TDR Targets

Basic information

Technical information

TDR Targets ID: 1380817
Name: 2-[[4-amino-5-nitro-6-(phenylmethylamino)pyri midin-2-yl]amino]ethanol
MW: 304.305 | Formula: C13H16N6O3
H donors: 4 H acceptors: 5 LogP: 2.23 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OCCNc1nc(NCc2ccccc2)c(c(n1)N)[N+](=O)[O-]
InChi: 1S/C13H16N6O3/c14-11-10(19(21)22)12(18-13(17-11)15-6-7-20)16-8-9-4-2-1-3-5-9/h1-5,20H,6-8H2,(H4,14,15,16,17,18)
InChiKey: DRYYUHPNLBJCIQ-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

2-[[4-amino-5-nitro-6-(phenylmethylamino)-2-pyrimidinyl]amino]ethanol
2-[[4-amino-6-(benzylamino)-5-nitro-pyrimidin-2-yl]amino]ethanol
ZINC05069861
STOCK3S-89280

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No 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_132352	All targets in OG5_132352
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0035	0.0113
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.1903	0.1903
Echinococcus multilocularis	muscleblind protein	0.018	1	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0107	0.5565	0.8844
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0016	0.0035	0.0056
Trypanosoma cruzi	metallo- peptidase, Clan M- Family M48	0.0068	0.3148	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0016	0.0035	0.0113
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0202	0.0202
Plasmodium falciparum	thioredoxin reductase	0.0016	0.0035	0.0186
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0016	0.0035	0.0186
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0202	0.0202
Plasmodium vivax	glutathione reductase, putative	0.0047	0.1903	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0202	0.0247
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0016	0.0035	0.0113
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0016	0.0035	0.5
Toxoplasma gondii	CAAX metallo endopeptidase	0.0068	0.3148	1
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0202	0.0202
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.1903	0.1903
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0202	0.0202
Schistosoma mansoni	hypothetical protein	0.0019	0.0202	0.0247
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1544	0.1544
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0119	0.6293	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0016	0.0035	0.0113
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0016	0.0035	0.0186
Trypanosoma brucei	metallo- peptidase, Clan M- Family M48	0.0068	0.3148	1
Plasmodium falciparum	thioredoxin reductase	0.0047	0.1903	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0035	0.0113
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0.0035	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0022	0.04	0.1173
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0016	0.0035	0.0035
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0035	0.0113
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0016	0.0035	0.0035
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.1903	0.1903
Trichomonas vaginalis	Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase	0.0068	0.3148	1
Onchocerca volvulus		0.0094	0.4742	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0035	0.0113
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0202	0.0202
Loa Loa (eye worm)	hypothetical protein	0.018	1	1
Treponema pallidum	NADH oxidase	0.0016	0.0035	0.5
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0035	0.5
Trypanosoma brucei	trypanothione reductase	0.0047	0.1903	0.6047
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0094	0.4742	0.581
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.1683	0.1683
Loa Loa (eye worm)	hypothetical protein	0.006	0.2701	0.2701
Leishmania major	trypanothione reductase	0.0047	0.1903	0.6047
Brugia malayi	Thioredoxin reductase	0.0047	0.1903	0.1903
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0016	0.0035	0.0113
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0016	0.0035	0.0035
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0035	0.0113
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0035	0.0113
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.2701	0.2701
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.1683	0.2063
Echinococcus granulosus	muscleblind protein	0.018	1	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0107	0.5565	0.8844
Schistosoma mansoni	hypothetical protein	0.0019	0.0202	0.0247
Plasmodium falciparum	glutathione reductase	0.0047	0.1903	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0119	0.6293	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0016	0.0035	0.0186
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0016	0.0035	0.0186
Schistosoma mansoni	hypothetical protein	0.0043	0.1683	0.2063
Trypanosoma cruzi	trypanothione reductase, putative	0.0047	0.1903	0.6047
Entamoeba histolytica	CAAX prenyl protease, putative	0.0068	0.3148	1
Trichomonas vaginalis	Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase	0.0068	0.3148	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.1683	0.1683
Mycobacterium tuberculosis	Probable oxidoreductase	0.0119	0.6293	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0202	0.0202
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0035	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0094	0.4742	0.581
Mycobacterium tuberculosis	Probable dehydrogenase	0.0107	0.5565	0.8844
Echinococcus multilocularis	caax prenyl protease 1	0.0068	0.3148	0.3148
Brugia malayi	Trypsin family protein	0.0094	0.4742	0.4742
Toxoplasma gondii	NADPH-glutathione reductase	0.0016	0.0035	0.0113
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0035	0.0113
Echinococcus granulosus	caax prenyl protease 1	0.0068	0.3148	0.3148
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0035	0.0113
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0016	0.0035	0.0113
Echinococcus granulosus	GPCR family 2	0.0019	0.0202	0.0202
Trypanosoma cruzi	trypanothione reductase, putative	0.0016	0.0035	0.0113
Brugia malayi	glutathione reductase	0.0047	0.1903	0.1903
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0107	0.5565	0.8844
Plasmodium falciparum	glutathione reductase	0.0016	0.0035	0.0186
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0047	0.1903	0.3025
Schistosoma mansoni	hypothetical protein	0.0041	0.1544	0.1892
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0016	0.0035	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0022	0.04	0.1173
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0016	0.0035	0.5
Loa Loa (eye worm)	peptidase family M48 containing protein	0.0068	0.3148	0.3148
Plasmodium vivax	thioredoxin reductase, putative	0.0047	0.1903	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0107	0.5565	0.8844
Leishmania major	CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48	0.0068	0.3148	1
Toxoplasma gondii	thioredoxin reductase	0.0047	0.1903	0.6047
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.2701	0.2701
Echinococcus multilocularis	muscleblind protein 1	0.018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.4742	0.4742
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0016	0.0035	0.0113
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0016	0.0035	0.5
Trypanosoma cruzi	CAAX prenyl protease 1, putative	0.0068	0.3148	1
Schistosoma mansoni	farnesylated-protein converting enzyme 1 (M48 family)	0.0068	0.3148	0.3857
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1544	0.1544
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.2701	0.2701
Brugia malayi	hypothetical protein	0.0043	0.1683	0.1683
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0016	0.0035	0.0113
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0016	0.0035	0.0043
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0202	0.0202
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0202	0.0202
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0119	0.6293	1
Loa Loa (eye worm)	hypothetical protein	0.018	1	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0202	0.0247
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0202	0.0202
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0035	0.0113
Brugia malayi	Peptidase family M48 containing protein	0.0068	0.3148	0.3148
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0035	0.0113
Loa Loa (eye worm)	glutathione reductase	0.0047	0.1903	0.1903
Mycobacterium tuberculosis	Probable reductase	0.0107	0.5565	0.8844
Loa Loa (eye worm)	hypothetical protein	0.0094	0.4742	0.4742

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	8.9125 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	16.3601 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference

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: CHEMBL1507281

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1380817