Detailed information for compound 1882228

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.402 | Formula: C14H11F3N6OS2
  • H donors: 4 H acceptors: 2 LogP: 2.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=S)Nc1nn2c(c1Cc1ccc(cc1)C(F)(F)F)[nH]c(=S)[nH]c2=O
  • InChi: 1S/C14H11F3N6OS2/c15-14(16,17)7-3-1-6(2-4-7)5-8-9(19-11(18)25)22-23-10(8)20-12(26)21-13(23)24/h1-4H,5H2,(H3,18,19,22,25)(H2,20,21,24,26)
  • InChiKey: XOIZLOGJRADKGZ-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
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
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 hypothetical protein 0.0253 0.3134 1
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0477 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0054 0.0477 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0054 0.0477 0.0451
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.007 0.0679
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0054 0.0477 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0253 0.3134 0.3116
Echinococcus granulosus mitogen activated protein kinase 3 0.0054 0.0477 0.0451
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0477 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.0602 0.0576
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0054 0.0477 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0477 0.718
Loa Loa (eye worm) hypothetical protein 0.0076 0.076 0.2425
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0054 0.0477 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.033 0.1054
Onchocerca volvulus 0.0052 0.0438 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0477 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.007 0.0043
Schistosoma mansoni hypothetical protein 0.0022 0.0043 0.0242
Loa Loa (eye worm) hypothetical protein 0.0041 0.0297 0.0946
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0054 0.0477 0.1521
Echinococcus multilocularis thymidine phosphorylase 0.0765 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0054 0.0477 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0358 0.1142
Echinococcus multilocularis mitogen activated protein kinase 0.0054 0.0477 0.0451
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0438 0.1102
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0262 0.0235
Brugia malayi Bromodomain containing protein 0.0041 0.0296 0.0633
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0043 0.0136
Echinococcus granulosus survival motor neuron protein 1 0.0253 0.3134 0.3116
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.007 0.0043
Echinococcus multilocularis mitogen activated protein kinase 3 0.0054 0.0477 0.0451
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0054 0.0477 0.5
Brugia malayi Bromodomain containing protein 0.008 0.0821 0.2368
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0054 0.0477 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.0765 1 1
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0216 0.2641 0.5
Trypanosoma brucei protein kinase, putative 0.0054 0.0477 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0477 0.5
Loa Loa (eye worm) hypothetical protein 0.0253 0.3134 1
Schistosoma mansoni bromodomain containing protein 0.0068 0.0653 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0262 0.0235
Schistosoma mansoni hypothetical protein 0.0052 0.0438 0.6557
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.0602 0.0576
Schistosoma mansoni survival motor neuron protein 0.0052 0.0438 0.6557
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0054 0.0477 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0477 0.5
Brugia malayi MAP kinase sur-1 0.0054 0.0477 0.1231

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) = 5.418 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) = 3.82 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-mediated VEGF expression in human MDA-MB-231 cells at 25 to 100 uM by ELISA 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 MMP-9 expression in human MDA-MB-231 cells at 50 to 100 uM by densitometric analysis ChEMBL. 24686016
Ki (binding) = 1.65 uM Mixed-type inhibition of human recombinant thymidine phosphorylase expressed in Escherichia coli assessed as conversion of thymidide to thymine by Lineweaver-Burk plot analysis ChEMBL. 24686016
Ratio IC50 (binding) = 11.2 Ratio of 7-deazaxanthine IC50 to compound IC50 for human recombinant thymidine phosphorylase 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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