Detailed information for compound 1108671

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 320.236 | Formula: C11H17N2O7P
  • H donors: 3 H acceptors: 5 LogP: -1.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOC(Cn1cc(C)c(=O)[nH]c1=O)OCP(=O)(O)O
  • InChi: 1S/C11H17N2O7P/c1-3-4-19-9(20-7-21(16,17)18)6-13-5-8(2)10(14)12-11(13)15/h3,5,9H,1,4,6-7H2,2H3,(H,12,14,15)(H2,16,17,18)
  • InChiKey: RPQMLFZKSAMSHG-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
Rattus norvegicus Thymidine phosphorylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
Mycobacterium ulcerans 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0117 0.0179
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0122 0.0423
Onchocerca volvulus 0.0188 0.0918 0.3311
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0122 1
Trichomonas vaginalis D-aminoacylase, putative 0.0188 0.0918 0.3142
Onchocerca volvulus 0.0257 0.1316 0.4796
Loa Loa (eye worm) MH1 domain-containing protein 0.0079 0.0284 0.0435
Trichomonas vaginalis esterase, putative 0.0188 0.0918 0.3142
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0155 0.0722 0.1105
Brugia malayi beta-lactamase family protein 0.0188 0.0918 0.1405
Onchocerca volvulus 0.0498 0.271 1
Schistosoma mansoni Smad4 0.0079 0.0284 0.0607
Plasmodium vivax SET domain protein, putative 0.0063 0.019 0.1134
Brugia malayi hypothetical protein 0.0037 0.0042 0.0065
Brugia malayi hypothetical protein 0.0033 0.0017 0.0027
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0438 0.236 0.361
Brugia malayi MH2 domain containing protein 0.0035 0.0031 0.0048
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.011 0.0079
Echinococcus multilocularis musashi 0.0056 0.015 0.0119
Schistosoma mansoni smad1 5 8 and 0.0079 0.0284 0.0607
Loa Loa (eye worm) hypothetical protein 0.0188 0.0918 0.1405
Brugia malayi Ets-domain containing protein 0.0078 0.0279 0.0426
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0117 0.0086
Echinococcus granulosus Smad4 0.0079 0.0284 0.0254
Brugia malayi Ets-domain containing protein 0.0078 0.0279 0.0426
Echinococcus multilocularis Smad4 0.0079 0.0284 0.0254
Brugia malayi Fli-1 protein 0.0237 0.1198 0.1832
Echinococcus granulosus geminin 0.0754 0.4195 0.4177
Echinococcus granulosus GA binding protein alpha chain 0.0078 0.0279 0.0248
Onchocerca volvulus 0.0056 0.015 0.0442
Schistosoma mansoni hypothetical protein 0.0037 0.0042 0.0026
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0117 0.0206
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0049 0.0111 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0087 0.0133
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0122 0.1237
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0063 0.019 0.0159
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0117 0.0206
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0063 0.019 0.199
Loa Loa (eye worm) hypothetical protein 0.0056 0.015 0.0229
Echinococcus multilocularis GA binding protein alpha chain 0.0078 0.0279 0.0248
Loa Loa (eye worm) beta-lactamase 0.0188 0.0918 0.1405
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.019 0.0382
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0122 0.1237
Echinococcus granulosus dna polymerase eta 0.0045 0.0087 0.0056
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0042 0.0011
Onchocerca volvulus 0.0063 0.019 0.0594
Schistosoma mansoni lamin 0.0056 0.015 0.0285
Echinococcus multilocularis GPCR, family 2 0.0049 0.011 0.0079
Brugia malayi MH1 domain containing protein 0.0079 0.0284 0.0435
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0188 0.0918 0.1405
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0078 0.0279 0.0426
Loa Loa (eye worm) hypothetical protein 0.0188 0.0918 0.1405
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.0097 0.0066
Echinococcus multilocularis dna polymerase eta 0.0045 0.0087 0.0056
Schistosoma mansoni cellular tumor antigen P53 0.0257 0.1316 0.3085
Echinococcus multilocularis beta LACTamase domain containing family member 0.0188 0.0918 0.089
Echinococcus granulosus lamin 0.0056 0.015 0.0119
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.011 0.0169
Schistosoma mansoni smad 0.0079 0.0284 0.0607
Loa Loa (eye worm) hypothetical protein 0.0155 0.0722 0.1105
Loa Loa (eye worm) hypothetical protein 0.0188 0.0918 0.1405
Schistosoma mansoni lamin 0.0056 0.015 0.0285
Echinococcus granulosus ubiquitin specific protease 41 0.0049 0.0111 0.008
Schistosoma mansoni hypothetical protein 0.0049 0.011 0.019
Echinococcus multilocularis lamin 0.0056 0.015 0.0119
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0122 0.1237
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0895 0.501 0.4994
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0117 0.0179
Leishmania major hypothetical protein, conserved 0.0188 0.0918 1
Trichomonas vaginalis set domain proteins, putative 0.0498 0.271 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0122 1
Brugia malayi MH2 domain containing protein 0.0079 0.0284 0.0435
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.0097 0.0965
Schistosoma mansoni smad1 5 8 and 0.0079 0.0284 0.0607
Mycobacterium ulcerans thymidine phosphorylase 0.0765 0.4259 1
Schistosoma mansoni DNA polymerase eta 0.0045 0.0087 0.0133
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0063 0.019 0.0382
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0049 0.0111 0.0054
Trichomonas vaginalis D-aminoacylase, putative 0.0188 0.0918 0.3142
Onchocerca volvulus 0.0056 0.015 0.0442
Echinococcus granulosus histone acetyltransferase KAT2B 0.0154 0.072 0.0691
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0159 0.0746 0.0717
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0049 0.0111 0.008
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0049 0.0111 0.008
Leishmania major DNA polymerase eta, putative 0.0045 0.0087 0.085
Loa Loa (eye worm) acetyltransferase 0.0159 0.0746 0.1141
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.0111 0.0054
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0216 0.1078 0.0478
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0049 0.0111 0.112
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0155 0.0722 0.1105
Brugia malayi Pre-SET motif family protein 0.0438 0.236 0.361
Loa Loa (eye worm) intermediate filament protein 0.0056 0.015 0.0229
Loa Loa (eye worm) hypothetical protein 0.0055 0.0144 0.022
Toxoplasma gondii ABC1 family protein 0.0188 0.0918 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.008 0.0122
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.011 0.0079
Brugia malayi beta-lactamase 0.0188 0.0918 0.1405
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0049 0.0111 0.112
Brugia malayi Intermediate filament tail domain containing protein 0.0056 0.015 0.0229
Leishmania major hypothetical protein, conserved 0.0051 0.0122 0.1237
Loa Loa (eye worm) hypothetical protein 0.0035 0.0031 0.0048
Schistosoma mansoni smad1 5 8 and 0.0079 0.0284 0.0607
Schistosoma mansoni ets-related 0.0237 0.1198 0.2801
Loa Loa (eye worm) Smad1 0.0079 0.0284 0.0435
Loa Loa (eye worm) hypothetical protein 0.0106 0.0439 0.0672
Echinococcus multilocularis tumor protein p63 0.1757 1 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0079 0.0284 0.0254
Entamoeba histolytica acetyltransferase, GNAT family 0.0043 0.0075 0.47
Trypanosoma brucei hypothetical protein, conserved 0.0188 0.0918 1
Echinococcus granulosus intermediate filament protein 0.0056 0.015 0.0119
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0049 0.0111 0.0054
Onchocerca volvulus 0.0188 0.0918 0.3311
Loa Loa (eye worm) MH2 domain-containing protein 0.0035 0.0031 0.0048
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0159 0.0746 0.1716
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0049 0.0111 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0188 0.0918 0.213
Loa Loa (eye worm) hypothetical protein 0.0188 0.0918 0.1405
Echinococcus multilocularis thymidine phosphorylase 0.0765 0.4259 0.4241
Brugia malayi MH1 domain containing protein 0.0044 0.008 0.0122
Loa Loa (eye worm) hypothetical protein 0.0067 0.0213 0.0326
Brugia malayi hypothetical protein 0.0051 0.0122 0.0187
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.011 0.0079
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0042 0.0026
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0079 0.0284 0.0607
Brugia malayi MH1 domain containing protein 0.0044 0.008 0.0122
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0188 0.0918 0.1405
Loa Loa (eye worm) hypothetical protein 0.0188 0.0918 0.1405
Brugia malayi MH2 domain containing protein 0.0079 0.0284 0.0435
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.1078 0.0272
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0056 0.015 0.0229
Onchocerca volvulus 0.0188 0.0918 0.3311
Brugia malayi ImpB/MucB/SamB family protein 0.0045 0.0087 0.0133
Brugia malayi acetyltransferase, GNAT family protein 0.0159 0.0746 0.1141
Brugia malayi intermediate filament protein 0.0056 0.015 0.0229
Schistosoma mansoni hypothetical protein 0.0754 0.4195 1
Echinococcus multilocularis lamin dm0 0.0056 0.015 0.0119
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0049 0.0111 0.112
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.0097 0.0965
Echinococcus multilocularis smad 0.0079 0.0284 0.0254
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0049 0.0111 0.0295
Schistosoma mansoni intermediate filament proteins 0.0056 0.015 0.0285
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.011 0.0079
Loa Loa (eye worm) hypothetical protein 0.0051 0.0122 0.0187
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.1078 1
Schistosoma mansoni gabp alpha 0.0078 0.0279 0.0594
Plasmodium vivax hypothetical protein, conserved 0.0188 0.0918 1
Echinococcus granulosus thymidine phosphorylase 0.0765 0.4259 0.4241
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0049 0.0111 0.017
Loa Loa (eye worm) hypothetical protein 0.0257 0.1316 0.2013
Echinococcus granulosus GPCR family 2 0.0049 0.011 0.0079
Loa Loa (eye worm) hypothetical protein 0.0063 0.019 0.0291
Brugia malayi mothers against decapentaplegic homolog 3 0.0035 0.0031 0.0048
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0049 0.0111 0.008
Brugia malayi Pre-SET motif family protein 0.0063 0.019 0.0291
Brugia malayi beta-lactamase family protein 0.0188 0.0918 0.1405
Trypanosoma cruzi hypothetical protein, conserved 0.0188 0.0918 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0188 0.0918 0.3142
Loa Loa (eye worm) MH1 domain-containing protein 0.0035 0.0031 0.0048
Echinococcus multilocularis ubiquitin specific protease 41 0.0049 0.0111 0.008
Echinococcus granulosus beta LACTamase domain containing family member 0.0188 0.0918 0.089
Schistosoma mansoni hypothetical protein 0.0049 0.011 0.019
Loa Loa (eye worm) transcription factor SMAD2 0.1159 0.6538 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0117 0.0086
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0079 0.0284 0.0254
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0049 0.0111 0.008
Brugia malayi Latrophilin receptor protein 2 0.0049 0.011 0.0169
Loa Loa (eye worm) fli-1 protein 0.0237 0.1198 0.1832
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0042 0.0011
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0188 0.0918 0.213
Echinococcus granulosus smad 0.0079 0.0284 0.0254
Trichomonas vaginalis penicillin-binding protein, putative 0.0188 0.0918 0.3142
Echinococcus multilocularis geminin 0.0754 0.4195 0.4177
Echinococcus granulosus mothers against decapentaplegic 5 0.0079 0.0284 0.0254
Brugia malayi MH1 domain containing protein 0.0079 0.0284 0.0435
Schistosoma mansoni hypothetical protein 0.0106 0.0439 0.0979
Mycobacterium tuberculosis Possible penicillin-binding protein 0.1204 0.6799 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.0918 0.1405
Trypanosoma cruzi hypothetical protein, conserved 0.0188 0.0918 1
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0122 0.0301
Echinococcus granulosus TGF beta signal transducer SmadC 0.0079 0.0284 0.0254
Loa Loa (eye worm) hypothetical protein 0.0049 0.011 0.0169
Loa Loa (eye worm) MH2 domain-containing protein 0.0079 0.0284 0.0435
Loa Loa (eye worm) nuclear factor I 0.0044 0.008 0.0122
Schistosoma mansoni hypothetical protein 0.0049 0.011 0.019
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0049 0.0111 0.0192
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0117 0.0206
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0063 0.019 0.0159
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0049 0.0111 0.0192
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.019 0.0382
Loa Loa (eye worm) hypothetical protein 0.0049 0.0111 0.017
Echinococcus granulosus lamin dm0 0.0056 0.015 0.0119
Schistosoma mansoni hypothetical protein 0.0754 0.4195 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.0087 0.085
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.006 0.0177 0.0146
Brugia malayi Smad1 0.0079 0.0284 0.0435
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0117 0.0086
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.0439 0.0672
Schistosoma mansoni hypothetical protein 0.0049 0.011 0.019
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0.019 0.0382
Loa Loa (eye worm) MH2 domain-containing protein 0.1159 0.6538 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0155 0.0722 0.1105
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 0.4259 0.5681
Echinococcus granulosus histone lysine methyltransferase setb 0.0063 0.019 0.0159
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0117 0.0086
Trichomonas vaginalis D-aminoacylase, putative 0.0188 0.0918 0.3142
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.011 0.0169
Brugia malayi MH2 domain containing protein 0.1159 0.6538 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 10 % Inhibition of thymidine phosphorylase in T cell lymphomas of Sprague-Dawley rat assessed as residual activity at 10 uM in presence of 100 uM thymidine and 200 uM phosphate ChEMBL. 20053558
IC50 (binding) = 300 nM Inhibition of thymidine phosphorylase in T cell lymphomas of Sprague-Dawley rat in presence of 100 uM thymidine and 200 uM phosphate ChEMBL. 20053558

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.

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