Detailed information for compound 432767

Basic information

Technical information
  • TDR Targets ID: 432767
  • Name: 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-tr idec-1-ynylpyrimidine-2,4-dione
  • MW: 390.516 | Formula: C22H34N2O4
  • H donors: 2 H acceptors: 3 LogP: 5.17 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCC#Cc1cn([C@H]2CC[C@H](O2)CO)c(=O)[nH]c1=O
  • InChi: 1S/C22H34N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-16-24(22(27)23-21(18)26)20-15-14-19(17-25)28-20/h16,19-20,25H,2-11,14-15,17H2,1H3,(H,23,26,27)/t19-,20+/m0/s1
  • InChiKey: YARKLMAAIHYMGS-VQTJNVASSA-N  

Network

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Synonyms

  • 1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-tridec-1-ynyl-pyrimidine-2,4-dione
  • 1-[(2R,5S)-5-(hydroxymethyl)-2-tetrahydrofuranyl]-5-tridec-1-ynylpyrimidine-2,4-dione
  • 1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-tridec-1-ynyl-pyrimidine-2,4-dione
  • 1-[(2R,5S)-5-methyloltetrahydrofuran-2-yl]-5-tridec-1-ynyl-pyrimidine-2,4-quinone

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 granulosus Blood coagulation inhibitor Disintegrin 0.0112 0.0972 0.2128
Echinococcus granulosus adam 17 protease 0.0197 0.3865 0.86
Giardia lamblia Macrophage migration inhibitory factor 0.0273 0.6481 0.5
Leishmania major macrophage migration inhibitory factor-like protein 0.0273 0.6481 0.5
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0179 0.3254 1
Echinococcus multilocularis adam 17 protease 0.0179 0.3254 0.7233
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0215 0.4491 1
Brugia malayi Bm-MIF-1, identical 0.0273 0.6481 1
Leishmania major macrophage migration inhibitory factor-like protein 0.0273 0.6481 0.5
Brugia malayi Matrixin family protein 0.0143 0.2025 0.3124
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0112 0.0972 0.2128
Plasmodium falciparum macrophage migration inhibitory factor 0.0273 0.6481 0.5
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0273 0.6481 0.6038
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0273 0.6481 0.5
Loa Loa (eye worm) matrixin family protein 0.0143 0.2025 0.102
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0273 0.6481 0.5
Onchocerca volvulus Matrilysin homolog 0.0131 0.162 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0131 0.162 1
Loa Loa (eye worm) matrixin family protein 0.0131 0.162 0.0564
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0085 0.0022 0.0066
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0273 0.6481 0.5
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0085 0.0022 0.0033
Trichomonas vaginalis conserved hypothetical protein 0.0273 0.6481 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0215 0.4491 1
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0273 0.6481 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 100 ug ml-1 Cytotoxicity against Vero cells by MTT assay ChEMBL. 17696514
CC50 (ADMET) > 100 ug ml-1 Cytotoxicity against human foreskin fibroblast cells by MTT assay ChEMBL. 17696514
Inhibition (functional) = 50 % Antimycobacterial activity against Mycobacterium tuberculosis H37Ra at 10 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 50 % Antimycobacterial activity against Mycobacterium tuberculosis H37Ra at 1 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 50 % Antimycobacterial activity against Mycobacterium tuberculosis H37Ra at 10 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 50 % Antimycobacterial activity against Mycobacterium tuberculosis H37Ra at 1 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 60 % Antimycobacterial activity against Mycobacterium bovis BCG at 1 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 80 % Antimycobacterial activity against Mycobacterium avium ATCC 25291 at 10 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 100 % Antimycobacterial activity against Mycobacterium tuberculosis H37Ra at 100 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 100 % Antimycobacterial activity against Mycobacterium bovis BCG at 100 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 100 % Antimycobacterial activity against Mycobacterium avium ATCC 25291 at 100 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 100 % Antimycobacterial activity against Mycobacterium tuberculosis H37Ra at 50 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 100 % Antimycobacterial activity against Mycobacterium bovis BCG at 50 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 100 % Antimycobacterial activity against Mycobacterium bovis BCG at 10 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 100 % Antimycobacterial activity against Mycobacterium avium ATCC 25291 at 50 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 100 % Antimycobacterial activity against Mycobacterium tuberculosis H37Ra at 100 uM by microplate alamar blue assay ChEMBL. 17696514
Inhibition (functional) = 100 % Antimycobacterial activity against Mycobacterium tuberculosis H37Ra at 50 uM by microplate alamar blue assay ChEMBL. 17696514
MIC90 (functional) = 1 ug ml-1 Antimycobacterial activity against Mycobacterium bovis BCG by microplate alamar blue assay ChEMBL. 17696514
MIC90 (functional) = 10 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Ra by microplate alamar blue assay ChEMBL. 17696514
MIC90 (functional) = 10 ug ml-1 Antimycobacterial activity against Mycobacterium avium ATCC 25291 by microplate alamar blue assay ChEMBL. 17696514
MIC90 (functional) = 10 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Ra by microplate alamar blue assay ChEMBL. 17696514

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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