TDR Targets

Basic information

Technical information

TDR Targets ID: 270039
Name: 2-[5-methoxy-2-(2-phenylethynyl)phenyl]-N,N-d imethylethanamine
MW: 279.376 | Formula: C19H21NO
H donors: 0 H acceptors: 0 LogP: 4.21 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)CCN(C)C)C#Cc1ccccc1
InChi: 1S/C19H21NO/c1-20(2)14-13-18-15-19(21-3)12-11-17(18)10-9-16-7-5-4-6-8-16/h4-8,11-12,15H,13-14H2,1-3H3
InChiKey: GHJUIXSQTXMNQA-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-[5-methoxy-2-(2-phenylethynyl)phenyl]-N,N-dimethyl-ethanamine
2-[5-methoxy-2-(2-phenylethynyl)phenyl]ethyl-dimethyl-amine

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
Plasmodium falciparum	histone acetyltransferase GCN5	0.0041	0.0035	0.5
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0859	0.1652	0.1652
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0148	0.0246	0.0246
Echinococcus multilocularis	lamin	0.0028	0.001	0.001
Echinococcus granulosus	lamin dm0	0.0028	0.001	0.001
Echinococcus granulosus	para nitrobenzyl esterase	0.0859	0.1652	0.1652
Brugia malayi	hypothetical protein	0.0859	0.1652	0.1652
Schistosoma mansoni	acetylcholinesterase	0.0859	0.1652	0.1652
Echinococcus granulosus	acetylcholinesterase	0.5086	1	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0058	0.0069	0.0069
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0859	0.1652	1
Echinococcus multilocularis	lamin dm0	0.0028	0.001	0.001
Echinococcus multilocularis	geminin	0.0177	0.0303	0.0303
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0859	0.1652	1
Schistosoma mansoni	intermediate filament proteins	0.0028	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0859	0.1652	0.1652
Brugia malayi	Carboxylesterase family protein	0.5086	1	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0859	0.1652	0.1652
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.001	0.001
Echinococcus multilocularis	carboxylesterase 5A	0.5086	1	1
Onchocerca volvulus		0.0859	0.1652	1
Brugia malayi	Cytochrome P450 family protein	0.0051	0.0055	0.0055
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0859	0.1652	1
Schistosoma mansoni	glutamate receptor NMDA	0.0194	0.0339	0.0339
Brugia malayi	intermediate filament protein	0.0028	0.001	0.001
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0859	0.1652	0.1652
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0149	0.0249	0.3398
Echinococcus granulosus	carboxylesterase 5A	0.5086	1	1
Schistosoma mansoni	lipoxygenase	0.0058	0.0069	0.0069
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0152	0.0254	0.0254
Loa Loa (eye worm)	hypothetical protein	0.0859	0.1652	0.1652
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0035	0.0023	0.0023
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0082	0.0117	0.0117
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0035	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0859	0.1652	0.1652
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0064	0.008	0.008
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0035	0.0023	0.0023
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0054	0.0061	0.0358
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0194	0.0339	0.0339
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0859	0.1652	0.1652
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0064	0.008	0.008
Echinococcus granulosus	neuroligin	0.0859	0.1652	0.1652
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.008	0.008
Loa Loa (eye worm)	acetyltransferase	0.0152	0.0254	0.0254
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.008	0.0056
Echinococcus multilocularis	glutamate receptor 2	0.0035	0.0023	0.0023
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0315	0.0576	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0035	0.0023	0.0023
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0064	0.008	0.0056
Schistosoma mansoni	BC026374 protein (S09 family)	0.0859	0.1652	0.1652
Trichomonas vaginalis	spcc417.12 protein, putative	0.0859	0.1652	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0149	0.0249	0.3871
Loa Loa (eye worm)	hypothetical protein	0.0859	0.1652	0.1652
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.008	0.0056
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0045	0.0043	0.0043
Echinococcus multilocularis	nmda type glutamate receptor	0.0082	0.0117	0.0117
Leishmania major	mitochondrial DNA polymerase beta	0.0315	0.0576	1
Onchocerca volvulus		0.0859	0.1652	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.5086	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.001	0.001
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0315	0.0576	1
Giardia lamblia	Histone acetyltransferase GCN5	0.0041	0.0035	0.5
Loa Loa (eye worm)	hypothetical protein	0.5086	1	1
Schistosoma mansoni	hypothetical protein	0.0177	0.0303	0.0303
Loa Loa (eye worm)	hypothetical protein	0.0028	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0859	0.1652	0.1652
Schistosoma mansoni	lamin	0.0028	0.001	0.001
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0859	0.1652	0.1652
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0045	0.0043	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0166	0.0282	0.1333
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0859	0.1652	0.1652
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0149	0.0249	0.3871
Schistosoma mansoni	gliotactin	0.0859	0.1652	0.1652
Loa Loa (eye worm)	carboxylesterase	0.0859	0.1652	0.1652
Onchocerca volvulus		0.0859	0.1652	1
Schistosoma mansoni	glutamate receptor NMDA	0.0035	0.0023	0.0023
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0035	0.0023	0.0023
Echinococcus multilocularis	musashi	0.0028	0.001	0.001
Chlamydia trachomatis	glutamine binding protein	0.0059	0.0071	0.5
Echinococcus granulosus	glutamate receptor 2	0.0035	0.0023	0.0023
Loa Loa (eye worm)	cytochrome P450 family protein	0.0051	0.0055	0.0055
Loa Loa (eye worm)	carboxylesterase	0.0859	0.1652	0.1652
Brugia malayi	Carboxylesterase family protein	0.0859	0.1652	0.1652
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0059	0.0071	0.5
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0059	0.0071	0.5
Echinococcus granulosus	lamin	0.0028	0.001	0.001
Echinococcus granulosus	geminin	0.0177	0.0303	0.0303
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0859	0.1652	1
Loa Loa (eye worm)	carboxylesterase	0.5086	1	1
Loa Loa (eye worm)	hypothetical protein	0.0859	0.1652	0.1652
Echinococcus multilocularis	para nitrobenzyl esterase	0.0859	0.1652	0.1652
Echinococcus granulosus	nmda type glutamate receptor	0.0082	0.0117	0.0117
Echinococcus multilocularis	acetylcholinesterase	0.5086	1	1
Loa Loa (eye worm)	hypothetical protein	0.5086	1	1
Schistosoma mansoni	lamin	0.0028	0.001	0.001
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0035	0.0023	0.0023
Echinococcus multilocularis	neuroligin	0.0859	0.1652	0.1652
Loa Loa (eye worm)	acetylcholinesterase 1	0.5086	1	1
Loa Loa (eye worm)	hypothetical protein	0.0859	0.1652	0.1652
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0152	0.0254	0.0254
Brugia malayi	Carboxylesterase family protein	0.0859	0.1652	0.1652
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0315	0.0576	1
Entamoeba histolytica	acetyltransferase, GNAT family	0.0041	0.0035	0.5
Echinococcus granulosus	intermediate filament protein	0.0028	0.001	0.001
Brugia malayi	Carboxylesterase family protein	0.0859	0.1652	0.1652
Onchocerca volvulus		0.0859	0.1652	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0035	0.0023	0.0023
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0194	0.0339	0.0339
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0859	0.1652	0.1652
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0059	0.0071	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0009	0.0009
Echinococcus multilocularis	acetylcholinesterase	0.5086	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0064	0.008	0.008
Echinococcus granulosus	BC026374 protein S09 family	0.0859	0.1652	0.1652
Mycobacterium ulcerans	carboxylesterase, LipT	0.0859	0.1652	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.001	0.001
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0064	0.008	0.0056
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0035	0.0023	0.0023
Toxoplasma gondii	hypothetical protein	0.0051	0.0055	0.3223
Brugia malayi	acetyltransferase, GNAT family protein	0.0152	0.0254	0.0254
Mycobacterium ulcerans	hypothetical protein	0.0166	0.0282	0.1333
Echinococcus granulosus	acetylcholinesterase	0.5086	1	1
Onchocerca volvulus		0.0859	0.1652	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0058	0.0069	0.0069
Toxoplasma gondii	aldehyde dehydrogenase	0.0064	0.008	1
Schistosoma mansoni	hypothetical protein	0.0177	0.0303	0.0303
Brugia malayi	Carboxylesterase family protein	0.0859	0.1652	0.1652

Activities

Activity type	Activity value	Assay description	Source	Reference
C175 (functional)	= 3 uM	Concentration needed to elicit a 75% increase beyond control in coronary flow in ''Langendorff'', guinea pig heart (in vitro)	ChEMBL.	3346879
Control (functional)	= 90 %	Concentration needed to achieve a 75% increase in coronary blood flow in 'Langendorff', guinea pig heart (in vitro negative inotropic activity)	ChEMBL.	3346879
Max fall in blood pressure (functional)	= 18 mmHg	Ability to lower blood pressure in the spontaneously hypertensive rat (SHR) at 30 mg/kg (p.o.)	ChEMBL.	3346879
P (Ei) (functional)	> 0.05	Concentration needed to achieve a 75% increase in coronary blood flow in 'Langendorff', guinea pig heart (in vitro Negative inotropic potency)	ChEMBL.	3346879

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: CHEMBL554489
PubChem: 14025506

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 270039