TDR Targets

Basic information

Technical information

TDR Targets ID: 17997
Name: 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-me thyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino] -3-phenylpropanoic acid
MW: 465.502 | Formula: C24H27N5O5
H donors: 3 H acceptors: 5 LogP: 0.91 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCN1C(=O)N(C(=O)C1(C)c1ccc(cc1)C(=N)N)CC(=O)NC(c1ccccc1)CC(=O)O
InChi: 1S/C24H27N5O5/c1-3-29-23(34)28(22(33)24(29,2)17-11-9-16(10-12-17)21(25)26)14-19(30)27-18(13-20(31)32)15-7-5-4-6-8-15/h4-12,18H,3,13-14H2,1-2H3,(H3,25,26)(H,27,30)(H,31,32)
InChiKey: ZOGXUAUDJURMAM-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-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxo-imidazolidin-1-yl]acetyl]amino]-3-phenyl-propanoic acid
3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxo-1-imidazolidinyl]-1-oxoethyl]amino]-3-phenylpropanoic acid
3-[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxo-imidazolidin-1-yl]ethanoylamino]-3-phenyl-propanoic acid
3-[[2-[4-(4-amidinophenyl)-3-ethyl-2,5-diketo-4-methyl-imidazolidin-1-yl]acetyl]amino]-3-phenyl-propionic acid

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
Brugia malayi	hypothetical protein	0.0017	0.0008	0.0027
Loa Loa (eye worm)	G-protein coupled receptor	0.0029	0.016	0.0529
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0185	0.0613
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Schistosoma mansoni	sodium/chloride dependent transporter	0.0058	0.0548	0.1358
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Schistosoma mansoni	lamin	0.0031	0.0185	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0035	0.024	0.0795
Mycobacterium tuberculosis	Conserved protein	0.0035	0.024	0.0216
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Brugia malayi	hypothetical protein	0.0029	0.016	0.0529
Brugia malayi	beta-lactamase family protein	0.0035	0.024	0.0795
Chlamydia trachomatis	glutamine binding protein	0.0031	0.0186	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.024	0.3699
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Brugia malayi	intermediate filament protein	0.0031	0.0185	0.0613
Loa Loa (eye worm)	hypothetical protein	0.003	0.0178	0.0589
Toxoplasma gondii	ABC1 family protein	0.0035	0.024	0.3699
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.024	1
Brugia malayi	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Echinococcus granulosus	lamin dm0	0.0031	0.0185	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Brugia malayi	GnHR receptor homolog	0.0029	0.016	0.0529
Entamoeba histolytica	hypothetical protein	0.0041	0.0318	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0035	0.024	0.0795
Mycobacterium ulcerans	beta-lactamase	0.0035	0.024	1
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0.0428	1
Brugia malayi	RE15519p	0.0029	0.016	0.0529
Schistosoma mansoni	amine GPCR	0.0214	0.2576	0.8453
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.024	0.0101
Brugia malayi	Dopamine receptor	0.0029	0.016	0.0529
Brugia malayi	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Brugia malayi	G protein-coupled receptor	0.0029	0.016	0.0529
Echinococcus multilocularis	mitogen activated protein kinase	0.0049	0.0428	0.0273
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0185	0.0089
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0318	0.0199
Brugia malayi	neuropeptide F receptor	0.0029	0.016	0.0529
Brugia malayi	follicle stimulating hormone receptor	0.0029	0.016	0.0529
Entamoeba histolytica	hypothetical protein	0.0041	0.0318	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.013	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.024	1
Schistosoma mansoni	lamin	0.0031	0.0185	0.0089
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.024	0.0082
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.024	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0185	0.0613
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.024	0.0216
Brugia malayi	G-protein coupled receptor	0.0029	0.016	0.0529
Onchocerca volvulus		0.0035	0.024	0.0281
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0049	0.0428	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0043	0.0342	0.0185
Brugia malayi	G-protein coupled receptor	0.0029	0.016	0.0529
Echinococcus granulosus	lamin	0.0031	0.0185	0.0032
Mycobacterium tuberculosis	Conserved protein	0.0035	0.024	0.0216
Mycobacterium ulcerans	lipase LipD	0.0035	0.024	1
Treponema pallidum	sodium- and chloride- dependent transporter	0.0058	0.0548	1
Brugia malayi	putative neuropeptide receptor	0.0029	0.016	0.0529
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0029	0.016	0.0529
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.024	0.0216
Onchocerca volvulus		0.0035	0.024	0.0281
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0029	0.016	0.0529
Brugia malayi	beta-lactamase	0.0035	0.024	0.0795
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0029	0.016	0.0529
Schistosoma mansoni	serine/threonine protein kinase	0.0049	0.0428	0.094
Onchocerca volvulus		0.0031	0.0185	0.0089
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0058	0.0548	0.1815
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.024	0.0216
Loa Loa (eye worm)	neuropeptide F receptor	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0248	0.3019	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0029	0.016	0.0529
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.024	0.0216
Brugia malayi	hypothetical protein	0.0029	0.016	0.0529
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0029	0.016	0.0529
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0185	0.0613
Echinococcus granulosus	vesicular acetylcholine transporter	0.0248	0.3019	0.3599
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0035	0.024	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Brugia malayi	hypothetical protein	0.0026	0.013	0.0429
Onchocerca volvulus		0.0058	0.0548	0.1358
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0049	0.0428	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0043	0.0342	0.0185
Onchocerca volvulus		0.0031	0.0185	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0035	0.024	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0035	0.024	0.0795
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0248	0.3019	1
Echinococcus granulosus	tm gpcr rhodopsin	0.0638	0.8104	1
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0049	0.0428	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.024	0.0281
Echinococcus multilocularis	lamin	0.0031	0.0185	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Trypanosoma brucei	protein kinase, putative	0.0049	0.0428	1
Loa Loa (eye worm)	serotonin transporter b	0.0058	0.0548	0.1815
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0029	0.016	0.0529
Brugia malayi	hypothetical protein	0.0041	0.0318	0.1054
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0049	0.0428	1
Echinococcus granulosus	nmda type glutamate receptor	0.0043	0.0342	0.023
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0049	0.0428	1
Mycobacterium ulcerans	hypothetical protein	0.0035	0.024	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0548	0.1815
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0049	0.0428	1
Brugia malayi	neuropeptide F receptor	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.024	0.5
Echinococcus granulosus	mitogen activated protein kinase 3	0.0049	0.0428	0.0338
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Echinococcus granulosus	mitogen activated protein kinase	0.0049	0.0428	0.0338
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0031	0.0186	0.5
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0248	0.3019	0.2905
Echinococcus multilocularis	lamin dm0	0.0031	0.0185	0.0026
Brugia malayi	hypothetical protein	0.0029	0.016	0.0529
Giardia lamblia	Kinase, CMGC MAPK	0.0049	0.0428	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0548	0.1815
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0058	0.0548	0.1815
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.024	1
Brugia malayi	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.024	0.0795
Echinococcus multilocularis	serotonin transporter	0.0058	0.0548	0.0395
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.024	0.3699
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0049	0.0428	1
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0029	0.016	0.0529
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0222	0.2684	1
Brugia malayi	putative neuropeptide receptor NPR1	0.0029	0.016	0.0529
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0318	0.0161
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0185	0.0613
Schistosoma mansoni	vesicular acetylcholine transporter	0.0248	0.3019	1
Brugia malayi	hypothetical protein	0.0029	0.016	0.0529
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0049	0.0428	1
Entamoeba histolytica	hypothetical protein	0.0041	0.0318	0.5
Loa Loa (eye worm)	norepinephrine transporter	0.0058	0.0548	0.1815
Mycobacterium leprae	Probable lipase LipE	0.0035	0.024	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.024	0.0795
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	G-protein coupled receptor	0.0029	0.016	0.0529
Schistosoma mansoni	hypothetical protein	0.0041	0.0318	0.0554
Brugia malayi	hypothetical protein	0.0029	0.016	0.0529
Entamoeba histolytica	hypothetical protein	0.0041	0.0318	0.5
Brugia malayi	G protein-coupled receptor F59B2.13	0.0029	0.016	0.0529
Brugia malayi	AKH receptor	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Brugia malayi	sulfakinin receptor protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	melatonin receptor type 1A	0.0029	0.016	0.0529
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.024	0.0281
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0.0428	1
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0248	0.3019	1
Brugia malayi	Serotonin receptor	0.0029	0.016	0.0529
Brugia malayi	beta-lactamase family protein	0.0035	0.024	0.0795
Brugia malayi	Dopamine receptor protein 1	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Leishmania major	hypothetical protein, conserved	0.0035	0.024	0.3699
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0638	0.8104	0.8074
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.013	0.5
Loa Loa (eye worm)	neuropeptide F receptor	0.0029	0.016	0.0529
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0318	0.0554
Loa Loa (eye worm)	TYRA-2 protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.024	0.0216
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0049	0.0428	0.0273
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Echinococcus granulosus	intermediate filament protein	0.0031	0.0185	0.0032
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0049	0.0428	0.1419
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.024	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0026	0.013	0.0429
Brugia malayi	larval opioid receptor	0.0029	0.016	0.0529
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.024	0.3699
Brugia malayi	Serotonin receptor	0.0029	0.016	0.0529
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0.0428	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0029	0.016	0.0529
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0058	0.0548	0.1358
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Brugia malayi	hypothetical protein	0.0029	0.016	0.0529
Brugia malayi	Melatonin receptor type 1A	0.0029	0.016	0.0529
Loa Loa (eye worm)	beta-lactamase	0.0035	0.024	0.0795
Mycobacterium tuberculosis	Conserved protein	0.0035	0.024	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Onchocerca volvulus		0.0035	0.024	0.0281
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.024	0.0795
Brugia malayi	MAP kinase sur-1	0.0049	0.0428	0.1419
Brugia malayi	ORL1-like opioid receptor	0.0029	0.016	0.0529
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0029	0.016	0.0529
Brugia malayi	Dopamine receptor protein 2	0.0029	0.016	0.0529
Brugia malayi	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Loa Loa (eye worm)	hypothetical protein	0.0029	0.016	0.0529
Echinococcus multilocularis	musashi	0.0031	0.0185	0.0026
Echinococcus granulosus	serotonin transporter	0.0058	0.0548	0.0489
Trichomonas vaginalis	CMGC family protein kinase	0.0049	0.0428	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0548	0.1815

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.5 uM	Inhibition of human platelet (isolated from PRP) aggregation	ChEMBL.	11312916
IC50 (functional)	= 0.5 uM	Inhibition of human platelet (isolated from PRP) aggregation	ChEMBL.	11312916

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	11312916

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

PubChem: 10837888

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 17997