TDR Targets

Basic information

Technical information

TDR Targets ID: 28599
Name: [(Z)-4-(4-amino-2-oxopyrimidin-1-yl)but-2-eno xy]methylphosphonic acid
MW: 275.198 | Formula: C9H14N3O5P
H donors: 3 H acceptors: 4 LogP: -2.68 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Nc1ccn(c(=O)n1)C/C=C\COCP(=O)(O)O
InChi: 1S/C9H14N3O5P/c10-8-3-5-12(9(13)11-8)4-1-2-6-17-7-18(14,15)16/h1-3,5H,4,6-7H2,(H2,10,11,13)(H2,14,15,16)/b2-1-
InChiKey: SVMHTAMQZBOXIO-UPHRSURJSA-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

[(Z)-4-(4-amino-2-oxo-pyrimidin-1-yl)but-2-enoxy]methylphosphonic acid
[(Z)-4-(4-amino-2-oxo-1-pyrimidinyl)but-2-enoxy]methylphosphonic acid
[(Z)-4-(4-azanyl-2-oxo-pyrimidin-1-yl)but-2-enoxy]methylphosphonic acid
[(Z)-4-(4-amino-2-keto-pyrimidin-1-yl)but-2-enoxy]methylphosphonic acid
1-[(Z-4-[Phosphonomethoxy]-but-2-en-1-yl]cytosine, ammonium salt
AIDS-087779
AIDS087779

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)	hypothetical protein	0.0046	0.0044	0.0044
Schistosoma mansoni	calcium-activated potassium channel	0.0891	0.949	0.9487
Schistosoma mansoni	hypothetical protein	0.0168	0.1412	0.1374
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39A	0.0046	0.0044	0.0221
Trypanosoma brucei	telomerase reverse transcriptase	0.0083	0.0463	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 17	0.0046	0.0044	0.0221
Mycobacterium ulcerans	transmembrane cation transporter	0.0046	0.0044	0.5
Loa Loa (eye worm)	TWK-28 protein	0.0046	0.0044	0.0044
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0312	0.3021	0.299
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Echinococcus multilocularis	serotonin receptor	0.0137	0.1071	0.1031
Schistosoma mansoni	hypothetical protein	0.0936	1	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0083	0.0463	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 24	0.0046	0.0044	0.0221
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 45	0.0046	0.0044	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Plasmodium falciparum	telomerase reverse transcriptase	0.0083	0.0463	1
Echinococcus multilocularis	serotonin receptor	0.0137	0.1071	0.1031
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 13	0.0046	0.0044	0.0221
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0051	0.0108	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0325	0.317	0.3139
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 21	0.0046	0.0044	0.0221
Leishmania major	telomerase reverse transcriptase, putative	0.0083	0.0463	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.0046	0.0044	0.0044
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.0046	0.0044	0.0044
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0083	0.0463	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	TWK-7 protein	0.0046	0.0044	0.0044
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.0046	0.0044	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Schistosoma mansoni	serine-rich repeat protein	0.0168	0.1412	0.1374
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0421	0.4243	0.4243
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0047	0.0064	0.002
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.0046	0.0044	0.5
Brugia malayi	Cache domain containing protein	0.0144	0.1143	0.5697
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0083	0.0463	1
Brugia malayi	hypothetical protein	0.0046	0.0044	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0137	0.1071	0.1071
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0715	0.7528	0.7517
Loa Loa (eye worm)	hypothetical protein	0.0936	1	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.0046	0.0044	0.0221
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0046	0.0044	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.0046	0.0044	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0108	0.0108
Schistosoma mansoni	calcium-activated potassium channel	0.0936	1	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 7	0.0046	0.0044	0.0221
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog	0.0046	0.0044	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 28	0.0046	0.0044	0.0221
Echinococcus multilocularis	small conductance calcium activated potassium	0.0936	1	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog	0.0046	0.0044	0.0221
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 5	0.0046	0.0044	0.0221
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0051	0.0108	0.0064
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0325	0.317	0.3139
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Schistosoma mansoni	amine GPCR	0.0353	0.3481	0.3452
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39B	0.0046	0.0044	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0304	0.2937	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Toxoplasma gondii	RNA-directed DNA polymerase	0.0083	0.0463	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0046	0.0044	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 12	0.0046	0.0044	0.0221
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0715	0.7528	0.7517
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 35	0.0046	0.0044	0.0221
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0137	0.1071	0.1031
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0137	0.1071	0.1071
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0046	0.0044	0.5
Brugia malayi	Telomerase reverse transcriptase	0.0221	0.2007	1
Echinococcus granulosus	biogenic amine 5HT receptor	0.0137	0.1071	0.1031
Loa Loa (eye worm)	uncoordinated protein 58	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Mycobacterium ulcerans	ion transport protein	0.0046	0.0044	0.5
Loa Loa (eye worm)	hypothetical protein	0.0144	0.1143	0.1143
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0157	0.1292	0.1253
Brugia malayi	hypothetical protein	0.0046	0.0044	0.0221
Giardia lamblia	Telomerase catalytic subunit	0.0083	0.0463	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Brugia malayi	Twik (KCNK-like) family of potasium channels, alpha subunit 40	0.0046	0.0044	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0469	0.4781	0.4781
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0046	0.0044	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0046	0.0044	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	> 100 uM	Cytotoxic concentration required to reduce the viability of MT-4 cells	ChEMBL.	No reference
CC50 (functional)	> 100 uM	Cytotoxic concentration required to reduce the viability of MT-4 cells	ChEMBL.	No reference
CC50 (functional)	> 250 uM	The lowest concentration of compound producing overt cytotoxicity in virus-free vero cell cultures	ChEMBL.	No reference
CC50 (functional)	> 250 uM	The lowest concentration of compound producing overt cytotoxicity in virus-free MRC-5 cell cultures	ChEMBL.	No reference
CC50 (functional)	> 250 uM	The lowest concentration of compound producing overt cytotoxicity in virus-free MRC-5 cell cultures	ChEMBL.	No reference
EC50 (functional)	> 100 uM	Concentration required to inhibit HIV-1-induced cytopathic effect by 50% in MT-4 cells	ChEMBL.	No reference
EC50 (functional)	> 100 uM	Concentration required to inhibit p24 viral antigen production by 50% in C-8166 cells	ChEMBL.	No reference
EC50 (functional)	> 100 uM	Concentration required to inhibit HIV-1-induced cytopathic effect by 50% in MT-4 cells	ChEMBL.	No reference
EC50 (functional)	> 100 uM	Concentration required to inhibit p24 viral antigen production by 50% in C-8166 cells	ChEMBL.	No reference
EC50 (functional)	> 250 uM	Anti-herpes virus activity of the compound was evaluated against Herpes simplex virus type 1 (HSV-1,strain HF) grown in Vero cells	ChEMBL.	No reference
EC50 (functional)	> 250 uM	Anti-herpes virus activity of the compound was evaluated against Herpes simplex virus type 2 (HSV-2,strain G) grown in Vero cells	ChEMBL.	No reference
EC50 (functional)	> 250 uM	Anti-herpes virus activity of the compound was evaluated against human cytomegalovirus (HCMV,strain AD-169) grown in MRC-5 cells	ChEMBL.	No reference
EC50 (functional)	> 250 uM	Anti-herpes virus activity of the compound was evaluated against human cytomegalovirus (HCMV,strain AD-169) grown in MRC-5 cells	ChEMBL.	No reference
ED50 (functional)	NA 0 uM	Anti HIV-l activity in infected MT-4 cells cultures; NA is NO Activity	ChEMBL.	7525958

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

PubChem: 6475477

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 28599