Detailed information for compound 413546

Basic information

Technical information
  • TDR Targets ID: 413546
  • Name: [(2R)-1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3- hydroxypropan-2-yl]oxymethylphosphonic acid
  • MW: 280.175 | Formula: C7H13N4O6P
  • H donors: 4 H acceptors: 5 LogP: -3.55 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H](Cn1cnc(nc1=O)N)OCP(=O)(O)O
  • InChi: 1S/C7H13N4O6P/c8-6-9-3-11(7(13)10-6)1-5(2-12)17-4-18(14,15)16/h3,5,12H,1-2,4H2,(H2,8,10,13)(H2,14,15,16)/t5-/m1/s1
  • InChiKey: JEYKGEGRFZIHCQ-RXMQYKEDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1R)-1-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]-2-hydroxy-ethoxy]methylphosphonic acid
  • [(1R)-1-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]-2-hydroxyethoxy]methylphosphonic acid
  • [(2R)-1-(4-azanyl-2-oxo-1,3,5-triazin-1-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid
  • [(1R)-1-[(4-amino-2-keto-s-triazin-1-yl)methyl]-2-hydroxy-ethoxy]methylphosphonic acid
  • [(2R)-1-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxy-propan-2-yl]oxymethylphosphonic acid
  • AIDS-472742
  • AIDS472742
  • Phosphonic acid, [[(1R)-2-(4-amino-2-oxo-1,3,5-triazin-1(2H)-yl)-1-(hydroxymethyl)ethoxy]methyl]-

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0052 0.0177 0.121
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0052 0.0177 0.5
Schistosoma mansoni uridine phosphorylase 0.0371 1 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0054 0.0231 0.0203
Echinococcus granulosus purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Toxoplasma gondii phosphorylase family protein 0.0052 0.0177 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0054 0.0231 0.0203
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1462 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Treponema pallidum pfs protein (pfs) 0.0052 0.0177 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Echinococcus granulosus purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Toxoplasma gondii Purine nucleoside phosphorylase 0.0052 0.0177 0.5
Echinococcus multilocularis uridine phosphorylase 1 0.0371 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0052 0.0177 0.121
Loa Loa (eye worm) MBCTL1 0.0054 0.0231 0.0203
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1462 1
Loa Loa (eye worm) uridine phosphorylase 0.0371 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0187 0.4328 0.4311
Mycobacterium tuberculosis Hypothetical protein 0.0052 0.0177 0.5
Mycobacterium leprae probable uridine phosphorylase 0.0371 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0052 0.0177 0.5
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0052 0.0177 0.0148
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1462 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0187 0.4328 0.4311
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.1462 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0094 0.1462 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1462 1
Schistosoma mansoni hypothetical protein 0.0288 0.7454 0.7446
Echinococcus multilocularis purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1462 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0052 0.0177 0.1033
Loa Loa (eye worm) hypothetical protein 0.0054 0.0231 0.0203
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0052 0.0177 0.121
Treponema pallidum uridine phosphorylase (udp) 0.0052 0.0177 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0052 0.0177 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Schistosoma mansoni myelin transcription factor 1 myt1 0.0054 0.0231 0.0203
Echinococcus granulosus purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0052 0.0177 0.121
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0094 0.1462 0.1437
Schistosoma mansoni methylthioadenosine phosphorylase 0.0052 0.0177 0.0148
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0052 0.0177 0.121
Brugia malayi serine/threonine-protein kinase plk-2 0.0094 0.1462 0.1437
Schistosoma mansoni hypothetical protein 0.0168 0.376 0.3742
Schistosoma mansoni kinase 0.0048 0.0038 0.0009
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0094 0.1462 0.1437
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0052 0.0177 0.121
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0052 0.0177 0.5
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0052 0.0177 0.5
Giardia lamblia Kinase, PLK 0.0094 0.1462 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1462 1
Echinococcus granulosus geminin 0.0168 0.376 0.3742
Echinococcus granulosus purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0052 0.0177 0.5
Schistosoma mansoni uridine phosphorylase 0.0371 1 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0054 0.0231 0.0203
Echinococcus multilocularis purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Trypanosoma brucei polo-like protein kinase 0.0094 0.1462 1
Toxoplasma gondii phosphorylase family protein 0.0052 0.0177 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0094 0.1462 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0094 0.1462 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0052 0.0177 0.121
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0054 0.0231 0.0203
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0177 0.121
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0052 0.0177 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0052 0.0177 0.121
Echinococcus granulosus uridine phosphorylase 1 0.0371 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0052 0.0177 0.0148
Echinococcus multilocularis geminin 0.0168 0.376 0.3742
Plasmodium falciparum purine nucleoside phosphorylase 0.0052 0.0177 0.5
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0052 0.0177 0.0148
Echinococcus multilocularis purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Chlamydia trachomatis AMP nucleosidase 0.0052 0.0177 0.5
Brugia malayi MTAP 0.0052 0.0177 0.0148
Echinococcus granulosus purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Echinococcus granulosus purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.1462 0.1437
Trypanosoma cruzi polo-like protein kinase, putative 0.0094 0.1462 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0094 0.1462 0.1437
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.0177 0.121
Schistosoma mansoni hypothetical protein 0.0168 0.376 0.3742
Schistosoma mansoni purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Echinococcus multilocularis histone acetyltransferase MYST2 0.0054 0.0231 0.0203
Echinococcus multilocularis purine nucleoside phosphorylase 0.0052 0.0177 0.0148
Schistosoma mansoni methylthioadenosine phosphorylase 0.0052 0.0177 0.0148
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.1462 1
Echinococcus granulosus methylthioadenosine phosphorylase 0.0052 0.0177 0.0148
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0052 0.0177 0.0148
Mycobacterium tuberculosis Conserved hypothetical protein 0.0052 0.0177 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0052 0.0177 0.0148

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) > 100 ug ml-1 Cytotoxicity against HEL cells assessed as alteration in cell morphology after 3 days ChEMBL. 17298047
Activity (ADMET) > 100 ug ml-1 Cytotoxicity against HEL cells assessed as inhibition of cell growth after 3 days ChEMBL. 17298047
Activity (ADMET) > 100 ug ml-1 Cytotoxicity against HEL cells assessed as alteration in cell morphology after 3 days ChEMBL. 17298047
Activity (ADMET) > 100 ug ml-1 Cytotoxicity against HEL cells assessed as inhibition of cell growth after 3 days ChEMBL. 17298047
CC50 (ADMET) > 50 ug ml-1 Cytotoxicity against Huh5-2 cells assessed as reduction of cell growth ChEMBL. 17298047
CC50 (ADMET) > 100 ug ml-1 Cytotoxicity against CEM cells assessed as reduction of cell growth ChEMBL. 17298047
CC50 (ADMET) > 100 ug ml-1 Cytotoxicity against CEM cells assessed as reduction of cell growth ChEMBL. 17298047
EC50 (functional) = 7.3 ug ml-1 Antiviral activity against HCMV AD169 in HEL cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) = 8.9 ug ml-1 Antiviral activity against HCMV Davis in HEL cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) = 11.8 ug ml-1 Antiviral activity against HSV1 KOS in HEL cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) = 12.6 ug ml-1 Antiviral activity against HSV2 G in HEL cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) = 13.8 ug ml-1 Antiviral activity against VZV OKA in HEL cells assessed as inhibition of plaque formation ChEMBL. 17298047
EC50 (functional) = 14.8 ug ml-1 Antiviral activity against HSV2 Lyons in HEL cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) = 17.8 ug ml-1 Antiviral activity against ACV-resistant TK- HSV1 KOS in HEL cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) >= 81.6 ug ml-1 Antiviral activity against vaccinia virus Lederle in HEL cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) > 100 ug ml-1 Antiviral activity against HIV1 3B in human CEM cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) > 100 ug ml-1 Antiviral activity against HIV2 ROD in human CEM cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) > 100 ug ml-1 Antiviral activity against MSV in mouse C3H cells assessed as inhibition of virus-induced transformation after 6 days ChEMBL. 17298047
EC50 (functional) > 200 ug ml-1 Antiviral activity against VSV in E6SM cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) > 200 ug ml-1 Antiviral activity against VSV in HeLa cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) > 200 ug ml-1 Antiviral activity against coxsackie B4 virus in HeLa cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) > 200 ug ml-1 Antiviral activity against coxsackie B4 virus in Vero cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) > 200 ug ml-1 Antiviral activity against RSV Long in HeLa cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) > 200 ug ml-1 Antiviral activity against parainfluenza3 virus in Vero cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) > 200 ug ml-1 Antiviral activity against reovirus1 in Vero cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) > 200 ug ml-1 Antiviral activity against sindbis virus in Vero cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
EC50 (functional) > 200 ug ml-1 Antiviral activity against punta toro virus in Vero cells assessed as inhibition of virus-induced cytopathicity ChEMBL. 17298047
MCC (ADMET) > 100 ug ml-1 Cytotoxicity against C3H cells assessed as alteration in cell morphology ChEMBL. 17298047
MCC (ADMET) > 200 ug ml-1 Cytotoxicity against E6SM cells assessed as alteration in cell morphology ChEMBL. 17298047
MCC (ADMET) > 200 ug ml-1 Cytotoxicity against HeLa cells assessed as alteration in cell morphology ChEMBL. 17298047
MCC (ADMET) > 200 ug ml-1 Cytotoxicity against Vero cells assessed as alteration in cell morphology ChEMBL. 17298047
MCC (ADMET) > 200 ug ml-1 Cytotoxicity against E6SM cells assessed as alteration in cell morphology ChEMBL. 17298047
MCC (ADMET) > 200 ug ml-1 Cytotoxicity against HeLa cells assessed as alteration in cell morphology ChEMBL. 17298047

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

Bibliographic References

1 literature reference was collected for this gene.

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