TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 385.417 | Formula: C19H23N5O4
H donors: 4 H acceptors: 6 LogP: 1.08 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCCc1ccc(cc1)C
InChi: 1S/C19H23N5O4/c1-11-2-4-12(5-3-11)6-7-20-17-14-18(22-9-21-17)24(10-23-14)19-16(27)15(26)13(8-25)28-19/h2-5,9-10,13,15-16,19,25-27H,6-8H2,1H3,(H,20,21,22)
InChiKey: WWZTVVGXJMDNAD-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	ecdysone induced protein 78C	0.0041	0.0109	0.0358
Treponema pallidum	hemolysin (tlyC)	0.0026	0.0017	0.5
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0263	0.1482	0.5673
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0443	0.2601	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0041	0.0109	0.0093
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0041	0.0109	0.0419
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0115	0.0441
Toxoplasma gondii	IMP dehydrogenas	0.0443	0.2601	1
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0017	0.0064
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0076	0.0059
Echinococcus multilocularis	Niemann Pick C1 protein	0.014	0.0723	0.0708
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0041	0.0109	0.0419
Entamoeba histolytica	hypothetical protein	0.0036	0.0076	0.1641
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0041	0.0109	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0109	0.0419
Schistosoma mansoni	hypothetical protein	0.0041	0.0105	0.0343
Brugia malayi	CBS domain containing protein	0.0026	0.0017	0.0064
Echinococcus multilocularis	Niemann Pick C1 protein	0.0098	0.0462	0.0446
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0041	0.0109	0.0093
Brugia malayi	Niemann-Pick C1 protein precursor	0.0098	0.0462	0.1777
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0109	0.0419
Mycobacterium tuberculosis	Conserved hypothetical membrane protein	0.0026	0.0017	0.0064
Leishmania major	guanosine monophosphate reductase	0.0443	0.2601	1
Trypanosoma cruzi	GMP reductase	0.0443	0.2601	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0076	0.1641
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0041	0.0109	0.0358
Brugia malayi	Voltage gated chloride channel family protein	0.0026	0.0017	0.0064
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0443	0.2601	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0105	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0017	0.0064
Mycobacterium tuberculosis	Conserved protein	0.0026	0.0017	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0115	0.0441
Schistosoma mansoni	hypothetical protein	0.0036	0.0076	0.023
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0115	0.038
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0233	0.1296	0.4983
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0417	0.2437	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0041	0.0109	0.0419
Trypanosoma cruzi	GMP reductase	0.0443	0.2601	1
Loa Loa (eye worm)	loechrig isoform VII	0.0026	0.0017	0.0064
Echinococcus multilocularis	protein patched	0.0042	0.0115	0.0098
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0041	0.0109	0.0419
Treponema pallidum	Mg2+ transport protein (mgtE)	0.0026	0.0017	0.5
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0443	0.2601	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0076	0.1641
Giardia lamblia	Manganese-dependent inorganic pyrophosphatase, putative	0.0026	0.0017	0.5
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0233	0.1296	0.4983
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.021	0.1158	0.4454
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0041	0.0109	0.0419
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0109	0.0419
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0109	0.0419
Onchocerca volvulus	Protein ultraspiracle homolog	0.0041	0.0109	0.1096
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0041	0.0109	0.0419
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0115	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0026	0.0017	0.0064
Echinococcus granulosus	Niemann Pick C1 protein	0.0098	0.0462	0.1724
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0184	0.0995	0.3826
Echinococcus granulosus	expressed conserved protein	0.0092	0.0425	0.1582
Schistosoma mansoni	nuclear hormone receptor	0.0041	0.0109	0.0358
Mycobacterium tuberculosis	Conserved hypothetical membrane protein	0.0026	0.0017	0.0064
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0443	0.2601	0.2588
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0041	0.0109	0.0419
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0041	0.0109	0.0358
Schistosoma mansoni	thyroid hormone receptor	0.0304	0.1738	0.6662
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0041	0.0109	0.0419
Leishmania major	chloride channel protein, putative	0.0026	0.0017	0.0064
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0443	0.2601	1
Schistosoma mansoni	thyroid hormone receptor	0.0304	0.1738	0.6662
Leishmania major	CBS domain protein, conserved	0.0026	0.0017	0.0064
Brugia malayi	CHE-14 protein	0.0042	0.0115	0.0441
Brugia malayi	nuclear receptor NHR-88	0.0041	0.0109	0.0419
Giardia lamblia	5-AMP-activated protein kinase, gamma-1 subunit	0.0026	0.0017	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0041	0.0109	0.0358
Chlamydia trachomatis	CBS domain-containing protein	0.0026	0.0017	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0041	0.0109	0.0419
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0041	0.0109	0.0358
Echinococcus multilocularis	FTZ F1 alpha	0.0041	0.0109	0.0093
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0041	0.0109	0.0419
Loa Loa (eye worm)	steroid hormone receptor	0.0041	0.0109	0.0419
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0041	0.0109	0.0419
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0076	0.023
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0041	0.0109	0.0419
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0443	0.2601	1
Mycobacterium tuberculosis	Conserved protein	0.0026	0.0017	0.0064
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0041	0.0109	0.0358
Leishmania major	chloride channel protein, putative	0.0026	0.0017	0.0064
Mycobacterium ulcerans	cystathionine beta-synthase	0.0026	0.0017	0.0064
Mycobacterium leprae	Probable cystathionine beta-synthase CBS (Serine sulfhydrase) (Beta-thionase) (Hemoprotein H-450)	0.0026	0.0017	0.0064
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0098	0.0462	1
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0417	0.2437	0.9373
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0041	0.0109	0.1096
Loa Loa (eye worm)	chloride channel 3	0.0026	0.0017	0.0064
Brugia malayi	chloride channel protein 7	0.0026	0.0017	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0109	0.0419
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0443	0.2601	1
Mycobacterium ulcerans	transcriptional regulator	0.0026	0.0017	0.0064
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0041	0.0109	0.0419
Onchocerca volvulus		0.0041	0.0109	0.1096
Brugia malayi	steroid hormone receptor	0.0041	0.0109	0.0419
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0115	0.038
Mycobacterium leprae	PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD)	0.021	0.1158	0.4454
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0017	0.0064
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0263	0.1482	0.1468
Mycobacterium tuberculosis	Conserved protein	0.0026	0.0017	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0017	0.0064
Chlamydia trachomatis	Mg++ transporter	0.0026	0.0017	0.5
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0017	0.0064
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0115	0.0098
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0041	0.0109	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0109	0.0419
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0462	0.1777
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0443	0.2601	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0041	0.0109	0.0419
Brugia malayi	ancient conserved domain protein 4	0.0026	0.0017	0.0064
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0041	0.0109	0.0419
Onchocerca volvulus		0.0026	0.0017	0.0166
Mycobacterium tuberculosis	Probable cystathionine beta-synthase Cbs (serine sulfhydrase) (beta-thionase) (hemoprotein H-450)	0.0026	0.0017	0.0064
Entamoeba histolytica	hypothetical protein	0.0036	0.0076	0.1641
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0443	0.2601	1
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0443	0.2601	1
Brugia malayi	hypothetical protein	0.0036	0.0076	0.0292
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0041	0.0109	0.0419
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0417	0.2437	1
Brugia malayi	loechrig isoform VII	0.0026	0.0017	0.0064
Brugia malayi	CLC chloride channel protein	0.0026	0.0017	0.0064
Loa Loa (eye worm)	GMP reductase	0.0184	0.0995	0.3826
Brugia malayi	photoreceptor-specific nuclear receptor	0.0041	0.0109	0.0419
Brugia malayi	Nuclear hormone receptor-like 1	0.0279	0.1581	0.6079
Leishmania major	hypothetical protein, conserved	0.0026	0.0017	0.0064
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.01	0.0472	0.1761
Onchocerca volvulus	Bile acid receptor homolog	0.0041	0.0109	0.1096
Chlamydia trachomatis	GutQ/KpsF family sugar-phosphate isomerase	0.0026	0.0017	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0041	0.0109	0.0358
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0041	0.0109	0.0358
Brugia malayi	ancient conserved domain protein 2	0.0026	0.0017	0.0064
Giardia lamblia	Manganese-dependent inorganic pyrophosphatase, putative	0.0026	0.0017	0.5
Trypanosoma brucei	GMP reductase	0.0443	0.2601	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0304	0.1738	0.1724
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0443	0.2601	1
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0443	0.2601	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0109	0.0419
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0076	0.023
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0041	0.0109	0.0093
Schistosoma mansoni	RAR-like nuclear receptor	0.0041	0.0109	0.0358
Brugia malayi	Nuclear hormone receptor-like 1	0.0259	0.146	0.5615
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0041	0.0109	0.0419
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0041	0.0109	0.0419
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0152	0.0135
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0041	0.0109	0.0419
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0443	0.2601	1
Loa Loa (eye worm)	hypothetical protein	0.0257	0.1446	0.5559
Giardia lamblia	Hypothetical protein	0.0026	0.0017	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0041	0.0109	0.0358
Schistosoma mansoni	retinoic acid receptor RXR	0.0041	0.0109	0.0358
Loa Loa (eye worm)	chloride channel protein 7	0.0026	0.0017	0.0064
Schistosoma mansoni	hypothetical protein	0.0041	0.0105	0.0343
Onchocerca volvulus	Putative GMP reductase	0.0184	0.0995	1
Schistosoma mansoni	patched 1	0.0042	0.0115	0.038
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0041	0.0109	0.0358
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0443	0.2601	1
Echinococcus multilocularis	expressed conserved protein	0.0092	0.0425	0.0409
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0041	0.0109	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0017	0.0064
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0026	0.0017	0.0064
Mycobacterium tuberculosis	Hypoxic response protein 1 Hrp1	0.0026	0.0017	0.0064
Mycobacterium tuberculosis	Probable conserved transmembrane alanine and leucine rich protein	0.0026	0.0017	0.0064
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0041	0.0109	0.0419
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0041	0.0109	0.0358
Echinococcus granulosus	Niemann Pick C1 protein	0.014	0.0723	0.2735
Schistosoma mansoni	hypothetical protein	0.0041	0.0105	0.0343
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0109	0.0419
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0041	0.0109	0.0419
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0041	0.0109	0.0093
Brugia malayi	nuclear hormone receptor	0.0041	0.0109	0.0419
Echinococcus multilocularis	ecdysone induced protein 78C	0.0041	0.0109	0.0093
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0184	0.0995	0.3826
Brugia malayi	GMP reductase	0.0184	0.0995	0.3826
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0173	0.0667
Schistosoma mansoni	hypothetical protein	0.0263	0.1482	0.5673
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0041	0.0109	0.0358
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0041	0.0109	0.0358
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0017	0.0064
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0259	0.146	0.5615
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0041	0.0109	0.0358
Schistosoma mansoni	coup transcription factor	0.0041	0.0109	0.0358
Brugia malayi	ecdysteroid receptor	0.0041	0.0109	0.0419
Brugia malayi	Nuclear hormone receptor-like 1	0.0259	0.146	0.5615
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0041	0.0109	0.0093

Activities

Activity type	Activity value	Assay description	Source	Reference
k' (ADMET)	= 4.76	Index of hydrophobicity (k')	ChEMBL.	3012086
MPR (binding)	= 0.46	Molar potency ratio (MPR) against adenosine A2 receptor of canine coronary artery	ChEMBL.	3012086
pka (binding)	= 3.4	Acidic dissociation constant(pKa) against A2 adenosine receptor of coronary artery	ChEMBL.	3012086

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: 392702

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 306625