Detailed information for compound 415428

Basic information

Technical information
  • TDR Targets ID: 415428
  • Name: 8-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1- yl)-2,5-dihydrofuran-2-yl]methoxy]-8-oxo-7,9- dioxa-8$l^{5}-phosphabicyclo[4.4.0]deca-1(6), 2,4-triene-3-carbaldehyde
  • MW: 420.31 | Formula: C18H17N2O8P
  • H donors: 1 H acceptors: 4 LogP: -0.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1ccc2c(c1)COP(=O)(O2)OC[C@@H]1C=C[C@@H](O1)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C18H17N2O8P/c1-11-7-20(18(23)19-17(11)22)16-5-3-14(27-16)10-26-29(24)25-9-13-6-12(8-21)2-4-15(13)28-29/h2-8,14,16H,9-10H2,1H3,(H,19,22,23)/t14-,16+,29?/m0/s1
  • InChiKey: UJAJPOYOPQQARS-CCWRPAJNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-8-oxo-7,9-dioxa-8$l^{5}-phosphabicyclo[4.4.0]deca-1(6),2,4-triene-3-carbaldehyde
  • 8-[[(2S,5R)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2,5-dihydrofuran-2-yl]methoxy]-8-oxo-7,9-dioxa-8$l^{5}-phosphabicyclo[4.4.0]deca-1(6),2,4-triene-3-carboxaldehyde
  • 8-[[(2S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-8-keto-7,9-dioxa-8$l^{5}-phosphabicyclo[4.4.0]deca-1(6),2,4-triene-3-carbaldehyde
  • 4H-1,3,2-Benzodioxaphosphorin-6-carboxaldehyde, 2-[[(2S,5R)-5-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy]-, 2-oxide
  • AIDS-354423
  • AIDS354423

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
Treponema pallidum aminopeptidase P 0.0256 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.2065 1 1
Mycobacterium ulcerans methionine aminopeptidase 0.0256 0 0.5
Mycobacterium ulcerans dipeptidase 0.0256 0 0.5
Trypanosoma brucei RNA helicase, putative 0.0349 0.051 0.051
Chlamydia trachomatis aminopeptidase P 0.0256 0 0.5
Chlamydia trachomatis methionine aminopeptidase 0.0256 0 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.2065 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.2065 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.2065 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.2065 1 1
Mycobacterium ulcerans aminopeptidase 0.0256 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.2065 1 1
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0256 0 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0256 0 0.5
Loa Loa (eye worm) initiation factor 2-associated protein 0.2065 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0256 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.2065 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0256 0 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0256 0 0.5
Mycobacterium ulcerans dipeptidase PepE 0.0256 0 0.5
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0256 0 0.5
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0256 0 0.5
Schistosoma mansoni hypothetical protein 0.0349 0.051 0.051
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0256 0 0.5
Echinococcus granulosus methionyl aminopeptidase 2 0.2065 1 1
Toxoplasma gondii methionine aminopeptidase 2, putative 0.2065 1 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.2065 1 1
Trypanosoma brucei methionine aminopeptidase 2, putative 0.2065 1 1
Echinococcus multilocularis methionyl aminopeptidase 2 0.2065 1 1
Treponema pallidum methionine aminopeptidase (map) 0.0256 0 0.5
Mycobacterium tuberculosis Dipeptidase PepE 0.0256 0 0.5
Plasmodium falciparum methionine aminopeptidase 2 0.2065 1 1
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0256 0 0.5
Entamoeba histolytica methionine aminopeptidase, putative 0.2065 1 1
Giardia lamblia Methionine aminopeptidase 0.2065 1 1
Leishmania major methionine aminopeptidase 2, putative 0.2065 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.2065 1 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.2065 1 1
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0256 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Hydrolysis half life in CEM cell extracts at pH 6.9 ChEMBL. 17335187
Activity (ADMET) 0 Hydrolysis half life in RPMI-1650/FCS medium at pH 7.6 ChEMBL. 17335187
Activity (ADMET) 0 Hydrolysis half life in human serum at pH 6.8 ChEMBL. 17335187
EC50 (functional) = 0.15 uM Antiviral activity against HIV2 ROD in CEM/0 cells ChEMBL. 17335187
EC50 (functional) = 0.41 uM Antiviral activity against HIV1 in CEM/0 cells ChEMBL. 17335187
EC50 (functional) = 5 uM Antiviral activity against HIV2 ROD in CEM/TK- cells ChEMBL. 17335187
t1/2 = 0.18 hr Chemical stability in phosphate buffer at pH 7.3 ChEMBL. 17335187

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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