TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 264.28 | Formula: C12H16N4O3
H donors: 3 H acceptors: 4 LogP: 0.03 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H]1O[C@@H](C[C@@H]1O)n1ccc2c1nc(C)nc2N
InChi: 1S/C12H16N4O3/c1-6-14-11(13)7-2-3-16(12(7)15-6)10-4-8(18)9(5-17)19-10/h2-3,8-10,17-18H,4-5H2,1H3,(H2,13,14,15)/t8-,9-,10-/m1/s1
InChiKey: LDNDODQBCHXFEA-OPRDCNLKSA-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
Entamoeba histolytica	P-glycoprotein-1	0.012	1	1
Schistosoma mansoni	multidrug resistance protein	0.0038	0.2684	0.2684
Trypanosoma cruzi	ABC transporter, mitochondrial, putative	0.0038	0.2684	0.5
Trichomonas vaginalis	ABC transporter, putative	0.012	1	1
Trichomonas vaginalis	abcb9, putative	0.012	1	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0038	0.2684	0.2446
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.012	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.012	1	1
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0038	0.2684	0.2684
Echinococcus multilocularis	ATP binding cassette sub family B	0.0038	0.2684	0.2446
Echinococcus multilocularis	roundabout 2	0.0017	0.0874	0.0577
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.012	1	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.9884	0.988
Echinococcus multilocularis	ATP binding cassette sub family B	0.0119	0.9884	0.988
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.012	1	1
Entamoeba histolytica	multidrug resistance protein, putative	0.0038	0.2684	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2684	0.2446
Brugia malayi	ABC transporter family protein	0.012	1	1
Echinococcus granulosus	roundabout 2	0.0017	0.0874	0.0577
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.012	1	1
Loa Loa (eye worm)	hypothetical protein	0.012	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.012	1	1
Loa Loa (eye worm)	ABC transporter	0.0038	0.2684	0.2446
Trichomonas vaginalis	ABC transporter, putative	0.012	1	1
Trichomonas vaginalis	ABC transporter, putative	0.012	1	1
Echinococcus granulosus	twitchin	0.0014	0.0561	0.0254
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0015	0.0716	0.0414
Loa Loa (eye worm)	ABC transporter	0.0038	0.2684	0.2446
Entamoeba histolytica	ABC transporter, putative	0.0038	0.2684	0.0156
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0015	0.0716	0.0414
Schistosoma mansoni	smdr1	0.0038	0.2684	0.2684
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0038	0.2684	0.0156
Schistosoma mansoni	multidrug resistance protein	0.0036	0.2568	0.2568
Echinococcus multilocularis	ATP binding cassette sub family B	0.0038	0.2684	0.2446
Entamoeba histolytica	P-glycoprotein-2	0.012	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.012	1	1
Schistosoma mansoni	smdr2	0.012	1	1
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0038	0.2684	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.012	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0038	0.2684	0.0156
Echinococcus multilocularis	neuroglian	0.0014	0.0561	0.0254
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0038	0.2684	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.012	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.012	1	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.012	1	0.5
Entamoeba histolytica	P-glycoprotein-2, putative	0.012	1	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.012	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0036	0.2568	0.2327
Brugia malayi	ABC transporter transmembrane region family protein	0.0038	0.2684	0.2446
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.012	1	1
Echinococcus multilocularis		0.0038	0.2684	0.2446
Trichomonas vaginalis	abcb9, putative	0.012	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.012	1	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.012	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0629	0.0324
Schistosoma mansoni	multidrug resistance protein	0.012	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.012	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.012	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.012	1	1
Brugia malayi	hypothetical protein	0.0038	0.2684	0.2446
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2684	0.2446
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.012	1	1
Schistosoma mansoni	cell adhesion molecule	0.0014	0.0629	0.0629
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0038	0.2684	0.5
Schistosoma mansoni	multidrug resistance protein	0.0038	0.2684	0.2684
Trichomonas vaginalis	taga, putative	0.012	1	1
Plasmodium falciparum	multidrug resistance protein 1	0.012	1	1
Schistosoma mansoni	ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6)	0.0036	0.2568	0.2568
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0038	0.2684	0.5
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0038	0.2684	0.2446
Schistosoma mansoni	nephrin	0.0014	0.0561	0.0561
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2568	0.2327
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0011	0.0315	0.0315
Echinococcus multilocularis	ATP binding cassette sub family B	0.0038	0.2684	0.2446
Schistosoma mansoni	vesicular amine transporter	0.0011	0.0315	0.0315
Brugia malayi	ABC transporter	0.0036	0.2568	0.2327
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0038	0.2684	0.5
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0038	0.2684	0.5
Trypanosoma brucei	p-glycoprotein	0.0038	0.2684	0.5
Trichomonas vaginalis	abcb9, putative	0.012	1	1
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.012	1	1
Schistosoma mansoni	multidrug resistance protein	0.0038	0.2684	0.2684
Echinococcus multilocularis	multidrug resistance protein 1	0.0084	0.6785	0.6681
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.012	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.012	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0084	0.6785	0.6681
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0038	0.2684	0.5
Echinococcus granulosus	multidrug resistance associated protein 1	0.0038	0.2684	0.2446
Brugia malayi	multidrug resistance related protein 1	0.0038	0.2684	0.2446
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.012	1	1
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0038	0.2684	0.2446
Loa Loa (eye worm)	ABC transporter	0.0038	0.2684	0.2446
Trypanosoma brucei	multidrug resistance protein E	0.0038	0.2684	0.5
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0119	0.9884	0.988
Entamoeba histolytica	P-glycoprotein 5, putative	0.012	1	1
Brugia malayi	ABC transporter	0.0038	0.2684	0.2446
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0038	0.2684	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.012	1	1
Trypanosoma cruzi	ABC transporter of the mitochondrion, putative	0.0038	0.2684	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.012	1	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.012	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.012	1	1
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.012	1	1
Schistosoma mansoni	multidrug resistance protein	0.0038	0.2684	0.2684
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0038	0.2684	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.012	1	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0038	0.2684	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.012	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.012	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0874	0.0577
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0038	0.2684	0.2446
Loa Loa (eye worm)	hypothetical protein	0.012	1	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0038	0.2684	0.2446
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.012	1	1
Trichomonas vaginalis	ABC transporter, putative	0.012	1	1
Brugia malayi	ABC transporter family protein	0.0038	0.2684	0.2446
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0038	0.2684	0.2446
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0038	0.2684	0.5
Giardia lamblia	MRP-like ABC transporter	0.0038	0.2684	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.2684	0.2446
Brugia malayi	P-glycoprotein-like protein	0.0038	0.2684	0.2446
Brugia malayi	ABC transporter family protein	0.0038	0.2684	0.2446
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0038	0.2684	0.0156
Trypanosoma brucei	ABC transporter of the mitochondrion, putative	0.0038	0.2684	0.5
Echinococcus granulosus	ATP binding cassette sub family B	0.0038	0.2684	0.2446
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0038	0.2684	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.012	1	1
Brugia malayi	ABC transporter family protein	0.0038	0.2684	0.2446
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0038	0.2684	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0084	0.6785	0.6681
Schistosoma mansoni	multidrug resistance protein	0.0038	0.2684	0.2684
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0038	0.2684	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.012	1	1
Trypanosoma brucei	ABC transporter, mitochondrial, putative	0.0038	0.2684	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.0038	0.2684	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.012	1	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0036	0.2568	0.2327
Entamoeba histolytica	P-glyco protein 6, putative	0.012	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.012	1	1
Entamoeba histolytica	P-glycoprotein 6, putative	0.0038	0.2684	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0874	0.0577
Entamoeba histolytica	hypothetical protein	0.0038	0.2684	0.0156
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.012	1	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0038	0.2684	0.2446
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.012	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0084	0.6785	0.5674
Plasmodium vivax	multidrug resistance protein 1, putative	0.012	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.012	1	1
Entamoeba histolytica	P-glycoprotein-5	0.012	1	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0038	0.2684	0.5
Echinococcus granulosus	multidrug resistance associated protein 7	0.0038	0.2684	0.2446
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0014	0.0629	0.0324
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.012	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0038	0.2684	0.0156
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.012	1	1
Echinococcus granulosus	neuroglian	0.0014	0.0561	0.0254
Entamoeba histolytica	P-glycoprotein-2	0.012	1	1
Giardia lamblia	ABC transporter, putative	0.0038	0.2684	1
Schistosoma mansoni	multidrug resistance protein	0.012	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.012	1	1
Entamoeba histolytica	P-glycoprotein 6, putative	0.0038	0.2684	0.0156
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.012	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0038	0.2684	0.0156
Onchocerca volvulus		0.012	1	0.5
Leishmania major	p-glycoprotein	0.012	1	1
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0011	0.0315	0.0315
Schistosoma mansoni	multidrug resistance protein	0.012	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2568	0.2327

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.00092 M	In vitro antiviral activity was tested against, measles virus	ChEMBL.	2995666
ED50 (functional)	= 0.0016 M	In vitro antiviral activity was tested against, herpes simplex type 2 virus (HSV-2)	ChEMBL.	2995666
ED50 (functional)	= 0.0031 M	In vitro antiviral activity was tested against, vaccinia virus (VV)	ChEMBL.	2995666
ED50 (functional)	> 0.005 M	In vitro antiviral activity was tested against, parainfluenza type 3 (Para 3) virus	ChEMBL.	2995666
Toxic level (ADMET)	= 0.0016 M	Toxic level of the compound was evaluated	ChEMBL.	2995666

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: 148930

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 47293