TDR Targets

Basic information

Technical information

TDR Targets ID: 1458468
Name: (1R)-1,2-bis(4-methoxyphenyl)ethanamine
MW: 257.328 | Formula: C16H19NO2
H donors: 1 H acceptors: 0 LogP: 2.71 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C[C@H](c1ccc(cc1)OC)N
InChi: 1S/C16H19NO2/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10,16H,11,17H2,1-2H3/t16-/m1/s1
InChiKey: HKSKSPMTGBSDOR-MRXNPFEDSA-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

[(1R)-1,2-bis(4-methoxyphenyl)ethyl]amine
NCGC00013334
NSC-26669
NCIStruc1_000610
NCIStruc2_000401
NCI26669

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 1, subfamily A, polypeptide 2	Starlite/ChEMBL	No references
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 19	Starlite/ChEMBL	No references
Homo sapiens	cytochrome P450, family 2, subfamily D, polypeptide 6	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Cytochrome P450 family protein	cytochrome P450, family 1, subfamily A, polypeptide 2	516 aa	470 aa	26.2 %
Brugia malayi	cytochrome P450	cytochrome P450, family 2, subfamily D, polypeptide 6	497 aa	425 aa	32.0 %
Leishmania major	cytochrome p450-like protein	cytochrome P450, family 2, subfamily C, polypeptide 19	490 aa	411 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	glucosylceramidase, putative	0.156	0.4416	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0401	0.104	0.4253
Loa Loa (eye worm)	trehalase	0.0128	0.0243	0.0243
Trichomonas vaginalis	alpha-glucosidase, putative	0.0774	0.2125	0.4742
Trichomonas vaginalis	alpha-glucosidase, putative	0.0774	0.2125	0.4742
Giardia lamblia	Ceramide glucosyltransferase	0.0544	0.1455	1
Loa Loa (eye worm)	hypothetical protein	0.0401	0.104	0.104
Schistosoma mansoni	alpha-glucosidase	0.3135	0.9002	1
Trichomonas vaginalis	beta-glucosidase, putative	0.0131	0.0252	0.0443
Loa Loa (eye worm)	amylo-alpha-1,6-glucosidase	0.0061	0.005	0.005
Trichomonas vaginalis	glucosylceramidase, putative	0.1024	0.2853	0.6413
Echinococcus granulosus	lysosomal alpha glucosidase	0.3477	1	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0114	0.0114
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0744	0.2038	0.4543
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.1199	0.3365	0.4599
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0275	0.0275
Echinococcus granulosus	non lysosomal glucosylceramidase	0.1043	0.2908	0.2833
Schistosoma mansoni	ceramide glucosyltransferase	0.1199	0.3365	0.3665
Leishmania major	alpha glucosidase II subunit, putative	0.0774	0.2125	1
Loa Loa (eye worm)	trehalase	0.0128	0.0243	0.0243
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0401	0.104	0.104
Schistosoma mansoni	alpha glucosidase	0.0774	0.2125	0.2271
Trichomonas vaginalis	alpha-glucosidase, putative	0.0774	0.2125	0.4742
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0401	0.104	0.2252
Echinococcus granulosus	ceramide glucosyltransferase	0.1199	0.3365	0.3295
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0774	0.2125	0.4742
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0126	0.0238	0.041
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0401	0.104	0.4632
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0774	0.2125	0.4742
Trichomonas vaginalis	glucosylceramidase, putative	0.1079	0.3014	0.6781
Trichomonas vaginalis	glucosylceramidase, putative	0.156	0.4416	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0774	0.2125	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0401	0.104	0.2252
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0774	0.2125	0.4742
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0401	0.104	0.2252
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0243	0.0243
Trypanosoma brucei	lysosomal alpha-mannosidase precursor, putative	0.008	0.0104	0.0187
Trichomonas vaginalis	glycoside hydrolases, putative	0.0131	0.0252	0.0443
Echinococcus multilocularis	non lysosomal glucosylceramidase	0.1043	0.2908	0.2833
Trichomonas vaginalis	glucosylceramidase, putative	0.156	0.4416	1
Brugia malayi	hypothetical protein	0.0128	0.0243	0.0243
Brugia malayi	Trehalase family protein	0.0128	0.0243	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0275	0.0275
Echinococcus multilocularis	glycogen debranching enzyme	0.0126	0.0238	0.0135
Trichomonas vaginalis	glucosylceramidase, putative	0.1024	0.2853	0.6413
Loa Loa (eye worm)	hypothetical protein	0.0704	0.1921	0.1921
Schistosoma mansoni	hypothetical protein	0.0162	0.0342	0.0267
Trichomonas vaginalis	alpha-glucosidase, putative	0.0401	0.104	0.2252
Trichomonas vaginalis	glucosylceramidase, putative	0.1024	0.2853	0.6413
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0058	0.0058
Loa Loa (eye worm)	trehalase	0.0128	0.0243	0.0243
Echinococcus granulosus	bile acid beta glucosidase	0.1043	0.2908	0.2833
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.156	0.4416	0.4416
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0243	0.0243
Trichomonas vaginalis	glucosylceramidase, putative	0.156	0.4416	1
Trichomonas vaginalis	glycogen debranching enzyme, putative	0.0126	0.0238	0.041
Trichomonas vaginalis	glucosylceramidase, putative	0.156	0.4416	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0774	0.2125	1
Treponema pallidum	hypothetical protein	0.0044	0	0.5
Schistosoma mansoni	bile acid beta-glucosidase-related	0.1043	0.2908	0.3151
Schistosoma mansoni	hypothetical protein	0.0091	0.0136	0.0035
Loa Loa (eye worm)	ceramide glucosyltransferase	0.1199	0.3365	0.3365
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.3477	1	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0401	0.104	0.2252
Echinococcus multilocularis	lysosomal alpha glucosidase	0.3477	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.156	0.4416	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0774	0.2125	0.4742
Trypanosoma brucei	glycosyl hydrolase-like protein	0.0401	0.104	0.4732
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0243	0.0243
Trichomonas vaginalis	glucosylceramidase, putative	0.1024	0.2853	0.6413
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0744	0.2038	0.954
Trypanosoma cruzi	glycosyl hydrolase-like protein, putative	0.0401	0.104	0.4632
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0238	0.0238
Trypanosoma cruzi	hypothetical protein, conserved	0.0774	0.2125	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0401	0.104	0.2252
Trichomonas vaginalis	glucosylceramidase, putative	0.1079	0.3014	0.6781
Trichomonas vaginalis	glucosylceramidase, putative	0.1024	0.2853	0.6413
Loa Loa (eye worm)	TRE-2 protein	0.0128	0.0243	0.0243
Echinococcus multilocularis	lysosomal alpha glucosidase	0.3477	1	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0243	0.0243
Onchocerca volvulus	Glucosylceramidase homolog	0.1024	0.2853	0.3844
Schistosoma mansoni	alpha-glucosidase	0.3135	0.9002	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0774	0.2125	0.4742
Brugia malayi	Trehalase family protein	0.0128	0.0243	0.0243
Trichomonas vaginalis	glucosylceramidase, putative	0.1024	0.2853	0.6413
Onchocerca volvulus	Uncharacterized family 31 glucosidase KIAA1161 homolog	0.0401	0.104	0.1174
Trichomonas vaginalis	conserved hypothetical protein	0.0128	0.0243	0.0422
Echinococcus multilocularis	bile acid beta glucosidase	0.1043	0.2908	0.2833
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.156	0.4416	0.4416
Brugia malayi	Trehalase family protein	0.0128	0.0243	0.0243
Brugia malayi	Amylo-alpha-1,6-glucosidase family protein	0.0126	0.0238	0.0238
Schistosoma mansoni	beta-galactosidase	0.0139	0.0275	0.0192
Brugia malayi	Ceramide glucosyltransferase	0.1199	0.3365	0.3365
Trypanosoma brucei	glucosidase, putative	0.0774	0.2125	1
Echinococcus multilocularis	ceramide glucosyltransferase	0.1199	0.3365	0.3295
Trichomonas vaginalis	alpha-glucosidase, putative	0.0401	0.104	0.2252
Brugia malayi	Trehalase family protein	0.0128	0.0243	0.0243
Echinococcus granulosus	beta galactosidase	0.0139	0.0275	0.0172
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0774	0.2125	0.2125
Echinococcus granulosus	glycogen debranching enzyme	0.0126	0.0238	0.0135
Echinococcus multilocularis	beta galactosidase	0.0139	0.0275	0.0172
Trichomonas vaginalis	glucosylceramidase, putative	0.1024	0.2853	0.6413
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0774	0.2125	0.2125
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0774	0.2125	0.2042
Trichomonas vaginalis	alpha-glucosidase, putative	0.0401	0.104	0.2252
Onchocerca volvulus		0.2458	0.7032	1
Schistosoma mansoni	bile acid beta-glucosidase-related	0.1043	0.2908	0.3151
Loa Loa (eye worm)	TRE-1 protein	0.0128	0.0243	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0243	0.0243
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0774	0.2125	1
Schistosoma mansoni	ceramide glucosyltransferase	0.1199	0.3365	0.3665
Echinococcus granulosus	neutral alpha glucosidase AB	0.0774	0.2125	0.2042
Trichomonas vaginalis	trehalase, putative	0.0128	0.0243	0.0422

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)		PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 0.630957344 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 3.981071706 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
AC50 (functional)	= 3.981071706 uM	PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active	ChEMBL.	No reference
Potency (ADMET)	= 0.631 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]	ChEMBL.	No reference
Potency (ADMET)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]	ChEMBL.	No reference

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: CHEMBL1612346

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 1458468