TDR Targets

Basic information

Technical information

TDR Targets ID: 979880
Name: 3-[2-(4-methoxyphenyl)ethyl]-1-[[3-[[2-(4-met hoxyphenyl)ethylcarbamoylamino]methyl]phenyl] methyl]urea
MW: 490.594 | Formula: C28H34N4O4
H donors: 4 H acceptors: 2 LogP: 3.66 Rotable bonds: 16
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CCNC(=O)NCc1cccc(c1)CNC(=O)NCCc1ccc(cc1)OC
InChi: 1S/C28H34N4O4/c1-35-25-10-6-21(7-11-25)14-16-29-27(33)31-19-23-4-3-5-24(18-23)20-32-28(34)30-17-15-22-8-12-26(36-2)13-9-22/h3-13,18H,14-17,19-20H2,1-2H3,(H2,29,31,33)(H2,30,32,34)
InChiKey: QBJQEOFBOVTUGX-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

3-[2-(4-methoxyphenyl)ethyl]-1-[[3-[[[[2-(4-methoxyphenyl)ethylamino]-oxomethyl]amino]methyl]phenyl]methyl]urea
3-[2-(4-methoxyphenyl)ethyl]-1-[3-[[2-(4-methoxyphenyl)ethylcarbamoylamino]methyl]benzyl]urea
IVK/9315303

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
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0053	0.0541	0.0687
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0053	0.0541	0.1533
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0053	0.0541	0.1533
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0053	0.0541	0.1533
Loa Loa (eye worm)	hypothetical protein	0.003	0.002	0.0026
Echinococcus granulosus	NADP binding domain	0.0155	0.2776	0.7869
Echinococcus granulosus	synaptic vesicular amine transporter	0.019	0.3528	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0053	0.0541	0.0687
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0053	0.0541	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0129	0.2205	0.6249
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0129	0.2205	0.2801
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0053	0.0541	0.1533
Brugia malayi	Pre-SET motif family protein	0.0207	0.3914	0.3914
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0053	0.0541	0.1533
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0053	0.0541	0.1533
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0053	0.0541	0.0541
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.002	0.0058
Onchocerca volvulus		0.0129	0.2205	0.4854
Brugia malayi	Abnormal catecholamine distribution protein 1	0.019	0.3528	0.3528
Echinococcus granulosus	nAChR subunit	0.0053	0.0541	0.1533
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.0541	0.0541
Brugia malayi	Cation transporter family protein	0.0053	0.0541	0.0541
Loa Loa (eye worm)	abnormal catecholamine distribution protein 1	0.019	0.3528	0.4483
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0053	0.0541	0.0541
Schistosoma mansoni	dihydropteridine reductase	0.0155	0.2776	0.7869
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0053	0.0541	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0387	0.787	1
Echinococcus multilocularis	nAChR subunit	0.0053	0.0541	0.1533
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0053	0.0541	0.1533
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Onchocerca volvulus	Putative nachr subunit	0.0053	0.0541	0.1191
Echinococcus granulosus	glycine receptor subunit beta	0.0053	0.0541	0.1533
Echinococcus multilocularis	glycine receptor subunit beta	0.0053	0.0541	0.1533
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0053	0.0541	0.0541
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0053	0.0541	0.1533
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0053	0.0541	0.1533
Plasmodium vivax	SET domain protein, putative	0.003	0.002	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.002	0.0058
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0053	0.0541	0.0541
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.0541	0.0541
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0053	0.0541	0.1533
Schistosoma mansoni	nAChR subunit	0.0053	0.0541	0.1533
Schistosoma mansoni	nAChR subunit	0.0053	0.0541	0.1533
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0387	0.787	0.5
Loa Loa (eye worm)	hypothetical protein	0.0129	0.2205	0.2801
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0053	0.0541	0.0687
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.0541	0.0541
Onchocerca volvulus		0.0129	0.2205	0.4854
Onchocerca volvulus		0.0129	0.2205	0.4854
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Brugia malayi	excitatory GABA receptor EXP-1A	0.0053	0.0541	0.0541
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0207	0.3914	0.4973
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0129	0.2205	0.6249
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.002	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Loa Loa (eye worm)	dihydropteridine reductase-PC	0.0155	0.2776	0.3528
Onchocerca volvulus		0.0236	0.4542	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.0541	0.0541
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0053	0.0541	0.1533
Trichomonas vaginalis	set domain proteins, putative	0.0236	0.4542	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0053	0.0541	0.1533
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0053	0.0541	0.1533
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0053	0.0541	0.0687
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.002	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0198	0.3714	0.4719
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0053	0.0541	0.0541
Brugia malayi	Cation transporter family protein	0.0053	0.0541	0.0541
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0053	0.0541	0.0541
Schistosoma mansoni	nAChR subunit	0.0053	0.0541	0.1533
Loa Loa (eye worm)	hypothetical protein	0.0105	0.1664	0.2114
Loa Loa (eye worm)	ACC-1 protein	0.0053	0.0541	0.0687
Onchocerca volvulus		0.0053	0.0541	0.1191
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0053	0.0541	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Brugia malayi	Cation transporter family protein	0.0129	0.2205	0.2205
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0387	0.787	0.787
Echinococcus multilocularis	synaptic vesicular amine transporter	0.019	0.3528	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.002	0.0058
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.0541	0.0541
Schistosoma mansoni	nAChR subunit	0.0053	0.0541	0.1533
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0053	0.0541	0.0541
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0053	0.0541	0.0541
Brugia malayi	Pre-SET motif family protein	0.003	0.002	0.002
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0053	0.0541	0.0687
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0053	0.0541	0.1533
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0053	0.0541	0.1533
Loa Loa (eye worm)	ACC-1 protein	0.0053	0.0541	0.0687
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0053	0.0541	0.1533
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0053	0.0541	0.1533
Echinococcus multilocularis	glycine receptor subunit beta	0.0053	0.0541	0.1533
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0387	0.787	1
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0053	0.0541	0.1533
Schistosoma mansoni	nAChR subunit	0.0053	0.0541	0.1533
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0053	0.0541	0.1533
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0053	0.0541	0.1533
Toxoplasma gondii	6,7-dihydropteridine reductase	0.0155	0.2776	1
Onchocerca volvulus		0.0053	0.0541	0.1191
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0053	0.0541	0.1533
Leishmania major	C-8 sterol isomerase-like protein	0.0387	0.787	1
Onchocerca volvulus		0.0053	0.0541	0.1191
Onchocerca volvulus		0.003	0.002	0.0045
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0053	0.0541	0.1533
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0053	0.0541	0.1533
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.002	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Schistosoma mansoni	nAChR subunit	0.0053	0.0541	0.1533
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0053	0.0541	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0541	0.0687
Entamoeba histolytica	hypothetical protein	0.0029	0	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0053	0.0541	0.1533
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0053	0.0541	0.1533
Schistosoma mansoni	nAChR subunit	0.0053	0.0541	0.1533
Echinococcus granulosus	glycine receptor subunit beta	0.0053	0.0541	0.1533
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.002	0.0058
Echinococcus multilocularis	NAD(P) binding domain	0.0155	0.2776	0.7869
Schistosoma mansoni	vesicular amine transporter	0.019	0.3528	1
Brugia malayi	dihydropteridine reductase-like	0.0155	0.2776	0.2776
Loa Loa (eye worm)	LGC-31 protein	0.0053	0.0541	0.0687

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 70 uM	Inhibition of Bacillus anthracis NAD synthetase	ChEMBL.	19249205

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: CHEMBL475956

Bibliographic References

No literature references available for this target.

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Detailed information for compound 979880