Detailed information for compound 1658854

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 251.242 | Formula: C10H13N5O3
  • H donors: 4 H acceptors: 5 LogP: -1.26 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H](C[C@@H]1O)c1n[nH]c2c1ncnc2N
  • InChi: 1S/C10H13N5O3/c11-10-9-8(12-3-13-10)7(14-15-9)5-1-4(17)6(2-16)18-5/h3-6,16-17H,1-2H2,(H,14,15)(H2,11,12,13)/t4-,5+,6+/m0/s1
  • InChiKey: OHPIJEVWOFSAIQ-KVQBGUIXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0077 0 0.5
Onchocerca volvulus 0.0149 0.1462 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0149 0.1462 0.5
Onchocerca volvulus 0.0149 0.1462 0.5
Onchocerca volvulus 0.0149 0.1462 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.052 0.902 0.9238
Onchocerca volvulus 0.0149 0.1462 0.5
Brugia malayi kinase, mitochondrial precursor 0.0551 0.9643 0.9582
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0551 0.9643 0.9582
Loa Loa (eye worm) hypothetical protein 0.0504 0.8698 0.8845
Loa Loa (eye worm) hypothetical protein 0.0551 0.9643 1
Onchocerca volvulus 0.0149 0.1462 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.0551 0.9643 1
Onchocerca volvulus 0.0149 0.1462 0.5
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0568 1 1
Onchocerca volvulus 0.0149 0.1462 0.5
Onchocerca volvulus 0.0149 0.1462 0.5
Onchocerca volvulus 0.0149 0.1462 0.5
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0568 1 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0551 0.9643 0.9582
Onchocerca volvulus 0.0149 0.1462 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0149 0.1462 0.5
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0551 0.9643 1
Schistosoma mansoni pyruvate dehydrogenase 0.0551 0.9643 1
Onchocerca volvulus 0.0149 0.1462 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0077 0 0.5
Onchocerca volvulus 0.0149 0.1462 0.5
Loa Loa (eye worm) hypothetical protein 0.055 0.9638 0.9993
Onchocerca volvulus 0.0149 0.1462 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0551 0.9643 0.9582
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0223 0.2978 1
Schistosoma mansoni pyruvate dehydrogenase 0.052 0.902 0.9238
Onchocerca volvulus 0.0149 0.1462 0.5
Onchocerca volvulus 0.0149 0.1462 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.0551 0.9643 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0077 0 0.5
Onchocerca volvulus 0.0149 0.1462 0.5
Onchocerca volvulus 0.0149 0.1462 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC50 (functional) > 100 ug ml-1 Minimum inhibitory concentration required to reduce incorporation of [5-3H]-Urd into TCA-insoluble material from murine leukemia L1210 cells ChEMBL. 3820218
MIC50 (functional) = 867 ug ml-1 Inhibition of murine leukemia L1210 cell growth ChEMBL. 3820218
MIC50 (functional) > 1000 ug ml-1 Minimum inhibitory concentration required to reduce incorporation of [methyl-3H]-dThd into TCA-insoluble material from murine leukemia L1210 cells ChEMBL. 3820218
MIC50 (functional) > 1000 ug ml-1 Minimum inhibitory concentration required to reduce incorporation of [4,5-3H]leucine into TCA-insoluble material from murine leukemia L1210 cells ChEMBL. 3820218
MTC (functional) > 400 ug ml-1 Minimum cytotoxic concentration required to cause a microscopically detectable alteration of normal cell morphology in Hela cells ChEMBL. 3820218

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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