TDR Targets

Basic information

Technical information

TDR Targets ID: 409975
Name: N-[2-(3-methoxyphenyl)-3-phenylpropyl]acetami de
MW: 283.365 | Formula: C18H21NO2
H donors: 1 H acceptors: 1 LogP: 3.22 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)C(Cc1ccccc1)CNC(=O)C
InChi: 1S/C18H21NO2/c1-14(20)19-13-17(11-15-7-4-3-5-8-15)16-9-6-10-18(12-16)21-2/h3-10,12,17H,11,13H2,1-2H3,(H,19,20)
InChiKey: AVPVPCXCBSANDG-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

N-[2-(3-methoxyphenyl)-3-phenyl-propyl]acetamide
N-[2-(3-methoxyphenyl)-3-phenyl-propyl]ethanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	melatonin receptor 1A	Starlite/ChEMBL	References
Homo sapiens	melatonin receptor 1B	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	melatonin receptor 1B	362 aa	329 aa	18.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0215	0.066	0.0655
Brugia malayi	Variant SH3 domain containing protein	0.0013	0.0005	0.0005
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0048	0.0118	0.0113
Treponema pallidum	fructose-bisphosphate aldolase	0.0288	0.0898	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.004	0.0441
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0254	0.0788	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.002	0.0012
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0052	0.0131	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.004	0.0084
Echinococcus granulosus	tyrosine kinase	0.0041	0.0096	0.0091
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0048	0.0118	0.0113
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0048	0.0118	0.0113
Echinococcus granulosus	c src tyrosine kinase	0.0018	0.002	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0005	0.0005
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0052	0.0131	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0024	0.004	0.0441
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.004	0.0507
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0041	0.0096	0.0091
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0048	0.0118	0.0113
Brugia malayi	protein C17H12.11	0.1183	0.3814	0.3815
Loa Loa (eye worm)	TK protein kinase	0.0041	0.0096	0.0096
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.004	0.004
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0254	0.0788	0.0784
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0024	0.004	0.0441
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.0898	0.5
Schistosoma mansoni	tyrosine kinase	0.0048	0.0118	0.0113
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.002	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0048	0.0118	0.0113
Onchocerca volvulus		0.0024	0.004	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.004	0.0143
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0254	0.0788	0.0784
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.002
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0048	0.0118	0.0113
Schistosoma mansoni	tyrosine kinase	0.0208	0.0637	0.0633
Schistosoma mansoni	protein kinase	0.1392	0.4494	0.4492
Echinococcus granulosus	activin receptor type	0.1397	0.4512	0.4509
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0288	0.0898	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.004	0.0143
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0041	0.0096	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.002
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0037	0.0081	0.0076
Echinococcus granulosus	mitogen activated protein kinase 14	0.0254	0.0788	0.0784
Brugia malayi	protein-tyrosine kinase	0.0041	0.0096	0.0096
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0141	0.0418	0.1446
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.002	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0024	0.004	0.004
Schistosoma mansoni	tyrosine kinase	0.0018	0.002	0.0015
Echinococcus granulosus	mitogen activated protein kinase 11	0.0254	0.0788	0.0784
Brugia malayi	Protein kinase domain containing protein	0.1189	0.3832	0.3833
Echinococcus granulosus	TGF-beta receptor type-1	0.3083	1	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0048	0.0118	0.0113
Giardia lamblia	Fructose-bisphosphate aldolase	0.0288	0.0898	0.5
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0254	0.0788	0.0784
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.004	0.0084
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.004	0.0507
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.002	0.0969
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.004	0.0143
Entamoeba histolytica	protein kinase, putative	0.0035	0.0074	0.0815
Loa Loa (eye worm)	TK protein kinase	0.0035	0.0074	0.0073
Loa Loa (eye worm)	hypothetical protein	0.0024	0.004	0.004
Loa Loa (eye worm)	hypothetical protein	0.1183	0.3814	0.3815
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0254	0.0788	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0229	0.0229
Brugia malayi	Variant SH3 domain containing protein	0.0013	0.0005	0.0005
Mycobacterium ulcerans	hypothetical protein	0.0024	0.004	0.0143
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0048	0.0118	0.0113
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.0898	0.5
Brugia malayi	P38 map kinase family protein 2	0.0254	0.0788	0.0789
Echinococcus multilocularis	activin receptor type	0.1397	0.4512	0.4509
Plasmodium falciparum	tyrosine kinase-like protein, putative	0.0052	0.0131	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.004	0.0143
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0018	0.002	0.0015
Schistosoma mansoni	protein kinase	0.3083	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0048	0.0118	0.0113
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0041	0.0096	0.0091
Brugia malayi	Tyrosine-protein kinase abl-1	0.0096	0.0273	0.0273
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0013	0.0005	0.0005
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0041	0.0096	0.0091
Loa Loa (eye worm)	SRC-1	0.0048	0.0118	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0024	0.004	0.004
Brugia malayi	Sex muscle abnormal protein 5	0.0013	0.0005	0.0005
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.0898	0.5
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0037	0.0081	0.0076
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.0898	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.004	0.0507
Brugia malayi	hypothetical protein	0.1183	0.3814	0.3815
Brugia malayi	SRC-1	0.0048	0.0118	0.0117
Echinococcus multilocularis	serine:threonine protein kinase receptor R3	0.1393	0.4496	0.4494
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0048	0.0118	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.002
Brugia malayi	Tyrosine-protein kinase abl-1	0.0125	0.0369	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.002
Schistosoma mansoni	tyrosine kinase	0.0048	0.0118	0.0113
Loa Loa (eye worm)	TKL/STKR/TYPE1 protein kinase	0.1189	0.3832	0.3833
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.0898	0.5
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0018	0.002	0.0015
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.0898	0.5
Echinococcus multilocularis	TGF beta receptor type 1	0.3083	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.0898	0.5
Echinococcus multilocularis	c src tyrosine kinase	0.0018	0.002	0.0015
Schistosoma mansoni	tyrosine kinase	0.0018	0.002	0.0015
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.004	0.0143
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0096	0.0273	0.0268
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0035	0.0074	0.0069
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0254	0.0788	0.0789
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0141	0.0418	0.1497
Mycobacterium ulcerans	haloalkane dehalogenase	0.087	0.2795	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0215	0.066	0.0655
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0048	0.0118	0.0113
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0048	0.0118	0.0113
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0048	0.0118	0.0113
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.004	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.002
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0254	0.0788	0.0784
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.004	0.004
Echinococcus granulosus	tyrosine protein kinase Blk	0.0041	0.0096	0.0091
Loa Loa (eye worm)	TKL/STKR/TYPE2 protein kinase	0.1189	0.3832	0.3833
Brugia malayi	AMP-binding enzyme family protein	0.0024	0.004	0.004
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0048	0.0118	0.0113
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0288	0.0898	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.004	0.0143
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0054	0.0135	0.0131
Mycobacterium tuberculosis	Possible haloalkane dehalogenase DhaA (1-chlorohexane halidohydrolase)	0.087	0.2795	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0215	0.066	0.066
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0254	0.0788	1
Loa Loa (eye worm)	TKL/STKR/TYPE1 protein kinase	0.3082	0.9998	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0048	0.0118	0.0113
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0288	0.0898	1
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0254	0.0788	1
Brugia malayi	bone morphogenetic protein type 1 receptor	0.3082	0.9998	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0048	0.0118	0.0113
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0013	0.0005	0.0005
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0141	0.0418	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0018	0.002	0.0015
Echinococcus granulosus	tyrosine protein kinase HCK	0.0035	0.0074	0.0069

Activities

Activity type	Activity value	Assay description	Source	Reference
Intrinsic activity (functional)	= -0.23	Intrinsic activity at human MT1 receptor expressed in NIH3T3 cells assessed as stimulation of [35S]GTPgammaS binding relative to MLT	ChEMBL.	17149869
Intrinsic activity (functional)	= -0.18	Intrinsic activity at human MT2 receptor expressed in NIH3T3 cells assessed as stimulation of [35S]GTPgammaS binding relative to MLT	ChEMBL.	17149869
Intrinsic activity (functional)	= -0.23	Intrinsic activity at human MT1 receptor expressed in NIH3T3 cells assessed as stimulation of [35S]GTPgammaS binding relative to MLT	ChEMBL.	17149869
Intrinsic activity (functional)	= -0.18	Intrinsic activity at human MT2 receptor expressed in NIH3T3 cells assessed as stimulation of [35S]GTPgammaS binding relative to MLT	ChEMBL.	17149869
Ki (binding)	= -6.69	Displacement of 2-[125I]melatonin from human MT2 receptor expressed in NIH3T3 cells	ChEMBL.	17149869
Ki (binding)	= -6.16	Displacement of 2-[125I]melatonin from human MT1 receptor expressed in NIH3T3 cells	ChEMBL.	17149869
Log Ki (binding)	= 6.16	Displacement of 2-[125I]melatonin from human MT1 receptor expressed in NIH3T3 cells	ChEMBL.	17149869
Log Ki (binding)	= 6.69	Displacement of 2-[125I]melatonin from human MT2 receptor expressed in NIH3T3 cells	ChEMBL.	17149869

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: CHEMBL219127
PubChem: 16094591

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 409975