TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 404.511 | Formula: C22H28N8
H donors: 4 H acceptors: 4 LogP: 3.65 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccccc1Nc1nc(NC2CCNCC2)nc2c1ncnc2NCC1CC1
InChi: 1S/C22H28N8/c1-14-4-2-3-5-17(14)28-21-18-19(20(26-13-25-18)24-12-15-6-7-15)29-22(30-21)27-16-8-10-23-11-9-16/h2-5,13,15-16,23H,6-12H2,1H3,(H,24,25,26)(H2,27,28,29,30)
InChiKey: XSZRAKDUCVCZHL-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ketohexokinase (fructokinase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133459	All targets in OG5_133459
Brugia malayi	hypothetical protein	Get druggable targets OG5_133459	All targets in OG5_133459
Onchocerca volvulus		Get druggable targets OG5_133459	All targets in OG5_133459

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	ribokinase, putative	ketohexokinase (fructokinase)	298 aa	307 aa	21.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	g protein coupled receptor	0.0065	0	0.5
Echinococcus granulosus	G protein coupled 5 hydroxytryptamine receptor	0.0065	0	0.5
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0065	0	0.5
Echinococcus granulosus	allatostatin A receptor	0.0065	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0065	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0065	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0065	0	0.5
Echinococcus granulosus	neuropeptide FF receptor 2	0.0065	0	0.5
Echinococcus granulosus	neuropeptide receptor A26	0.0065	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0065	0	0.5
Echinococcus granulosus	orexin receptor type 2	0.0065	0	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0065	0	0.5
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0065	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0065	0	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0065	0	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0065	0	0.5
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0065	0	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0065	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0065	0	0.5
Echinococcus granulosus	hypothetical protein	0.0065	0	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0065	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0065	0	0.5
Echinococcus multilocularis	sex peptide receptor	0.0065	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0065	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0065	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0065	0	0.5
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0065	0	0.5
Echinococcus multilocularis	peptide (allatostatin:somatostatin)	0.0065	0	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0065	0	0.5
Echinococcus granulosus	fmrfamide receptor	0.0065	0	0.5
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0065	0	0.5
Echinococcus multilocularis	fmrfamide receptor	0.0065	0	0.5
Echinococcus multilocularis	fmrfamide receptor	0.0065	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0065	0	0.5
Onchocerca volvulus		0.0312	1	1
Echinococcus granulosus	neuropeptide Y receptor	0.0065	0	0.5
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0065	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0065	0	0.5
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0065	0	0.5
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0065	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0065	0	0.5
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	0.0065	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.0065	0	0.5
Echinococcus granulosus	tm gpcr rhodopsin	0.0065	0	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0065	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0065	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0065	0	0.5
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0065	0	0.5
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0065	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0065	0	0.5
Echinococcus granulosus	neuropeptides capa receptor	0.0065	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.0065	0	0.5
Echinococcus multilocularis	dro:myosuppressin receptor	0.0065	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0312	1	1
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0065	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0065	0	0.5
Echinococcus multilocularis	g-protein coupled receptor	0.0065	0	0.5
Echinococcus granulosus	dro:myosuppressin receptor	0.0065	0	0.5
Echinococcus granulosus	neuropeptides capa receptor	0.0065	0	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0065	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0065	0	0.5
Echinococcus granulosus	neuropeptide Y receptor	0.0065	0	0.5
Echinococcus multilocularis	G protein coupled 5 hydroxytryptamine receptor	0.0065	0	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0065	0	0.5
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0065	0	0.5
Echinococcus granulosus	thyrotropin releasing hormone receptor	0.0065	0	0.5
Echinococcus granulosus	serotonin receptor	0.0065	0	0.5
Echinococcus multilocularis	G protein coupled receptor 139	0.0065	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0065	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0065	0	0.5
Echinococcus multilocularis	neuropeptide Y receptor	0.0065	0	0.5
Schistosoma mansoni	adenoreceptor	0.0065	0	0.5
Echinococcus granulosus	g protein linked acetylcholine receptor gar 2a	0.0065	0	0.5
Echinococcus granulosus	alpha 1A adrenergic receptor	0.0065	0	0.5
Schistosoma mansoni	histamine h1 receptor	0.0065	0	0.5
Echinococcus granulosus	g protein coupled receptor	0.0065	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0065	0	0.5
Schistosoma mansoni	amine GPCR	0.0065	0	0.5
Schistosoma mansoni	neuropeptide f receptor 76f	0.0065	0	0.5
Echinococcus multilocularis	serotonin receptor	0.0065	0	0.5
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	0.0065	0	0.5
Echinococcus multilocularis	orexin receptor type 2	0.0065	0	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0065	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0065	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0065	0	0.5
Echinococcus granulosus	G protein coupled receptor 139	0.0065	0	0.5
Echinococcus multilocularis	neuropeptide receptor A26	0.0065	0	0.5
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0065	0	0.5
Schistosoma mansoni	amine GPCR	0.0065	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0065	0	0.5
Schistosoma mansoni	amine GPCR	0.0065	0	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0065	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0065	0	0.5
Echinococcus multilocularis	G-protein coupled receptor, putative	0.0065	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0065	0	0.5
Schistosoma mansoni	opsin-like receptor	0.0065	0	0.5
Schistosoma mansoni	neuropeptide F-like receptor	0.0065	0	0.5
Schistosoma mansoni	hypothetical protein	0.0065	0	0.5
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0065	0	0.5
Schistosoma mansoni	myosin xvIII	0.0065	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0065	0	0.5
Echinococcus multilocularis	rhodopsin orphan GPCR	0.0065	0	0.5
Echinococcus granulosus	7TM GPCR rhodopsin	0.0065	0	0.5
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0065	0	0.5
Echinococcus multilocularis	g protein linked acetylcholine receptor gar 2a	0.0065	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0065	0	0.5
Echinococcus granulosus	neuropeptide receptor	0.0065	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0065	0	0.5
Echinococcus multilocularis	alpha 1A adrenergic receptor	0.0065	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0065	0	0.5
Schistosoma mansoni	amine GPCR	0.0065	0	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0065	0	0.5
Echinococcus multilocularis	allatostatin A receptor	0.0065	0	0.5
Echinococcus multilocularis	neuropeptides capa receptor	0.0065	0	0.5
Echinococcus granulosus	g protein coupled receptor	0.0065	0	0.5
Echinococcus granulosus	growth hormone secretagogue receptor type 1	0.0065	0	0.5
Schistosoma mansoni	growth hormone secretagogue receptor	0.0065	0	0.5
Echinococcus multilocularis	serotonin receptor	0.0065	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0065	0	0.5
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0065	0	0.5
Echinococcus granulosus	sex peptide receptor	0.0065	0	0.5
Schistosoma mansoni	biogenic amine receptor	0.0065	0	0.5
Echinococcus multilocularis	g protein coupled receptor	0.0065	0	0.5
Echinococcus granulosus	7tm_1 domain containing protein	0.0065	0	0.5
Echinococcus granulosus	peptide allatostatin:somatostatin	0.0065	0	0.5
Echinococcus granulosus	rhodopsin orphan GPCR	0.0065	0	0.5
Echinococcus multilocularis	somatostatin receptor	0.0065	0	0.5
Echinococcus granulosus	g-protein coupled receptor	0.0065	0	0.5
Schistosoma mansoni	hypothetical protein	0.0065	0	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0065	0	0.5
Echinococcus multilocularis	neuropeptide receptor	0.0065	0	0.5
Echinococcus granulosus	somatostatin receptor	0.0065	0	0.5
Schistosoma mansoni	hypothetical protein	0.0065	0	0.5
Echinococcus granulosus	neuropeptide receptor	0.0065	0	0.5
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0065	0	0.5
Schistosoma mansoni	amine GPCR	0.0065	0	0.5
Schistosoma mansoni	hypothetical protein	0.0065	0	0.5
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	0.0065	0	0.5
Schistosoma mansoni	neuropeptide receptor	0.0065	0	0.5
Echinococcus multilocularis	thyrotropin releasing hormone receptor	0.0065	0	0.5
Echinococcus multilocularis	7TM GPCR, rhodopsin	0.0065	0	0.5
Schistosoma mansoni	neuropeptide F-like receptor	0.0065	0	0.5
Echinococcus granulosus	neuropeptide s receptor	0.0065	0	0.5
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0065	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 710 nM	Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay	ChEMBL.	24900346

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: CHEMBL2017241

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 1644525