Detailed information for compound 1105338

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.273 | Formula: C10H14N3O6PS
  • H donors: 4 H acceptors: 6 LogP: -2.63 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1CN(C[C@H]1n1cc(C)c(=O)[nH]c1=O)C(=S)P(=O)(O)O
  • InChi: 1S/C10H14N3O6PS/c1-5-2-13(9(16)11-8(5)15)6-3-12(4-7(6)14)10(21)20(17,18)19/h2,6-7,14H,3-4H2,1H3,(H,11,15,16)(H2,17,18,19)/t6-,7+/m1/s1
  • InChiKey: VNDWJLZGVZKKNV-RQJHMYQMSA-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
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
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
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
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0128 0.1128 0.1216
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.0321 0.152
Trichomonas vaginalis ap endonuclease, putative 0.004 0 0.5
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.2252 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0128 0.1128 0.1216
Trypanosoma cruzi trypanothione reductase, putative 0.005 0.0137 1
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.2252 0.243
Loa Loa (eye worm) hypothetical protein 0.0065 0.0321 0.152
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0115 0.0963 0.1039
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.004 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.0321 0.0346
Brugia malayi latrophilin 2 splice variant baaae 0.014 0.1283 0.6075
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0115 0.0963 0.1039
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.0321 0.0321
Echinococcus multilocularis GPCR, family 2 0.0065 0.0321 0.0321
Brugia malayi Calcitonin receptor-like protein seb-1 0.0205 0.2111 1
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.0137 0.0148
Toxoplasma gondii thioredoxin reductase 0.005 0.0137 1
Trichomonas vaginalis ap endonuclease, putative 0.004 0 0.5
Schistosoma mansoni hypothetical protein 0.0065 0.0321 0.2072
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.0137 0.0137
Mycobacterium tuberculosis Probable dehydrogenase 0.0115 0.0963 0.1039
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0115 0.0963 0.1039
Echinococcus multilocularis thymidine phosphorylase 0.0765 0.927 0.927
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.005 0.0137 0.0148
Loa Loa (eye worm) glutathione reductase 0.005 0.0137 0.065
Schistosoma mansoni hypothetical protein 0.0065 0.0321 0.2072
Schistosoma mansoni hypothetical protein 0.0065 0.0321 0.2072
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0128 0.1128 0.1216
Plasmodium falciparum glutathione reductase 0.005 0.0137 1
Brugia malayi glutathione reductase 0.005 0.0137 0.065
Brugia malayi Thioredoxin reductase 0.005 0.0137 0.065
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0216 0.2252 0.243
Trypanosoma brucei trypanothione reductase 0.005 0.0137 1
Plasmodium falciparum thioredoxin reductase 0.005 0.0137 1
Loa Loa (eye worm) hypothetical protein 0.014 0.1283 0.6075
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.0321 0.0321
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0205 0.2111 1
Leishmania major trypanothione reductase 0.005 0.0137 1
Plasmodium vivax glutathione reductase, putative 0.005 0.0137 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.004 0 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.0765 0.927 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0115 0.0963 0.1039
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 0.927 1
Schistosoma mansoni hypothetical protein 0.0065 0.0321 0.2072
Mycobacterium tuberculosis Probable reductase 0.0115 0.0963 0.1039
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0205 0.2111 1
Plasmodium vivax thioredoxin reductase, putative 0.005 0.0137 1
Brugia malayi Latrophilin receptor protein 2 0.0065 0.0321 0.152
Loa Loa (eye worm) hypothetical protein 0.0205 0.2111 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.004 0 0.5
Loa Loa (eye worm) thioredoxin reductase 0.005 0.0137 0.065
Schistosoma mansoni hypothetical protein 0.014 0.1283 0.828
Echinococcus granulosus thymidine phosphorylase 0.0765 0.927 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0128 0.1128 0.1274
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.0321 0.0346
Echinococcus granulosus GPCR family 2 0.0065 0.0321 0.0346
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.004 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.0321 0.152

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0 % 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) = 15 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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