Detailed information for compound 996577

Basic information

Technical information
  • TDR Targets ID: 996577
  • Name: 2-(6-methoxy-4-methylquinazolin-2-yl)guanidin e
  • MW: 231.254 | Formula: C11H13N5O
  • H donors: 2 H acceptors: 2 LogP: 0.94 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(C)nc(n2)NC(=N)N
  • InChi: 1S/C11H13N5O/c1-6-8-5-7(17-2)3-4-9(8)15-11(14-6)16-10(12)13/h3-5H,1-2H3,(H4,12,13,14,15,16)
  • InChiKey: KPRNJNPVSRLVHN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(6-methoxy-4-methyl-quinazolin-2-yl)guanidine
  • 2-(6-methoxy-4-methyl-2-quinazolinyl)guanidine
  • EU-0040045
  • CBDivE_012170
  • SBB000707
  • BAS 00126891
  • N-(6-Methoxy-4-methyl-quinazolin-2-yl)-guanidine
  • TimTec1_000043
  • ZINC04311712

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR)) DNA polymerase No references

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 DNA polymerase delta catalytic subunit, putative 0.0023 1 0.5
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0023 1 0.5
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0023 1 0.5
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0023 1 0.5
Onchocerca volvulus DNA polymerase homolog 0.0023 1 0.5
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0023 1 0.5
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0023 1 0.5
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0023 1 0.5
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0023 1 0.5
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0023 1 0.5
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0023 1 0.5
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0023 1 1
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0023 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Plasmodium vivax DNA polymerase epsilon, catalytic subunit a, putative 0.0023 1 0.5
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0023 1 0.5
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0023 1 1
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0023 1 0.5
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0023 1 0.5
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0023 1 0.5
Brugia malayi DNA polymerase alpha catalytic subunit 0.0023 1 0.5
Toxoplasma gondii DNA polymerase family B protein 0.0023 1 0.5
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0023 1 1
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0023 1 0.5
Plasmodium vivax DNA polymerase alpha, putative 0.0023 1 0.5
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0023 1 0.5
Plasmodium vivax DNA polymerase zeta catalytic subunit, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0023 1 0.5
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0023 1 0.5
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0023 1 0.5
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0023 1 0.5
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0023 1 0.5
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.0023 1 0.5
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0023 1 0.5
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0023 1 0.5
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0023 1 0.5
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0023 1 0.5
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0023 1 1
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0023 1 0.5
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0023 1 1
Trichomonas vaginalis DNA polymerase II, putative 0.0023 1 1
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0023 1 0.5
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0023 1 0.5
Toxoplasma gondii DNA polymerase 0.0023 1 0.5
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0023 1 0.5
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0023 1 0.5
Brugia malayi DNA polymerase delta catalytic subunit 0.0023 1 0.5
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0023 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 = 57.51 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.712 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.867 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IC50 (binding) = 7400 nM Inhibition Assay BINDINGDB. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.