TDR Targets

Basic information

Technical information

TDR Targets ID: 1183634
Name: N'-(3-aminophenyl)-9-[2-(4-aminophenyl)ethyl] -N-(2-methylpropyl)purine-2,6-diamine
MW: 416.522 | Formula: C23H28N8
H donors: 4 H acceptors: 3 LogP: 4.1 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(CNc1nc(Nc2cccc(c2)N)c2c(n1)n(CCc1ccc(cc1)N)cn2)C
InChi: 1S/C23H28N8/c1-15(2)13-26-23-29-21(28-19-5-3-4-18(25)12-19)20-22(30-23)31(14-27-20)11-10-16-6-8-17(24)9-7-16/h3-9,12,14-15H,10-11,13,24-25H2,1-2H3,(H2,26,28,29,30)
InChiKey: JPVMVYXSQVBZFN-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-aminophenyl)-9-[2-(4-aminophenyl)ethyl]-N-isobutyl-purine-2,6-diamine
N'-(3-aminophenyl)-9-[2-(4-aminophenyl)ethyl]-N-isobutylpurine-2,6-diamine
[6-[(3-aminophenyl)amino]-9-[2-(4-aminophenyl)ethyl]purin-2-yl]-isobutyl-amine

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
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0046	0.9713	1
Leishmania major	hypothetical protein, conserved	0.0026	0.3725	0.3808
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.5694	0.5844
Plasmodium falciparum	acyl-CoA synthetase	0.0035	0.6252	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0014	0.0043	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.6252	0.6252
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0046	0.9713	1
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.9713	0.9712
Echinococcus multilocularis	lamin	0.0028	0.4263	0.4263
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0035	0.6252	0.6421
Schistosoma mansoni	lamin	0.0028	0.4263	0.4239
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.4263	0.4239
Onchocerca volvulus		0.0028	0.4263	0.4364
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.9713	0.9712
Entamoeba histolytica	acyl-coA synthetase, putative	0.0046	0.9713	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.5694	0.5844
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0438	0.0438
Loa Loa (eye worm)	hypothetical protein	0.0035	0.6252	0.6252
Loa Loa (eye worm)	hypothetical protein	0.0035	0.6252	0.6252
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.3725	0.593
Loa Loa (eye worm)	hypothetical protein	0.0035	0.6252	0.6252
Mycobacterium ulcerans	hypothetical protein	0.0046	0.9713	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0046	0.9713	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.6252	0.6252
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0046	0.9713	1
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0014	0.0043	0.0043
Echinococcus multilocularis	musashi	0.0028	0.4263	0.4263
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.3725	1
Brugia malayi	hypothetical protein	0.0017	0.0996	0.0957
Brugia malayi	hypothetical protein	0.0026	0.3725	0.3698
Schistosoma mansoni	intermediate filament proteins	0.0028	0.4263	0.4239
Loa Loa (eye worm)	hypothetical protein	0.0026	0.3725	0.3725
Leishmania major	4-coumarate:coa ligase-like protein	0.0046	0.9713	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0046	0.9713	1
Onchocerca volvulus		0.0046	0.9713	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.9713	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0046	0.9713	1
Echinococcus multilocularis	lamin dm0	0.0028	0.4263	0.4263
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0014	0.0043	0.0043
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.4263	0.4263
Loa Loa (eye worm)	hypothetical protein	0.0046	0.9713	0.9713
Schistosoma mansoni	lamin	0.0028	0.4263	0.4239
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.9713	1
Onchocerca volvulus		0.0028	0.4263	0.4364
Loa Loa (eye worm)	hypothetical protein	0.0046	0.9713	0.9713
Loa Loa (eye worm)	oxidoreductase	0.0014	0.0043	0.0043
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0035	0.6252	0.6421
Leishmania major	4-coumarate:coa ligase-like protein	0.0046	0.9713	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.3725	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.9713	0.9713
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0046	0.9713	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.3725	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0046	0.9713	1
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.4263	0.4263
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0043	0.0043
Brugia malayi	cytoplasmic intermediate filament protein	0.0015	0.0438	0.0396
Echinococcus granulosus	lamin dm0	0.0028	0.4263	0.4263
Trichomonas vaginalis	antibiotic synthetase, putative	0.0014	0.0043	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.5694	0.5844
Leishmania major	4-coumarate:coa ligase-like protein	0.0046	0.9713	1
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.9713	0.9712
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.3725	1
Brugia malayi	intermediate filament protein	0.0028	0.4263	0.4239
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0046	0.9713	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.3725	0.593
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0014	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0027	0.4113	0.4113
Echinococcus granulosus	lamin	0.0028	0.4263	0.4263
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0043	0.0043
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.9713	1
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0014	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0028	0.4263	0.4263
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0035	0.6252	0.5
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0046	0.9713	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0035	0.6252	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.5694	0.5844
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.3725	0.593
Echinococcus granulosus	intermediate filament protein	0.0028	0.4263	0.4263

Activities

No activities found for this compound.

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: CHEMBL465642

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1183634