Detailed information for compound 1463588

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.315 | Formula: C14H22N3O5P
  • H donors: 4 H acceptors: 5 LogP: -0.2 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c(=O)c2c([nH]1)cn(c2)CCCCCCCCP(=O)(O)O
  • InChi: 1S/C14H22N3O5P/c18-13-11-9-17(10-12(11)15-14(19)16-13)7-5-3-1-2-4-6-8-23(20,21)22/h9-10H,1-8H2,(H2,20,21,22)(H2,15,16,18,19)
  • InChiKey: JFOKCZIRDRQUSE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine 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 ulcerans thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus granulosus thymidine 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
Echinococcus multilocularis dna polymerase eta 0.0022 0.0061 0.0046
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.004 0.0115
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0432 0.1196
Brugia malayi MH2 domain containing protein 0.028 0.35 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0432 0.0417
Schistosoma mansoni rotamase 0.0035 0.0226 0.1763
Echinococcus multilocularis GPCR, family 2 0.005 0.0432 0.0417
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0156 0.6338
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0156 1
Mycobacterium ulcerans thymidine phosphorylase 0.0765 1 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0066 0.0051
Echinococcus granulosus dna polymerase eta 0.0022 0.0061 0.0046
Loa Loa (eye worm) hypothetical protein 0.0041 0.0313 0.0893
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.0053 0.0108
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.099 0.0976
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0061 0.0472
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0156 0.6338
Brugia malayi Latrophilin receptor protein 2 0.005 0.0432 0.1196
Schistosoma mansoni bromodomain containing protein 0.0064 0.0618 0.5041
Schistosoma mansoni DNA polymerase eta 0.0022 0.0061 0.038
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.099 0.2796
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0061 0.0008
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0061 0.038
Brugia malayi PHD-finger family protein 0.0025 0.0098 0.0238
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0061 0.013
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.2651 0.2612
Loa Loa (eye worm) hypothetical protein 0.0039 0.0281 0.0802
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0035 0.0226 0.0605
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0061 0.0472
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.099 0.8146
Brugia malayi Bromodomain containing protein 0.0076 0.0777 0.2186
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0216 0.2651 0.2612
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0432 0.0417
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.0432 0.1235
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Loa Loa (eye worm) hypothetical protein 0.005 0.0432 0.1235
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.099 0.2828
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0226 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0159 0.1883 0.5359
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.057 0.0555
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0156 0.6338
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.0053 0.0038
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.057 0.0555
Echinococcus multilocularis tumor protein p63 0.0342 0.434 0.4332
Loa Loa (eye worm) Smad1 0.0019 0.0015 0.0044
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Leishmania major DNA polymerase eta, putative 0.0022 0.0061 0.0472
Schistosoma mansoni hypothetical protein 0.005 0.0432 0.3484
Schistosoma mansoni hypothetical protein 0.005 0.0432 0.3484
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0156 0.6338
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0022 0.0061 0.0442
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0156 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Loa Loa (eye worm) hypothetical protein 0.0022 0.0061 0.0174
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0034 0.0215 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0061 0.0046
Brugia malayi Bromodomain containing protein 0.0039 0.028 0.0759
Loa Loa (eye worm) MH1 domain-containing protein 0.0019 0.0015 0.0044
Echinococcus multilocularis thymidine phosphorylase 0.0765 1 1
Echinococcus granulosus tumor protein p63 0.0342 0.434 0.4332
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0034 0.0215 1
Loa Loa (eye worm) transcription factor SMAD2 0.028 0.35 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0159 0.1883 0.538
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0.0061 0.0472
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0.0053 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0034 0.0215 1
Trichomonas vaginalis rotamase, putative 0.0034 0.0215 0.9366
Onchocerca volvulus 0.005 0.0431 0.5
Schistosoma mansoni hypothetical protein 0.0108 0.1211 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0156 0.0445
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0431 0.3475
Echinococcus granulosus GPCR family 2 0.005 0.0432 0.0417
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0248 0.0233
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.099 0.8146
Echinococcus granulosus zinc finger protein 0.002 0.0026 0.0011
Trypanosoma brucei unspecified product 0.0022 0.0061 0.0472
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0156 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0061 0.0472
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0061 0.0008
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.099 0.8146
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.0053 0.0152
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0061 0.0046
Loa Loa (eye worm) hypothetical protein 0.0072 0.0719 0.2055
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Loa Loa (eye worm) MH2 domain-containing protein 0.0019 0.0015 0.0044
Brugia malayi latrophilin 2 splice variant baaae 0.0108 0.1211 0.3432
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0066 0.0425
Mycobacterium ulcerans DNA polymerase IV 0.0022 0.0061 0.0008
Schistosoma mansoni ap endonuclease 0.0022 0.0053 0.0316
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Brugia malayi hypothetical protein 0.0019 0.0016 0.0001
Schistosoma mansoni hypothetical protein 0.0021 0.004 0.0208
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0159 0.1883 0.5359
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0061 0.0046
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0061 0.0008
Trichomonas vaginalis rotamase, putative 0.0035 0.0226 1
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0.0061 0.0472
Loa Loa (eye worm) hypothetical protein 0.005 0.0431 0.1231
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0061 0.0472
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.0053 0.0038
Loa Loa (eye worm) hypothetical protein 0.0043 0.0339 0.0967
Schistosoma mansoni zinc finger protein 0.002 0.0026 0.0088
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0061 0.038
Schistosoma mansoni ap endonuclease 0.0022 0.0053 0.0316
Leishmania major hypothetical protein, conserved 0.003 0.0156 0.6338
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0034 0.0215 1
Schistosoma mansoni hypothetical protein 0.005 0.0432 0.3484
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.099 0.0976
Schistosoma mansoni hypothetical protein 0.005 0.0432 0.3484
Giardia lamblia DINP protein human, muc B family 0.0022 0.0061 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Echinococcus multilocularis zinc finger protein 0.002 0.0026 0.0011
Leishmania major DNA polymerase kappa, putative 0.0022 0.0061 0.0472
Brugia malayi hypothetical protein 0.003 0.0156 0.0403
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.2651 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0248 0.0233
Loa Loa (eye worm) hypothetical protein 0.0159 0.1883 0.538
Trichomonas vaginalis DNA polymerase eta, putative 0.0022 0.0061 0.0442
Loa Loa (eye worm) MH2 domain-containing protein 0.028 0.35 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.1211 0.3461
Echinococcus granulosus dna polymerase kappa 0.0022 0.0061 0.0046
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0034 0.0215 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.0053 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.0432 0.0417
Echinococcus multilocularis expressed protein 0.0035 0.0226 0.0211
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.099 0.0976
Echinococcus granulosus expressed protein 0.0035 0.0226 0.0211
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0035 0.0226 0.0646
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0061 0.013
Toxoplasma gondii peptidylprolyl isomerase 0.0034 0.0215 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0066 0.0051
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.099 0.0976
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0061 0.0472
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0432 0.0417
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0061 0.0174

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of [3H]methylthymidine binding to human placenta thymidine phosphorylase after 20 mins by scintillation counting ChEMBL. 21195612
IC50 (binding) 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) = 12 uM Inhibition of [3H]methylthymidine binding to Escherichia coli thymidine phosphorylase 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.
 
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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