Detailed information for compound 1882237

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 408.5 | Formula: C19H16N6OS2
  • H donors: 4 H acceptors: 2 LogP: 3.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=S)Nc1nn2c(c1Cc1ccc(cc1)c1ccccc1)[nH]c(=S)[nH]c2=O
  • InChi: 1S/C19H16N6OS2/c20-17(27)21-15-14(16-22-18(28)23-19(26)25(16)24-15)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H3,20,21,24,27)(H2,22,23,26,28)
  • InChiKey: IGAYCWMECOXAOG-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
Homo sapiens 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
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
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 calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0021 0.006
Loa Loa (eye worm) hypothetical protein 0.0032 0.0196 0.0564
Echinococcus multilocularis thymidine phosphorylase 0.0765 1 1
Echinococcus multilocularis musashi 0.0032 0.0196 0.0176
Echinococcus multilocularis lamin 0.0032 0.0196 0.0176
Schistosoma mansoni lamin 0.0032 0.0196 0.3449
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0021 0.006
Mycobacterium ulcerans thymidine phosphorylase 0.0765 1 1
Echinococcus granulosus intermediate filament protein 0.0032 0.0196 0.0176
Echinococcus multilocularis lamin dm0 0.0032 0.0196 0.0176
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.0556 0.1595
Loa Loa (eye worm) hypothetical protein 0.0019 0.0021 0.006
Loa Loa (eye worm) hypothetical protein 0.004 0.0308 0.0884
Brugia malayi hypothetical protein 0.0278 0.3484 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0021 0.006
Schistosoma mansoni hypothetical protein 0.0057 0.053 1
Schistosoma mansoni intermediate filament proteins 0.0032 0.0196 0.3449
Schistosoma mansoni survival motor neuron protein 0.0057 0.053 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0556 0.1595
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0057 0.053 0.1522
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 1 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.266 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0278 0.3484 0.3471
Loa Loa (eye worm) hypothetical protein 0.0278 0.3484 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0189 0.0542
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0196 0.0564
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.0556 0.1595
Schistosoma mansoni lamin 0.0032 0.0196 0.3449
Onchocerca volvulus 0.0057 0.053 1
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0196 0.0564
Schistosoma mansoni hypothetical protein 0.004 0.0308 0.5639
Echinococcus granulosus survival motor neuron protein 1 0.0278 0.3484 0.3471
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0196 0.0564
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0308 0.0884
Echinococcus granulosus lamin 0.0032 0.0196 0.0176
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.0556 0.1595
Echinococcus granulosus lamin dm0 0.0032 0.0196 0.0176
Brugia malayi intermediate filament protein 0.0032 0.0196 0.0564

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 80 % Cytotoxicity against human MDA-MB-231 cells assessed as cell viability at 25 to 100 uM after 72 hrs by MTT assay relative to control ChEMBL. 24686016
IC50 (binding) = 5.214 Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis ChEMBL. 24686016
IC50 (binding) = 6.11 uM Inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidine to thymine after 4 to 20 mins by spectrophotometric analysis ChEMBL. 24686016
Inhibition (binding) Inhibition of thymidine phosphorylase in human MDA-MB-231 cells assessed as suppression of PMA-induced MMP-9 expression by gelatin zymographic analysis ChEMBL. 24686016
Inhibition (binding) Inhibition of thymidine phosphorylase-mediated VEGF expression in human MDA-MB-231 cells at 25 to 100 uM by ELISA ChEMBL. 24686016
Inhibition (binding) Inhibition of thymidine phosphorylase-mediated MMP-9 expression in human MDA-MB-231 cells at 50 to 100 uM by densitometric analysis ChEMBL. 24686016

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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