Detailed information for compound 938623

Basic information

Technical information
  • TDR Targets ID: 938623
  • Name: methyl 2-[[(4-cyanophenoxy)-[[(2S,5R)-5-(5-me thyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofura n-2-yl]methoxy]phosphoryl]amino]propanoate
  • MW: 490.403 | Formula: C21H23N4O8P
  • H donors: 2 H acceptors: 5 LogP: 0.7 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(NP(=O)(Oc1ccc(cc1)C#N)OC[C@@H]1C=C[C@@H](O1)n1cc(C)c(=O)[nH]c1=O)C
  • InChi: 1S/C21H23N4O8P/c1-13-11-25(21(28)23-19(13)26)18-9-8-17(32-18)12-31-34(29,24-14(2)20(27)30-3)33-16-6-4-15(10-22)5-7-16/h4-9,11,14,17-18H,12H2,1-3H3,(H,24,29)(H,23,26,28)/t14?,17-,18+,34?/m0/s1
  • InChiKey: VCGSSOZAMBQBFC-ADVIUVPZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 2-[[(4-cyanophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
  • 2-[[(4-cyanophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoic acid methyl ester
  • 2-[[(4-cyanophenoxy)-[[(2S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propionic acid methyl ester

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
Brugia malayi Protein kinase domain containing protein 0.0025 0.0026 0.0026
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0025 0.0026 0.0026
Loa Loa (eye worm) jmjC domain-containing protein 0.0032 0.0053 0.0053
Brugia malayi Dihydrofolate reductase 0.2539 1 1
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.0025 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.0027 0.0031 0.0031
Echinococcus multilocularis geminin 0.009 0.0283 0.0283
Schistosoma mansoni serine/threonine protein kinase 0.0025 0.0026 0.0026
Schistosoma mansoni jumonji domain containing protein 0.004 0.0086 0.0086
Loa Loa (eye worm) hypothetical protein 0.0025 0.0025 0.0025
Brugia malayi probable protein kinase 0.0085 0.0263 0.0263
Echinococcus granulosus jumonji domain containing protein 0.0022 0.0011 0.0011
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0051 0.0127 0.0127
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2539 1 1
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0025 0.0025 0.0025
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0025 0.0026 0.0026
Echinococcus multilocularis jumonji domain containing protein 0.0022 0.0011 0.0011
Onchocerca volvulus 0.0025 0.0025 0.5
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0025 0.0026 0.0026
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.006 0.0163 0.0163
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0032 0.0054 0.0054
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0971 0.3778 0.5
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.0025 0.0025 0.0025
Loa Loa (eye worm) dihydrofolate reductase 0.2539 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0025 0.0025
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0085 0.0261 0.0261
Schistosoma mansoni hypothetical protein 0.009 0.0283 0.0283
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0971 0.3778 1
Schistosoma mansoni protein kinase 0.0025 0.0026 0.0026
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.0025 0.0026 0.0026
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0025 0.0026 0.0026
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2539 1 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2539 1 1
Echinococcus granulosus geminin 0.009 0.0283 0.0283
Echinococcus granulosus dihydrofolate reductase 0.2539 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0032 0.0054 0.0054
Schistosoma mansoni aldehyde dehydrogenase 0.0032 0.0054 0.0054
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0025 0.0026 0.0026
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0971 0.3778 0.5
Schistosoma mansoni protein kinase 0.006 0.0163 0.0163
Echinococcus multilocularis 0.006 0.0163 0.0163
Schistosoma mansoni serine/threonine protein kinase 0.0025 0.0026 0.0026
Schistosoma mansoni vam6/vps39 related 0.0025 0.0025 0.0025
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0025 0.0026 0.0026
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0051 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0025 0.0025 0.0025
Brugia malayi Temporarily assigned gene name protein 59 0.0025 0.0025 0.0025
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0971 0.3778 1
Schistosoma mansoni hypothetical protein 0.009 0.0283 0.0283
Schistosoma mansoni aldehyde dehydrogenase 0.0032 0.0054 0.0054
Schistosoma mansoni hypothetical protein 0.0025 0.0025 0.0025
Echinococcus granulosus protein kinase 0.006 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.0085 0.0261 0.0261
Brugia malayi jmjC domain containing protein 0.0051 0.0127 0.0127
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0971 0.3778 1
Schistosoma mansoni protein kinase 0.0085 0.0263 0.0263
Echinococcus multilocularis dihydrofolate reductase 0.2539 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0971 0.3778 1
Schistosoma mansoni dihydrofolate reductase 0.2539 1 1
Echinococcus granulosus Vam6:Vps39 protein 0.0025 0.0025 0.0025
Brugia malayi hypothetical protein 0.0025 0.0025 0.0025
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0025 0.0025 0.0025
Schistosoma mansoni rap gtpase-activating protein 0.0025 0.0025 0.0025
Chlamydia trachomatis dihydrofolate reductase 0.2539 1 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 60 uM Cytostatic concentration required to inhibit CEM/0 cells proliferation by 50% ChEMBL. 10514282

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

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.