0.6554	1
Trichomonas vaginalis	AGC family protein kinase	0.0068	0.2568	0.0101
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.013	0.5802	0.8852
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0068	0.2568	0.2568
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0068	0.2568	0.3918
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0068	0.2568	0.2568
Echinococcus granulosus	NDR protein kinase	0.0068	0.2568	0.3918
Echinococcus multilocularis	serine threonine protein kinase	0.0068	0.2568	0.3918
Echinococcus multilocularis	Glutaredoxin protein 5	0.013	0.5802	0.8852
Echinococcus multilocularis	nervana 2	0.013	0.5802	0.8852
Trypanosoma brucei	rac serine-threonine kinase, putative	0.021	1	0.5
Echinococcus granulosus	serine:threonine protein kinase N2	0.0068	0.2568	0.3918
Schistosoma mansoni	serine/threonine protein kinase	0.0068	0.2568	0.3918
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0068	0.2568	0.3918
Brugia malayi	Hr1 repeat family protein	0.0068	0.2568	0.2568
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0144	0.6554	0.5363
Trichomonas vaginalis	AGC family protein kinase	0.021	1	1
Brugia malayi	Protein kinase domain containing protein	0.0068	0.2568	0.2568

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1200 nM	Displacement of RU486 from human progesterone receptor by fluorescence polarization assay	ChEMBL.	17681466
IC50 (binding)	= 1200 nM	Displacement of RU486 from human progesterone receptor by fluorescence polarization assay	ChEMBL.	17681466
IC50 (binding)	> 2000 nM	Displacement of dexamethasone from human glucocorticoid receptor by fluorescence polarization assay	ChEMBL.	17681466
IC50 (binding)	> 2000 nM	Displacement of dexamethasone from human glucocorticoid receptor by fluorescence polarization assay	ChEMBL.	17681466

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: CHEMBL228715
PubChem: 10048063

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 431088