TDR Targets

Basic information

Technical information

TDR Targets ID: 208556
Name: 3-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl ]-2,5-dioxoimidazolidin-1-yl]methyl]-N-methyl benzamide
MW: 419.476 | Formula: C23H25N5O3
H donors: 4 H acceptors: 3 LogP: 1.35 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: NCCc1c[nH]c2c1cc(cc2)CC1NC(=O)N(C1=O)Cc1cccc(c1)C(=O)NC
InChi: 1S/C23H25N5O3/c1-25-21(29)16-4-2-3-15(9-16)13-28-22(30)20(27-23(28)31)11-14-5-6-19-18(10-14)17(7-8-24)12-26-19/h2-6,9-10,12,20,26H,7-8,11,13,24H2,1H3,(H,25,29)(H,27,31)
InChiKey: WSSHFLRTGJSQDG-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-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxo-imidazolidin-1-yl]methyl]-N-methyl-benzamide
3-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-dioxo-1-imidazolidinyl]methyl]-N-methylbenzamide
3-[[4-[[3-(2-azanylethyl)-1H-indol-5-yl]methyl]-2,5-dioxo-imidazolidin-1-yl]methyl]-N-methyl-benzamide
3-[[4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-2,5-diketo-imidazolidin-1-yl]methyl]-N-methyl-benzamide

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
Echinococcus multilocularis	Ca2+ transporting ATPase plasma membrane	0.0153	0.0997	0.022
Brugia malayi	Membrane calcium atpase protein 3	0.0153	0.0997	0.2018
Mycobacterium leprae	PROBABLE CATION-TRANSPORTER ATPASE I CTPI	0.0333	0.3565	0.5
Giardia lamblia	Potassium-transporting ATPase alpha chain 1	0.0403	0.4562	1
Echinococcus granulosus	Ca2 transporting ATPase plasma membrane	0.0153	0.0997	0.022
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0783	1	1
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0318	0.3358	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.056	0.681	1
Echinococcus multilocularis	nervana 2	0.0783	1	1
Echinococcus multilocularis	sodium:potassium transporting ATPase subunit	0.0783	1	1
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0318	0.3358	1
Echinococcus multilocularis	Tetracycline resistance leader peptide, TetL	0.0153	0.0997	0.022
Echinococcus multilocularis	nervana 2	0.0783	1	1
Echinococcus multilocularis	nervana 2	0.0783	1	1
Brugia malayi	Probable calcium-transporting ATPase KIAA0703	0.0097	0.0202	0.0238
Echinococcus multilocularis	plasma membrane calcium transporting ATPase	0.0153	0.0997	0.022
Loa Loa (eye worm)	hypothetical protein	0.025	0.2376	0.2219
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0153	0.0997	0.2519
Loa Loa (eye worm)	hypothetical protein	0.0313	0.3278	0.3139
Onchocerca volvulus		0.0783	1	1
Trypanosoma brucei	calcium-translocating P-type ATPase	0.0153	0.0997	0.2519
Plasmodium falciparum	calcium-transporting ATPase	0.0153	0.0997	0.5
Echinococcus granulosus	nervana 2	0.0783	1	1
Echinococcus granulosus	nervana 2	0.0783	1	1
Plasmodium falciparum	non-SERCA-type Ca2+ -transporting P-ATPase	0.0153	0.0997	0.5
Brugia malayi	Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type	0.0153	0.0997	0.2018
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0318	0.3358	0.7304
Schistosoma mansoni	Na+/K+ transporting ATPase subunit alpha	0.0403	0.4562	0.4093
Trypanosoma brucei	vacuolar-type Ca2+-ATPase, putative	0.0139	0.0795	0.1878
Brugia malayi	Sodium/potassium-transporting ATPase alpha chain, putative	0.0347	0.3767	0.822
Schistosoma mansoni	transmemberane protein	0.0783	1	1
Toxoplasma gondii	sarco/endoplasmic reticulum Ca2+-ATPase	0.0153	0.0997	0.0789
Toxoplasma gondii	plasma membrane-type Ca(2+)-ATPase A1 PMCAA1	0.0153	0.0997	0.0789
Schistosoma mansoni	sodium / potassium ATPase beta chain	0.0783	1	1
Echinococcus granulosus	calcium transporting atpase	0.0153	0.0997	0.022
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0783	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0783	1	1
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0318	0.3358	1
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0318	0.3358	1
Loa Loa (eye worm)	hypothetical protein	0.027	0.2664	0.2512
Brugia malayi	Na,K-ATPase alpha subunit	0.0403	0.4562	1
Onchocerca volvulus		0.0783	1	1
Echinococcus granulosus	nervana 2	0.0783	1	1
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0153	0.0997	0.022
Plasmodium vivax	calcium-transporting ATPase, putative	0.0153	0.0997	0.5
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0783	1	1
Trypanosoma cruzi	calcium motive p-type ATPase, putative	0.0153	0.0997	0.2519
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0318	0.3358	1
Plasmodium vivax	P-type ATPase4, putative	0.0153	0.0997	0.5
Echinococcus multilocularis	Na+:K+ ATPase alpha subunit	0.0403	0.4562	0.4093
Entamoeba histolytica	calcium-transporting P-type ATPase, putative	0.0153	0.0997	0.2763
Leishmania major	P-type ATPase, putative	0.0153	0.0997	0.0789
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0783	1	1
Loa Loa (eye worm)	sodium/potassium-transporting ATPase subunit alpha	0.0347	0.3767	0.3639
Loa Loa (eye worm)	hypothetical protein	0.0318	0.3358	0.3221
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0139	0.0795	0.1878
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0153	0.0997	0.0789
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0139	0.0795	0.2142
Echinococcus multilocularis	calcium transporting atpase	0.0153	0.0997	0.022
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0139	0.0795	0.2142
Echinococcus multilocularis	calcium transporting ATPase type 2C member	0.0153	0.0997	0.022
Trichomonas vaginalis	plasma membrane calcium-transporting ATPase, putative	0.0153	0.0997	0.0789
Mycobacterium ulcerans	hypothetical protein	0.0318	0.3358	0.4931
Schistosoma mansoni	na+/k+ atpase alpha subunit	0.0403	0.4562	0.4093
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0153	0.0997	0.022
Echinococcus granulosus	sodium:potassium transporting ATPase subunit	0.0783	1	1
Echinococcus granulosus	nervana 2	0.0783	1	1
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 2	0.0139	0.0795	0.1878
Echinococcus multilocularis	nervana 2	0.0783	1	1
Leishmania major	calcium motive p-type ATPase, putative	0.0153	0.0997	0.0789
Schistosoma mansoni	calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump)	0.0153	0.0997	0.022
Trypanosoma cruzi	Calcium ATPase SERCA-like	0.0139	0.0795	0.1878
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0318	0.3358	1
Echinococcus granulosus	plasma membrane calcium transporting ATPase	0.0153	0.0997	0.022
Loa Loa (eye worm)	hypothetical protein	0.0403	0.4562	0.445
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0318	0.3358	1
Trypanosoma cruzi	plasma membrane Ca2+ ATPase	0.0139	0.0795	0.1878
Echinococcus granulosus	Na:K ATPase alpha subunit	0.0403	0.4562	0.4093
Loa Loa (eye worm)	hypothetical protein	0.0783	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0783	1	1
Leishmania major	calcium-transporting ATPase, putative	0.0153	0.0997	0.0789
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0795	0.0605
Schistosoma mansoni	sodium/potassium-dependent atpase beta subunit	0.0783	1	1
Trypanosoma brucei	calcium motive p-type ATPase, putative	0.0153	0.0997	0.2519
Mycobacterium ulcerans	metal cation-transporting p-type ATPase F, CtpF	0.0153	0.0997	0.1464
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0318	0.3358	1
Mycobacterium ulcerans	metal cation transporter p-type ATPase a	0.0389	0.436	0.6402
Toxoplasma gondii	P-type ATPase4, putative	0.0153	0.0997	0.0789
Mycobacterium ulcerans	short chain dehydrogenase	0.056	0.681	1
Schistosoma mansoni	memapsin-2 (A01 family)	0.0419	0.4792	0.4342
Echinococcus granulosus	plasma membrane calcium transporting ATPase 2	0.0153	0.0997	0.022
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0318	0.3358	1
Echinococcus granulosus	calcium transporting ATPase type 2C member	0.0153	0.0997	0.022
Schistosoma mansoni	calcium-transporting atpase 2 (atpase 2)	0.0153	0.0997	0.022
Loa Loa (eye worm)	hypothetical protein	0.0783	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0783	1	1
Entamoeba histolytica	Plasma membrane calcium-transporting ATPase, putative	0.0139	0.0795	0.2142
Schistosoma mansoni	plasma membrane calcium-transporting atpase	0.0153	0.0997	0.022
Trypanosoma brucei	vacuolar-type Ca2+-ATPase 1	0.0139	0.0795	0.1878
Loa Loa (eye worm)	Na,K-ATPase alpha subunit	0.0403	0.4562	0.445

Activities

Activity type	Activity value	Assay description	Source	Reference
Intrinsic activity (binding)	= 0.71	The compound was tested for intrinsic activity against 5-HT1D receptor	ChEMBL.	7658443
Intrinsic activity (binding)	= 0.71	The compound was tested for intrinsic activity against 5-HT1D receptor	ChEMBL.	7658443
p[A50] (binding)	= 4.3	The compound was tested for binding affinity against 5-HT2A receptor	ChEMBL.	7658443
p[A50] (binding)	= 5.8	The compound was tested for binding affinity against 5-HT1D receptor	ChEMBL.	7658443
p[A50] (binding)	= 4.3	The compound was tested for binding affinity against 5-HT2A receptor	ChEMBL.	7658443
p[A50] (binding)	= 5.8	The compound was tested for binding affinity against 5-HT1D receptor	ChEMBL.	7658443

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: CHEMBL332841
PubChem: 10025080

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 208556