TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 426.517 | Formula: C24H26N8
H donors: 4 H acceptors: 2 LogP: 1.98 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: C1CNC(=NC1)c1ccc2c(c1)nc([nH]2)CCc1nc2c([nH]1)ccc(c2)C1=NCCCN1
InChi: 1S/C24H26N8/c1-9-25-23(26-10-1)15-3-5-17-19(13-15)31-21(29-17)7-8-22-30-18-6-4-16(14-20(18)32-22)24-27-11-2-12-28-24/h3-6,13-14H,1-2,7-12H2,(H,25,26)(H,27,28)(H,29,31)(H,30,32)
InChiKey: MOQICNYYDKSYTL-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

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
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.1142	0.1308
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1142	0.2402
Mycobacterium ulcerans	lipase LipD	0.0043	0.1142	1
Onchocerca volvulus		0.0036	0.0871	0.0871
Brugia malayi	beta-lactamase family protein	0.0043	0.1142	0.1308
Echinococcus granulosus	RUN	0.0024	0.0424	0.0891
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0034	0.0822	0.1729
Onchocerca volvulus		0.0043	0.1142	0.1142
Loa Loa (eye worm)	beta-lactamase	0.0043	0.1142	0.1308
Mycobacterium ulcerans	beta-lactamase	0.0043	0.1142	1
Schistosoma mansoni	hypothetical protein	0.0019	0.025	0.0526
Schistosoma mansoni	rab6-interacting	0.0024	0.0424	0.0891
Schistosoma mansoni	hypothetical protein	0.0019	0.025	0.0526
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.025	0.0286
Schistosoma mansoni	hypothetical protein	0.0019	0.025	0.0526
Echinococcus granulosus	jun protein	0.01	0.3257	0.685
Echinococcus multilocularis	RUN	0.0024	0.0424	0.0891
Plasmodium falciparum	LCCL domain-containing protein	0.0024	0.0424	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1142	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0871	0.1831
Brugia malayi	hypothetical protein	0.0024	0.0424	0.0485
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.1142	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1142	0.1308
Brugia malayi	Cytochrome P450 family protein	0.0015	0.0097	0.0111
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.1142	0.2402
Brugia malayi	beta-lactamase family protein	0.0043	0.1142	0.1308
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0871	0.1831
Loa Loa (eye worm)	doublecortin family protein	0.0024	0.0424	0.0485
Trichomonas vaginalis	set domain proteins, putative	0.0282	1	1
Schistosoma mansoni	jun-related protein	0.0081	0.2564	0.5391
Echinococcus granulosus	lipoxygenase domain containing protein	0.0024	0.0424	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0424	0.0485
Schistosoma mansoni	polycystin 1-related	0.0024	0.0424	0.0891
Echinococcus multilocularis	GPCR, family 2	0.0019	0.025	0.0526
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1142	0.1308
Schistosoma mansoni	hypothetical protein	0.0019	0.025	0.0526
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0024	0.0424	0.0891
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.0097	0.0111
Onchocerca volvulus		0.0043	0.1142	0.1142
Onchocerca volvulus		0.0079	0.2462	0.2462
Plasmodium vivax	SET domain protein, putative	0.0036	0.0871	0.6222
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.025	0.0526
Loa Loa (eye worm)	transcription factor SMAD2	0.0142	0.4819	0.5519
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.01	0.3257	0.685
Mycobacterium leprae	Probable lipase LipE	0.0043	0.1142	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.025	0.0286
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.1753	0.2007
Echinococcus granulosus	GPCR family 2	0.0019	0.025	0.0526
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0871	0.1831
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.1142	0.1308
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.025	0.0526
Schistosoma mansoni	rab6-interacting	0.0024	0.0424	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1142	0.1308
Brugia malayi	hypothetical protein	0.0079	0.2462	0.282
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.1753	0.2007
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1057	0.1211
Brugia malayi	Doublecortin family protein	0.0024	0.0424	0.0485
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.025	0.0286
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0141	0.4755	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0871	0.1831
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.1142	0.2402
Onchocerca volvulus		0.0024	0.0424	0.0424
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.1142	1
Schistosoma mansoni	lipoxygenase	0.0098	0.319	0.6709
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0248	0.8732	1
Brugia malayi	hypothetical protein	0.0024	0.0424	0.0485
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0024	0.0424	0.0891
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.0097	0.0111
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.1142	0.2402
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.1753	0.2007
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0871	0.1831
Brugia malayi	bZIP transcription factor family protein	0.01	0.3257	0.3731
Brugia malayi	MH2 domain containing protein	0.0142	0.4819	0.5519
Onchocerca volvulus		0.0043	0.1142	0.1142
Schistosoma mansoni	lipoxygenase	0.0141	0.4755	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.1142	1
Brugia malayi	beta-lactamase	0.0043	0.1142	0.1308
Loa Loa (eye worm)	CYP4Cod1	0.0015	0.0097	0.0111
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0871	0.1831
Toxoplasma gondii	ABC1 family protein	0.0043	0.1142	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.025	0.0526
Loa Loa (eye worm)	MH2 domain-containing protein	0.0142	0.4819	0.5519
Loa Loa (eye worm)	hypothetical protein	0.0097	0.3156	0.3614
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0871	0.0997
Schistosoma mansoni	loxhd1	0.0024	0.0424	0.0891
Schistosoma mansoni	hypothetical protein	0.0081	0.2564	0.5391
Echinococcus granulosus	Polycystic kidney disease protein	0.0024	0.0424	0.0891
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1753	0.2007
Brugia malayi	Pre-SET motif family protein	0.0036	0.0871	0.0997
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0141	0.4755	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0274	0.9698	1
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.1142	0.5
Brugia malayi	Pre-SET motif family protein	0.0248	0.8732	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0024	0.0424	0.0891
Echinococcus multilocularis	jun protein	0.01	0.3257	0.685
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1142	0.1308
Brugia malayi	Cytochrome P450 family protein	0.0015	0.0097	0.0111
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1057	0.1211
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.1142	1
Echinococcus multilocularis	Polycystic kidney disease protein	0.0024	0.0424	0.0891
Onchocerca volvulus		0.0024	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0424	0.0485
Schistosoma mansoni	hypothetical protein	0.0041	0.1057	0.2223
Mycobacterium ulcerans	hypothetical protein	0.0043	0.1142	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.01	0.3257	0.685
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.025	0.0526
Leishmania major	hypothetical protein, conserved	0.0043	0.1142	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.025	0.0286
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0871	0.1831
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.1142	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1142	0.1308
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1142	0.1308
Schistosoma mansoni	hypothetical protein	0.0024	0.0424	0.0891

Activities

Activity type	Activity value	Assay description	Source	Reference
Ratio (binding)	= 15	Ratio between poly-dAdT and poly-dGdC binding	ChEMBL.	8510102
Tm (binding)	= 2.7 degrees C	Thermal denaturation in alternating poly(dG-dC)-poly(dG-dC) homopolymer (GC)	ChEMBL.	8510102
Tm (binding)	= 19.7 degrees C	Thermal denaturation in sonicated calf thymus DNA (CT DNA)	ChEMBL.	8510102
Tm (binding)	= 39.5 degrees C	Thermal denaturation in alternating poly(dA-dT)poly(dA-dT) homopolymer (AT)	ChEMBL.	8510102
Tm (binding)	= 45.1 degrees C	Thermal denaturation in sonicated poly(dA)-poly(dT) homopolymer (AT)	ChEMBL.	8510102

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 71368