Detailed information for compound 206018

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 234.254 | Formula: C11H14N4O2
  • H donors: 4 H acceptors: 2 LogP: -0.68 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cc(cc(c1)O)CC1CN=C(N=C1N)N
  • InChi: 1S/C11H14N4O2/c12-10-7(5-14-11(13)15-10)1-6-2-8(16)4-9(17)3-6/h2-4,7,16-17H,1,5H2,(H4,12,13,14,15)
  • InChiKey: VEYHLVJHEUZXAA-UHFFFAOYSA-N  

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
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 1 1
Schistosoma mansoni egf-like domain protein 0.0067 1 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0054 0 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0054 0 0.5
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0067 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0054 0 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0054 0 0.5
Trichomonas vaginalis immunophilin, putative 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 1 1
Echinococcus multilocularis laminin 0.0067 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 1 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0067 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0054 0 0.5
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0067 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0054 0 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0054 0 0.5
Leishmania major fk506-binding protein 1-like protein 0.0054 0 0.5
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0054 0 0.5
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0067 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0067 1 0.5
Brugia malayi Fibulin-1 precursor 0.0067 1 1
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0067 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0067 1 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0054 0 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0054 0 0.5
Echinococcus granulosus laminin 0.0067 1 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0054 0 0.5
Echinococcus multilocularis Tolloid protein 1 0.0067 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.0054 0 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0054 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 1 1
Loa Loa (eye worm) hypothetical protein 0.0067 1 1
Echinococcus multilocularis fibrillin 1 0.0067 1 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0054 0 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0054 0 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0054 0 0.5
Onchocerca volvulus Arrow homolog 0.0067 1 0.5
Echinococcus granulosus Tolloid protein 1 0.0067 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.04 Negative logarithm of inhibition constant (-log Ki) of the compound against Dihydrofolate reductase in Escherichia coli ChEMBL. 8784450
Log 1/Ki (binding) = 3.04 Negative logarithm of inhibition constant (-log Ki) of the compound against Dihydrofolate reductase in Escherichia coli ChEMBL. 8784450

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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