Detailed information for compound 311485

Basic information

Technical information
  • TDR Targets ID: 311485
  • Name: 8-(2,4-dioxo-7H-pyrrolo[2,3-d]pyrimidin-1-yl) octylphosphonic acid
  • MW: 343.315 | Formula: C14H22N3O5P
  • H donors: 4 H acceptors: 5 LogP: 0.43 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c(=O)c2c(n1CCCCCCCCP(=O)(O)O)[nH]cc2
  • InChi: 1S/C14H22N3O5P/c18-13-11-7-8-15-12(11)17(14(19)16-13)9-5-3-1-2-4-6-10-23(20,21)22/h7-8,15H,1-6,9-10H2,(H,16,18,19)(H2,20,21,22)
  • InChiKey: ZPGUISHAYBHGIL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-(2,4-diketo-7H-pyrrolo[2,3-d]pyrimidin-1-yl)octylphosphonic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thymidine phosphorylase Starlite/ChEMBL References
Escherichia coli thymidine phosphorylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Mycobacterium ulcerans thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus multilocularis thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) Get druggable targets OG5_131632 All targets in OG5_131632
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 intermediate filament protein 0.0022 0.0068 0.1042
Echinococcus granulosus neuropeptide s receptor 0.0517 0.3322 0.3276
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.005 0.0252 0.0185
Loa Loa (eye worm) intermediate filament protein 0.0022 0.0068 0.1042
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0432 0.2766 0.258
Echinococcus multilocularis thymidine phosphorylase 0.1531 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.005 0.0252 0.0378
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.0153 0.0086
Echinococcus granulosus neuropeptide receptor A26 0.0517 0.3322 0.3276
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0111 0.0653 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0916 0.5954 0.5926
Echinococcus multilocularis neuropeptide receptor A26 0.0517 0.3322 0.3276
Echinococcus granulosus GPCR family 2 0.0035 0.0153 0.0086
Schistosoma mansoni hypothetical protein 0.0035 0.0153 0.0175
Mycobacterium ulcerans thymidine phosphorylase 0.1531 1 1
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0432 0.2766 0.258
Schistosoma mansoni hypothetical protein 0.0035 0.0153 0.0175
Toxoplasma gondii aldehyde dehydrogenase 0.005 0.0252 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0111 0.0653 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.005 0.0252 0.0185
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0232 0.1447 0.1389
Schistosoma mansoni microtubule-associated protein tau 0.0759 0.4918 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.0653 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.0153 0.0086
Echinococcus granulosus microtubule associated protein 2 0.0759 0.4918 0.4883
Loa Loa (eye worm) hypothetical protein 0.0022 0.0068 0.1042
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.0153 0.2342
Brugia malayi Latrophilin receptor protein 2 0.0035 0.0153 0.2342
Loa Loa (eye worm) hypothetical protein 0.0076 0.0422 0.6456
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0432 0.2766 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0076 0.0422 0.6456
Echinococcus multilocularis neuropeptide s receptor 0.0517 0.3322 0.3276
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.005 0.0252 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.005 0.0252 0.0378
Brugia malayi Calcitonin receptor-like protein seb-1 0.0111 0.0653 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.0153 0.0086
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.0153 0.0086
Loa Loa (eye worm) hypothetical protein 0.0022 0.0065 0.1001
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0022 0.0068 0.1042
Onchocerca volvulus 0.0022 0.0068 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.0153 0.2342
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.1531 1 1
Schistosoma mansoni hypothetical protein 0.0076 0.0422 0.0729
Schistosoma mansoni hypothetical protein 0.0035 0.0153 0.0175
Echinococcus granulosus tm gpcr rhodopsin 0.0232 0.1447 0.1389
Echinococcus multilocularis GPCR, family 2 0.0035 0.0153 0.0086
Schistosoma mansoni hypothetical protein 0.0035 0.0153 0.0175
Onchocerca volvulus 0.0022 0.0068 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0759 0.4918 0.4883
Brugia malayi Intermediate filament tail domain containing protein 0.0022 0.0068 0.1042
Loa Loa (eye worm) hypothetical protein 0.0035 0.0153 0.2342

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.3 uM Inhibition of [3H]methylthymidine binding to human recombinant thymidine phosphorylase expressed in chinese hamster V79 cells after 20 mins by scintillation counting ChEMBL. 21195612
IC50 (binding) = 11.4 uM Inhibition of [3H]methylthymidine binding to Escherichia coli thymidine phosphorylase after 20 mins by scintillation counting ChEMBL. 21195612
IC50 (binding) = 15.1 uM Inhibition of [3H]methylthymidine binding to human placenta thymidine phosphorylase after 20 mins by scintillation counting ChEMBL. 21195612
Inhibition (binding) = 31 % Inhibition of E. coli TPase at a concentration of 20 microM after 60 minutes ChEMBL. 10715161
Inhibition (binding) = 31 % Inhibition of E. coli TPase at a concentration of 20 microM after 60 minutes ChEMBL. 10715161
Inhibition (binding) = 38 % Inhibition of E. coli TPase at a concentration of 20 microM after 40 minutes ChEMBL. 10715161
Inhibition (binding) = 38 % Inhibition of E. coli TPase at a concentration of 20 microM after 40 minutes ChEMBL. 10715161
Inhibition (binding) = 48 % Inhibition of E. coli TPase at a concentration of 20 microM after 20 minutes ChEMBL. 10715161
Inhibition (binding) = 48 % Inhibition of E. coli TPase at a concentration of 20 microM after 20 minutes ChEMBL. 10715161
Inhibition (binding) = 48 % Inhibition of [3H]methylthymidine binding to Escherichia coli thymidine phosphorylase at 20 uM after 20 mins by scintillation counting ChEMBL. 21195612
Inhibition (binding) = 72 % Inhibition of E. coli Thymidine Phosphorylase at a concentration of 100 microM after 60 minutes ChEMBL. 10715161
Inhibition (binding) = 72 % Inhibition of E. coli Thymidine Phosphorylase at a concentration of 100 microM after 60 minutes ChEMBL. 10715161
Inhibition (binding) = 77 % Inhibition of E. coli Thymidine Phosphorylase at a concentration of 100 microM after 40 minutes ChEMBL. 10715161
Inhibition (binding) = 77 % Inhibition of E. coli Thymidine Phosphorylase at a concentration of 100 microM after 40 minutes ChEMBL. 10715161
Inhibition (binding) = 83 % Inhibition of E. coli Thymidine Phosphorylase at a concentration of 100 microM after 20 minutes ChEMBL. 10715161
Inhibition (binding) = 83 % Inhibition of E. coli Thymidine Phosphorylase at a concentration of 100 microM after 20 minutes ChEMBL. 10715161
Inhibition (binding) = 83 % Inhibition of [3H]methylthymidine binding to Escherichia coli thymidine phosphorylase at 100 uM after 20 mins by scintillation counting ChEMBL. 21195612
Inhibition (binding) = 94 % Inhibition of E. coli Thymidine Phosphorylase at a concentration of 1000 microM after 60 minutes ChEMBL. 10715161
Inhibition (binding) = 94 % Inhibition of E. coli Thymidine Phosphorylase at a concentration of 1000 microM after 60 minutes ChEMBL. 10715161
Inhibition (binding) = 96 % Inhibition of E. coli Thymidine Phosphorylase at a concentration of 1000 microM after 40 minutes ChEMBL. 10715161
Inhibition (binding) = 96 % Inhibition of E. coli Thymidine Phosphorylase at a concentration of 1000 microM after 40 minutes ChEMBL. 10715161
Inhibition (binding) = 97 % Inhibition of E. coli Thymidine Phosphorylase at a concentration of 1000 microM after 20 minutes ChEMBL. 10715161
Inhibition (binding) = 97 % Inhibition of E. coli Thymidine Phosphorylase at a concentration of 1000 microM after 20 minutes ChEMBL. 10715161
Inhibition (binding) = 97 % Inhibition of [3H]methylthymidine binding to Escherichia coli thymidine phosphorylase at 1000 uM after 20 mins by scintillation counting ChEMBL. 21195612

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.
 
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External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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