TDR Targets

Basic information

Technical information

TDR Targets ID: 1341560
Name: ethyl 6-[5-[(4-methylpyridin-1-ium-1-yl)methy l]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexan oate chloride
MW: 381.854 | Formula: C18H24ClN3O4
H donors: 2 H acceptors: 4 LogP: 2.75 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)CCCCC(=O)c1[nH]c(nc1C[n+]1ccc(cc1)C)O.[Cl-]
InChi: 1S/C18H23N3O4.ClH/c1-3-25-16(23)7-5-4-6-15(22)17-14(19-18(24)20-17)12-21-10-8-13(2)9-11-21;/h8-11H,3-7,12H2,1-2H3,(H-,19,20,22,24);1H
InChiKey: FHPJGNWDWZBOCT-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

ethyl 6-[5-[(4-methylpyridin-1-ium-1-yl)methyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxo-hexanoate chloride
6-[5-[(4-methyl-1-pyridin-1-iumyl)methyl]-2-oxo-1,3-dihydroimidazol-4-yl]-6-oxohexanoic acid ethyl ester chloride
6-keto-6-[2-keto-5-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-dihydroimidazol-4-yl]hexanoic acid ethyl ester chloride

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ABL proto-oncogene 1, non-receptor tyrosine kinase		No references
Homo sapiens	Ras and Rab interactor 1		No references
Homo sapiens	huntingtin	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	tyrosine protein kinase ABL1	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus multilocularis	tyrosine protein kinase Abl	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Tyrosine-protein kinase transforming protein Abl, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Brugia malayi	Tyrosine-protein kinase abl-1	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Tyrosine-protein kinase transforming protein Abl, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	TK/ABL protein kinase	Get druggable targets OG5_131234	All targets in OG5_131234
Echinococcus multilocularis	tyrosine protein kinase ABL1	Get druggable targets OG5_131234	All targets in OG5_131234
Schistosoma japonicum	Proto-oncogene tyrosine-protein kinase ABL1, putative	Get druggable targets OG5_131234	All targets in OG5_131234
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Brugia malayi	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131234	All targets in OG5_131234
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131234	All targets in OG5_131234

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0007	0.0101	0.0101
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0008	0.0142	0.0142
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.5601	0.5601
Brugia malayi	Protein kinase domain containing protein	0.015	0.5835	0.9742
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0207	0.0207
Entamoeba histolytica	cell division protein kinase 2, putative	0.0133	0.5154	0.8832
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0008	0.0142	0.0144
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.015	0.5835	0.5835
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0207	0.0207
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0011	0.0255	0.0255
Echinococcus multilocularis	cyclin dependent kinase 1	0.0133	0.5154	0.5154
Brugia malayi	Variant SH3 domain containing protein	0.0007	0.0101	0.0169
Trichomonas vaginalis	AGC family protein kinase	0.015	0.5835	1
Brugia malayi	MH1 domain containing protein	0.0005	0.0031	0.0052
Trichomonas vaginalis	AGC family protein kinase	0.015	0.5835	1
Loa Loa (eye worm)	nuclear factor I	0.0005	0.0031	0.0031
Schistosoma mansoni	tyrosine kinase	0.0008	0.0142	0.0144
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0008	0.0142	0.0142
Schistosoma mansoni	Smad4	0.001	0.0207	0.021
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0008	0.0142	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0101	0.0101
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0008	0.0142	0.0142
Brugia malayi	MH2 domain containing protein	0.001	0.0207	0.0346
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0006	0.0072	0.0123
Echinococcus granulosus	cyclin dependent kinase 1	0.0133	0.5154	0.5154
Loa Loa (eye worm)	hypothetical protein	0.0148	0.5753	0.5753
Brugia malayi	Protein kinase domain containing protein	0.0133	0.5154	0.8605
Schistosoma mansoni	nck2/grb4	0.0007	0.0101	0.0103
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0207	0.0207
Schistosoma mansoni	adapter molecule crk	0.0007	0.0101	0.0103
Echinococcus granulosus	NCK adaptor protein	0.0007	0.0101	0.0101
Echinococcus multilocularis	smad	0.001	0.0207	0.0207
Brugia malayi	Variant SH3 domain containing protein	0.0007	0.0101	0.0169
Brugia malayi	MH2 domain containing protein	0.0144	0.5601	0.9351
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0008	0.0142	0.0142
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0254	1	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3678	0.3678
Brugia malayi	Tyrosine-protein kinase abl-1	0.0154	0.5989	1
Schistosoma mansoni	tyrosine kinase	0.0008	0.0142	0.0144
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0133	0.5154	0.5
Echinococcus multilocularis	cyclin dependent kinase 1	0.0133	0.5154	0.5154
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0007	0.0101	0.0103
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.015	0.5835	0.5835
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0008	0.0142	0.0142
Schistosoma mansoni	tyrosine kinase	0.0008	0.0142	0.0144
Brugia malayi	Tyrosine-protein kinase abl-1	0.0103	0.3966	0.6621
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0008	0.0142	0.0142
Trypanosoma cruzi	cdc2-related kinase 1	0.0133	0.5154	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.5601	0.5601
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0008	0.0142	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0148	0.5753	0.5753
Echinococcus granulosus	Smad4	0.001	0.0207	0.0207
Echinococcus multilocularis	cyclin dependent kinase	0.0133	0.5154	0.5154
Echinococcus granulosus	smad	0.001	0.0207	0.0207
Loa Loa (eye worm)	SRC-1	0.0008	0.0142	0.0142
Schistosoma mansoni	growth factor receptor-bound protein	0.0007	0.0101	0.0103
Brugia malayi	cell division control protein 2 homolog	0.0133	0.5154	0.8605
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0133	0.5154	0.5
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0133	0.5154	0.5154
Brugia malayi	Sex muscle abnormal protein 5	0.0007	0.0101	0.0169
Loa Loa (eye worm)	hypothetical protein	0.013	0.5041	0.5041
Echinococcus granulosus	growth factor receptor bound protein 2	0.0007	0.0101	0.0101
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0103	0.3966	0.3966
Brugia malayi	MH1 domain containing protein	0.0005	0.0031	0.0052
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0133	0.5154	0.5
Echinococcus granulosus	c src tyrosine kinase	0.0008	0.0142	0.0142
Giardia lamblia	Kinase, CMGC CDK	0.0133	0.5154	0.5
Loa Loa (eye worm)	TK/ABL protein kinase	0.0254	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0133	0.5154	0.523
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0008	0.0142	0.0142
Entamoeba histolytica	cell division protein kinase 2, putative	0.0133	0.5154	0.8832
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0008	0.0142	0.0142
Brugia malayi	hypothetical protein	0.0148	0.5753	0.9604
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.015	0.5835	0.5835
Schistosoma mansoni	tyrosine kinase	0.025	0.9854	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0133	0.5154	0.5
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0007	0.0101	0.0101
Schistosoma mansoni	serine/threonine protein kinase	0.0133	0.5154	0.523
Schistosoma mansoni	tyrosine kinase	0.0008	0.0142	0.0144
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0133	0.5154	0.5154
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0008	0.0142	0.0142
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0207	0.0207
Trypanosoma cruzi	cdc2-related kinase 1	0.0133	0.5154	0.5
Onchocerca volvulus	Huntingtin homolog	0.0148	0.5753	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0008	0.0142	0.0142
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0008	0.0142	0.0142
Echinococcus multilocularis	Smad4	0.001	0.0207	0.0207
Echinococcus multilocularis	c src tyrosine kinase	0.0008	0.0142	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0031	0.0031
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0133	0.5154	0.5154
Brugia malayi	MH2 domain containing protein	0.001	0.0207	0.0346
Brugia malayi	SRC-1	0.0008	0.0142	0.0238
Entamoeba histolytica	protein kinase, putative	0.015	0.5835	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0133	0.5154	0.5
Plasmodium vivax	protein kinase Crk2	0.0133	0.5154	0.5
Brugia malayi	phosphoinositide-dependent protein kinase I	0.015	0.5835	0.9742
Trypanosoma brucei	cdc2-related kinase 3	0.0133	0.5154	0.5
Echinococcus multilocularis	cyclin dependent kinase 5	0.0133	0.5154	0.5154
Echinococcus multilocularis	NCK adaptor protein	0.0007	0.0101	0.0101
Schistosoma mansoni	growth factor receptor-bound protein	0.0007	0.0101	0.0103
Schistosoma mansoni	smad1 5 8 and	0.001	0.0207	0.021
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0008	0.0142	0.0142
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0008	0.0142	0.0142
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0207	0.021
Echinococcus granulosus	cyclin dependent kinase 5	0.0133	0.5154	0.5154
Onchocerca volvulus	Huntingtin homolog	0.0148	0.5753	1
Brugia malayi	MH1 domain containing protein	0.001	0.0207	0.0346
Plasmodium falciparum	protein kinase 5	0.0133	0.5154	0.5
Trichomonas vaginalis	AGC family protein kinase	0.015	0.5835	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0207	0.0207
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.015	0.5835	0.5835
Entamoeba histolytica	protein kinase, putative	0.0006	0.0072	0.0123
Brugia malayi	MH1 domain containing protein	0.001	0.0207	0.0346
Schistosoma mansoni	smad1 5 8 and	0.001	0.0207	0.021
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0207	0.0207
Loa Loa (eye worm)	Smad1	0.001	0.0207	0.0207
Schistosoma mansoni	serine/threonine protein kinase	0.015	0.5835	0.5922
Schistosoma mansoni	smad	0.001	0.0207	0.021
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0008	0.0142	0.0142
Onchocerca volvulus		0.0006	0.0068	0.0119
Schistosoma mansoni	smad1 5 8 and	0.001	0.0207	0.021
Echinococcus granulosus	cyclin dependent kinase	0.0133	0.5154	0.5154
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0008	0.0142	0.0142
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0133	0.5154	0.5154
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0008	0.0142	0.0142
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0007	0.0101	0.0101
Brugia malayi	Smad1	0.001	0.0207	0.0346
Trypanosoma brucei	cdc2-related kinase 1	0.0133	0.5154	0.5
Giardia lamblia	Kinase, CMGC CDK	0.0133	0.5154	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5.767 uM	PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay for inhibitors of the interaction of the Ras and Rab interactor 1 protein (Rin1) and the c-abl oncogene 1, non-receptor tyrosine kinase (Abl). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	5.8584 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 14.1254 um	PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (binding)	50.1187 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1498845

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 1341560