TDR Targets

Basic information

Technical information

TDR Targets ID: 335897
Name: N-[3-[4-(3-aminopropylamino)butylamino]propyl ]-1-butanoyl-2,3-dihydroindole-2-carboxamide
MW: 417.588 | Formula: C23H39N5O2
H donors: 4 H acceptors: 2 LogP: 1.15 Rotable bonds: 17
Rule of 5 violations (Lipinski): 1
SMILES: NCCCNCCCCNCCCNC(=O)C1Cc2c(N1C(=O)CCC)cccc2
InChi: 1S/C23H39N5O2/c1-2-9-22(29)28-20-11-4-3-10-19(20)18-21(28)23(30)27-17-8-16-26-14-6-5-13-25-15-7-12-24/h3-4,10-11,21,25-26H,2,5-9,12-18,24H2,1H3,(H,27,30)
InChiKey: CCCADLYRCMUDLL-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

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butanoyl-indoline-2-carboxamide
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-(1-oxobutyl)-2-indolinecarboxamide
N-[3-[4-(3-azanylpropylamino)butylamino]propyl]-1-butanoyl-2,3-dihydroindole-2-carboxamide
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1-butyryl-indoline-2-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Glutamate receptor ionotropic, AMPA	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	888 aa	34.0 %
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	809 aa	34.1 %
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	886 aa	34.2 %
Drosophila melanogaster	Glutamate receptor IA	Glutamate receptor ionotropic, AMPA	907 aa	900 aa	40.6 %
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	Glutamate receptor ionotropic, AMPA	907 aa	959 aa	30.9 %
Echinococcus granulosus	glutamate receptor 2	Glutamate receptor ionotropic, AMPA	907 aa	875 aa	30.4 %
Schistosoma mansoni	glutamate receptor kainate	Glutamate receptor ionotropic, AMPA	907 aa	753 aa	33.2 %
Onchocerca volvulus	Putative 39S ribosomal protein L45, mitochondrial	Glutamate receptor ionotropic, AMPA	907 aa	799 aa	37.7 %
Drosophila melanogaster	NMDA receptor 2	Glutamate receptor ionotropic, AMPA	907 aa	789 aa	22.1 %
Onchocerca volvulus		Glutamate receptor ionotropic, AMPA	907 aa	796 aa	40.5 %
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	779 aa	33.4 %
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	Glutamate receptor ionotropic, AMPA	907 aa	948 aa	30.6 %
Drosophila melanogaster	Glutamate receptor IIB	Glutamate receptor ionotropic, AMPA	907 aa	863 aa	27.8 %
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	809 aa	33.6 %
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Glutamate receptor ionotropic, AMPA	907 aa	779 aa	33.4 %
Echinococcus multilocularis	glutamate receptor 2	Glutamate receptor ionotropic, AMPA	907 aa	868 aa	30.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Trichomonas vaginalis	tubulin, putative	0.0026	0.4796	0.8778
Echinococcus granulosus	Tubulin beta 2C chain	0.0026	0.4796	0.4095
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Schistosoma mansoni	glutamate receptor NMDA	0.0036	0.8548	1
Brugia malayi	Glutamate receptor 2 precursor	0.003	0.641	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0026	0.4932	0.4249
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0026	0.4932	1
Schistosoma mansoni	tubulin subunit beta	0.0026	0.4796	0.5611
Echinococcus granulosus	beta tubulin	0.0026	0.4796	0.4095
Schistosoma mansoni	glutamate receptor AMPA	0.003	0.641	0.7499
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Echinococcus granulosus	Tubulin beta 2C chain	0.0026	0.4796	0.4095
Loa Loa (eye worm)	tubulin beta-1 chain	0.0026	0.4796	0.6909
Echinococcus granulosus	Tubulin beta 2C chain	0.0026	0.4796	0.4095
Giardia lamblia	Beta tubulin	0.0026	0.4796	1
Schistosoma mansoni	cytochrome P450 reductase	0.0026	0.4932	0.577
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.004	1	1
Toxoplasma gondii	beta-tubulin, putative	0.0026	0.4796	1
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.8548	0.8352
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Loa Loa (eye worm)	BEN-1 protein	0.0026	0.4796	0.6909
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0026	0.4932	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0026	0.4932	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.8548	0.8352
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0013	0.0074	0.0087
Echinococcus multilocularis	glutamate receptor 2	0.0036	0.8548	0.8352
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0026	0.4932	0.4249
Schistosoma mansoni	glutamate receptor AMPA	0.003	0.641	0.7499
Echinococcus multilocularis	Tubulin beta 2C chain	0.0026	0.4796	0.4095
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0026	0.4932	1
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0029	0.583	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0026	0.4796	0.4095
Brugia malayi	Glutamate receptor 1 precursor	0.003	0.641	1
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Schistosoma mansoni	tubulin subunit beta	0.0026	0.4796	0.5611
Echinococcus multilocularis	nmda type glutamate receptor	0.004	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0026	0.4796	0.4095
Echinococcus multilocularis	Tubulin beta 2C chain	0.0026	0.4796	0.4095
Echinococcus granulosus	beta tubulin	0.0026	0.4796	0.4095
Trypanosoma cruzi	p450 reductase, putative	0.0026	0.4932	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0026	0.4796	0.8778
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.003	0.641	0.5927
Schistosoma mansoni	tubulin subunit beta	0.0026	0.4796	0.5611
Schistosoma mansoni	glutamate receptor kainate	0.003	0.641	0.7499
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0026	0.4932	1
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Loa Loa (eye worm)	tubulin beta chain	0.0026	0.4796	0.6909
Loa Loa (eye worm)	tubulin beta-4 chain	0.0026	0.4796	0.6909
Schistosoma mansoni	glutamate receptor NMDA	0.003	0.641	0.7499
Echinococcus granulosus	tubulin beta 1 chain	0.0026	0.4796	0.4095
Loa Loa (eye worm)	glutamate receptor 1	0.003	0.641	1
Toxoplasma gondii	beta tubulin	0.0026	0.4796	1
Chlamydia trachomatis	glutamine binding protein	0.0029	0.583	1
Echinococcus multilocularis	glutamate receptor 2	0.003	0.641	0.5927
Echinococcus multilocularis	tubulin beta 1 chain	0.0026	0.4796	0.4095
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.8548	0.8352
Echinococcus granulosus	tubulin subunit beta	0.0026	0.4796	0.4095
Giardia lamblia	Beta tubulin	0.0026	0.4796	1
Entamoeba histolytica	tubulin family protein	0.0026	0.4796	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0026	0.4796	0.8778
Trichomonas vaginalis	tubulin beta chain, putative	0.0026	0.4796	0.8778
Echinococcus multilocularis	tubulin subunit beta	0.0026	0.4796	0.4095
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0016	0.1187	0.1389
Brugia malayi	Tubulin beta-1 chain	0.0026	0.4796	0.6909
Mycobacterium tuberculosis	Probable glutamine-binding lipoprotein GlnH (GLNBP)	0.0029	0.583	0.5
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0036	0.8548	0.8352
Schistosoma mansoni	tubulin subunit beta	0.0026	0.4796	0.5611
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Giardia lamblia	Beta tubulin	0.0026	0.4796	1
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Trichomonas vaginalis	sulfite reductase, putative	0.0026	0.4932	1
Loa Loa (eye worm)	BEN-1 protein	0.0026	0.4796	0.6909
Schistosoma mansoni	glutamate receptor kainate	0.003	0.641	0.7499
Loa Loa (eye worm)	hypothetical protein	0.0026	0.4932	0.7169
Echinococcus granulosus	glutamate receptor 2	0.0036	0.8548	0.8352
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0026	0.4796	0.4095
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.8548	0.8352
Schistosoma mansoni	ATP-binding cassette transporter	0.003	0.641	0.7499
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.8548	0.8352
Loa Loa (eye worm)	beta-tubulin	0.0026	0.4796	0.6909
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0026	0.4932	1
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0029	0.583	0.5
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Echinococcus granulosus	glutamate receptor 2	0.0025	0.4378	0.3621
Echinococcus granulosus	glutamate NMDA receptor subunit	0.003	0.641	0.5927
Brugia malayi	FAD binding domain containing protein	0.0026	0.4932	0.7169
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Echinococcus multilocularis	Tubulin beta 2C chain	0.0026	0.4796	0.4095
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0026	0.4932	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0026	0.4932	0.4249
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0026	0.4932	0.7169
Trichomonas vaginalis	tubulin alpha chain, putative	0.0026	0.4796	0.8778
Leishmania major	p450 reductase, putative	0.0026	0.4932	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0026	0.4796	0.8778
Brugia malayi	flavodoxin family protein	0.0026	0.4932	0.7169
Schistosoma mansoni	glutamate receptor kainate	0.003	0.641	0.7499
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0029	0.583	0.5
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Brugia malayi	beta-tubulin, identical	0.0026	0.4796	0.6909
Echinococcus multilocularis	Tubulin beta 2C chain	0.0026	0.4796	0.4095
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0026	0.4932	1
Schistosoma mansoni	tubulin subunit beta	0.0026	0.4796	0.5611
Echinococcus multilocularis	glutamate receptor 2	0.0025	0.4378	0.3621
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0029	0.583	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0026	0.4796	0.4095
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0026	0.4932	1
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0026	0.4932	0.4249
Loa Loa (eye worm)	tubulin beta-2A chain	0.0026	0.4796	0.6909
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0036	0.8548	0.8352
Toxoplasma gondii	beta-1 tubulin, putative	0.0026	0.4796	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0026	0.4932	1
Plasmodium vivax	tubulin beta chain, putative	0.0026	0.4796	0.8778
Echinococcus multilocularis	beta tubulin	0.0026	0.4796	0.4095
Entamoeba histolytica	tubulin family protein	0.0026	0.4796	0.5
Echinococcus multilocularis	beta tubulin	0.0026	0.4796	0.4095
Schistosoma mansoni	tubulin subunit beta	0.0026	0.4796	0.5611
Echinococcus multilocularis	Tubulin beta 2C chain	0.0026	0.4796	0.4095
Leishmania major	beta tubulin	0.0026	0.4796	0.8778
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.8548	0.8352
Loa Loa (eye worm)	glutamate receptor 2	0.003	0.641	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.39 uM	Inhibition of kainate-induced currents of rat ionotropic glutamate receptor AMPA expressed in Xenopus laevis oocytes	ChEMBL.	15634001
IC50 (binding)	= 1.39 uM	Inhibition of kainate-induced currents of rat ionotropic glutamate receptor AMPA expressed in Xenopus laevis oocytes	ChEMBL.	15634001

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

PubChem: 11181817

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 335897