TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 490.511 | Formula: C25H26N6O5
H donors: 5 H acceptors: 7 LogP: 1.45 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncnc2Nc1ccc(cc1)CC(=O)Nc1cccc(c1)C
InChi: 1S/C25H26N6O5/c1-14-3-2-4-17(9-14)29-19(33)10-15-5-7-16(8-6-15)30-23-20-24(27-12-26-23)31(13-28-20)25-22(35)21(34)18(11-32)36-25/h2-9,12-13,18,21-22,25,32,34-35H,10-11H2,1H3,(H,29,33)(H,26,27,30)
InChiKey: LGOMUVCCAYMSQF-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
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0064	0.0096	0.0113
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.0763	0.5915
Schistosoma mansoni	survival motor neuron protein	0.0101	0.0246	0.0292
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0352	0.1287	1
Loa Loa (eye worm)	hypothetical protein	0.0352	0.1287	0.1522
Brugia malayi	cytoplasmic intermediate filament protein	0.0059	0.0073	0.0087
Echinococcus multilocularis	isocitrate dehydrogenase	0.0065	0.0097	0.0097
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0042	0.0004	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0064	0.0096	0.0096
Loa Loa (eye worm)	carboxylesterase	0.0352	0.1287	0.1522
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.0097	0.2795
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0122	0.0335	0.2577
Echinococcus multilocularis	GPCR, family 2	0.0064	0.0096	0.0096
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.011	0.0285	0.0337
Brugia malayi	Latrophilin receptor protein 2	0.0064	0.0096	0.0113
Brugia malayi	Carboxylesterase family protein	0.2086	0.8455	1
Echinococcus multilocularis	lamin dm0	0.011	0.0285	0.0285
Echinococcus granulosus	lamin dm0	0.011	0.0285	0.0337
Trichomonas vaginalis	spcc417.12 protein, putative	0.0352	0.1287	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0352	0.1287	0.1287
Echinococcus multilocularis	muscleblind protein	0.0159	0.0485	0.0485
Echinococcus granulosus	acetylcholinesterase	0.2086	0.8455	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0065	0.0097	0.2795
Trypanosoma cruzi	PAB1-binding protein , putative	0.0102	0.0251	0.7465
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0046	0.0018	0.0022
Schistosoma mansoni	BC026374 protein (S09 family)	0.0352	0.1287	0.1522
Loa Loa (eye worm)	hypothetical protein	0.0352	0.1287	0.1522
Brugia malayi	Carboxylesterase family protein	0.0352	0.1287	0.1522
Brugia malayi	intermediate filament protein	0.011	0.0285	0.0337
Echinococcus granulosus	thioredoxin glutathione reductase	0.0122	0.0335	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0352	0.1287	0.1522
Echinococcus multilocularis	neuropeptide s receptor	0.1908	0.7719	0.7719
Loa Loa (eye worm)	hypothetical protein	0.0297	0.1056	0.1249
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0041	0.0048
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2086	0.8455	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0042	0.0004	0.0005
Schistosoma mansoni	hypothetical protein	0.0101	0.0246	0.0292
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0065	0.0097	0.2795
Schistosoma mansoni	hypothetical protein	0.0879	0.3465	0.4099
Schistosoma mansoni	hypothetical protein	0.0064	0.0096	0.0113
Brugia malayi	Isocitrate dehydrogenase	0.0065	0.0097	0.0114
Onchocerca volvulus		0.0352	0.1287	1
Brugia malayi	hypothetical protein	0.0256	0.0889	0.1052
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0204	0.0671	0.0794
Brugia malayi	Intermediate filament tail domain containing protein	0.011	0.0285	0.0337
Schistosoma mansoni	lamin	0.011	0.0285	0.0337
Loa Loa (eye worm)	hypothetical protein	0.0256	0.0889	0.1052
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0485	0.0574
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0212	0.0212
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0064	0.0096	0.0113
Brugia malayi	MH2 domain containing protein	0.0606	0.2336	0.2763
Schistosoma mansoni	hypothetical protein	0.0139	0.0405	0.0479
Plasmodium falciparum	glutathione reductase	0.0122	0.0335	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0042	0.0004	0.0004
Loa Loa (eye worm)	acetylcholinesterase 1	0.2086	0.8455	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0352	0.1287	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0064	0.0096	0.0096
Leishmania major	trypanothione reductase	0.0122	0.0335	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0065	0.0097	0.0114
Echinococcus multilocularis	geminin	0.0879	0.3465	0.3465
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0101	0.0246	0.0292
Plasmodium falciparum	thioredoxin reductase	0.0122	0.0335	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.0212	0.025
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.0097	0.0097
Schistosoma mansoni	hypothetical protein	0.0064	0.0096	0.0113
Brugia malayi	hypothetical protein	0.0352	0.1287	0.1522
Schistosoma mansoni	memapsin-2 (A01 family)	0.0418	0.1559	0.1844
Echinococcus granulosus	survival motor neuron protein 1	0.0495	0.1875	0.2218
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0041	0.0048
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0065	0.0097	0.072
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0352	0.1287	0.1522
Loa Loa (eye worm)	hypothetical protein	0.011	0.0285	0.0337
Echinococcus granulosus	acetylcholinesterase	0.2086	0.8455	1
Leishmania major	hypothetical protein, conserved	0.0102	0.0251	0.7465
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0042	0.0004	0.0005
Brugia malayi	Muscleblind-like protein	0.0159	0.0485	0.0574
Toxoplasma gondii	isocitrate dehydrogenase	0.0065	0.0097	0.2795
Brugia malayi	Carboxylesterase family protein	0.0352	0.1287	0.1522
Echinococcus granulosus	BC026374 protein S09 family	0.0352	0.1287	0.1522
Echinococcus multilocularis	muscleblind protein 1	0.0159	0.0485	0.0485
Echinococcus granulosus	carboxylesterase 5A	0.2086	0.8455	1
Echinococcus granulosus	neuropeptide receptor A26	0.1908	0.7719	0.913
Loa Loa (eye worm)	intermediate filament protein	0.011	0.0285	0.0337
Schistosoma mansoni	hypothetical protein	0.0879	0.3465	0.4099
Plasmodium falciparum	ataxin-2 like protein, putative	0.0102	0.0251	0.7465
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0042	0.0004	0.0005
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0212	0.025
Loa Loa (eye worm)	hypothetical protein	0.0352	0.1287	0.1522
Brugia malayi	Carboxylesterase family protein	0.2086	0.8455	1
Schistosoma mansoni	hypothetical protein	0.0064	0.0096	0.0113
Plasmodium vivax	glutathione reductase, putative	0.0122	0.0335	1
Onchocerca volvulus		0.011	0.0285	0.0368
Mycobacterium ulcerans	carboxylesterase, LipT	0.0352	0.1287	1
Echinococcus granulosus	lamin	0.011	0.0285	0.0337
Echinococcus multilocularis	acetylcholinesterase	0.2086	0.8455	0.8455
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0042	0.0004	0.5
Loa Loa (eye worm)	thioredoxin reductase	0.0122	0.0335	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0251	0.0297
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0212	0.025
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0212	0.025
Treponema pallidum	NADH oxidase	0.0042	0.0004	0.5
Brugia malayi	hypothetical protein	0.0066	0.0102	0.012
Loa Loa (eye worm)	carboxylesterase	0.0352	0.1287	0.1522
Schistosoma mansoni	intermediate filament proteins	0.011	0.0285	0.0337
Echinococcus multilocularis	neuropeptide receptor A26	0.1908	0.7719	0.7719
Onchocerca volvulus		0.0352	0.1287	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0204	0.0671	0.0794
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.0097	0.0097
Echinococcus multilocularis	survival motor neuron protein 1	0.0495	0.1875	0.1875
Brugia malayi	glutathione reductase	0.0122	0.0335	0.0396
Trypanosoma cruzi	PAB1-binding protein , putative	0.0102	0.0251	0.7465
Brugia malayi	latrophilin 2 splice variant baaae	0.0139	0.0405	0.0479
Brugia malayi	hypothetical protein	0.0102	0.0251	0.0297
Echinococcus granulosus	muscleblind protein	0.0159	0.0485	0.0574
Loa Loa (eye worm)	hypothetical protein	0.0352	0.1287	0.1522
Loa Loa (eye worm)	hypothetical protein	0.0108	0.0276	0.0327
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0352	0.1287	0.1522
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0352	0.1287	0.1287
Trypanosoma brucei	trypanothione reductase	0.0122	0.0335	1
Brugia malayi	Carboxylesterase family protein	0.0352	0.1287	0.1522
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0064	0.0096	0.0113
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0053	0.0049	0.0058
Loa Loa (eye worm)	MH2 domain-containing protein	0.0606	0.2336	0.2763
Trypanosoma cruzi	trypanothione reductase, putative	0.0122	0.0335	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0352	0.1287	0.1287
Onchocerca volvulus		0.0352	0.1287	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.0097	0.0097
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0042	0.0004	0.5
Loa Loa (eye worm)	carboxylesterase	0.2086	0.8455	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.0097	0.2795
Loa Loa (eye worm)	hypothetical protein	0.0352	0.1287	0.1522
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0065	0.0097	0.0114
Plasmodium falciparum	ataxin-2 like protein, putative	0.0102	0.0251	0.7465
Plasmodium vivax	thioredoxin reductase, putative	0.0122	0.0335	1
Schistosoma mansoni	acetylcholinesterase	0.0352	0.1287	0.1522
Brugia malayi	Carboxylesterase family protein	0.0352	0.1287	0.1522
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0065	0.0097	0.2795
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0042	0.0004	0.5
Schistosoma mansoni	gliotactin	0.0352	0.1287	0.1522
Schistosoma mansoni	hypothetical protein	0.0046	0.0018	0.0022
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0065	0.0097	0.2795
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0065	0.0097	0.0097
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0059	0.0073	0.0087
Loa Loa (eye worm)	hypothetical protein	0.2086	0.8455	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0046	0.0018	0.0018
Toxoplasma gondii	isocitrate dehydrogenase	0.0065	0.0097	0.2795
Loa Loa (eye worm)	hypothetical protein	0.0256	0.0889	0.1052
Onchocerca volvulus	Huntingtin homolog	0.0256	0.0889	0.6178
Echinococcus multilocularis	carboxylesterase 5A	0.2086	0.8455	0.8455
Toxoplasma gondii	LsmAD domain-containing protein	0.0102	0.0251	0.7465
Loa Loa (eye worm)	transcription factor SMAD2	0.0606	0.2336	0.2763
Schistosoma mansoni	hypothetical protein	0.0064	0.0096	0.0113
Loa Loa (eye worm)	hypothetical protein	0.0352	0.1287	0.1522
Onchocerca volvulus	Huntingtin homolog	0.0256	0.0889	0.6178
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0053	0.0049	0.0049
Onchocerca volvulus		0.0297	0.1056	0.7782
Echinococcus granulosus	neuroligin	0.0352	0.1287	0.1522
Echinococcus multilocularis	acetylcholinesterase	0.2086	0.8455	0.8455
Plasmodium vivax	ataxin-2 like protein, putative	0.0102	0.0251	0.7465
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0405	0.0479
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0352	0.1287	1
Onchocerca volvulus		0.0352	0.1287	1
Brugia malayi	hypothetical protein	0.0495	0.1875	0.2218
Brugia malayi	hypothetical protein	0.0297	0.1056	0.1249
Echinococcus granulosus	GPCR family 2	0.0064	0.0096	0.0113
Echinococcus granulosus	intermediate filament protein	0.011	0.0285	0.0337
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0352	0.1287	0.1522
Brugia malayi	Thioredoxin reductase	0.0122	0.0335	0.0396
Onchocerca volvulus		0.0352	0.1287	1
Loa Loa (eye worm)	hypothetical protein	0.0495	0.1875	0.2218
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0204	0.0671	0.0794
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0096	0.0113
Echinococcus multilocularis	neuroligin	0.0352	0.1287	0.1287
Loa Loa (eye worm)	hypothetical protein	0.0204	0.0671	0.0794
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0212	0.025
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0064	0.0096	0.0113
Echinococcus granulosus	geminin	0.0879	0.3465	0.4099
Toxoplasma gondii	thioredoxin reductase	0.0122	0.0335	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0212	0.025
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.0097	0.2795
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0352	0.1287	0.1522
Schistosoma mansoni	lamin	0.011	0.0285	0.0337
Echinococcus granulosus	neuropeptide s receptor	0.1908	0.7719	0.913
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0042	0.0004	0.5
Echinococcus multilocularis	musashi	0.011	0.0285	0.0285
Trypanosoma brucei	PAB1-binding protein , putative	0.0102	0.0251	0.7465
Echinococcus granulosus	para nitrobenzyl esterase	0.0352	0.1287	0.1522
Echinococcus multilocularis	lamin	0.011	0.0285	0.0285
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.0212	0.025
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0122	0.0335	0.0335
Loa Loa (eye worm)	glutathione reductase	0.0122	0.0335	0.0396
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0352	0.1287	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0352	0.1287	0.1522
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0065	0.0097	0.0114
Onchocerca volvulus		0.011	0.0285	0.0368
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0049	0.0058
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0212	0.0212
Loa Loa (eye worm)	hypothetical protein	0.2086	0.8455	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0485	0.0574
Brugia malayi	isocitrate dehydrogenase	0.0065	0.0097	0.0114

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2 nM	Inhibition of binding of 1 nM N6-[3H]-cyclohexyladenosine to adenosine A1 receptor on rat cerebral cortical membranes.	ChEMBL.	2993623

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: 136314

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 35219