Detailed information for compound 312849

Basic information

Technical information
  • TDR Targets ID: 312849
  • Name: 2-[benzyl(2-hydroxyethyl)amino]pyrimido[2,1-a ]isoquinolin-4-one
  • MW: 345.394 | Formula: C21H19N3O2
  • H donors: 1 H acceptors: 2 LogP: 2.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(c1cc(=O)n2c(n1)c1ccccc1cc2)Cc1ccccc1
  • InChi: 1S/C21H19N3O2/c25-13-12-23(15-16-6-2-1-3-7-16)19-14-20(26)24-11-10-17-8-4-5-9-18(17)21(24)22-19/h1-11,14,25H,12-13,15H2
  • InChiKey: FDZGJUPHRICSJS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[benzyl(2-hydroxyethyl)amino]-4-pyrimido[2,1-a]isoquinolinone
  • 2-[2-hydroxyethyl(phenylmethyl)amino]pyrimido[2,1-a]isoquinolin-4-one
  • 2-(2-hydroxyethyl-(phenylmethyl)amino)pyrimido[2,3-a]isoquinolin-4-one
  • 2-(2-hydroxyethyl-(phenylmethyl)amino)-4-pyrimido[2,3-a]isoquinolinone
  • 2-(benzyl-(2-hydroxyethyl)amino)pyrimido[2,3-a]isoquinolin-4-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein kinase, DNA-activated, catalytic polypeptide Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus DNA dependent protein kinase catalytic subunit Get druggable targets OG5_132688 All targets in OG5_132688
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit Get druggable targets OG5_132688 All targets in OG5_132688
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
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0101 0.2727 1
Plasmodium falciparum plasmepsin I 0.0101 0.2727 1
Giardia lamblia GTOR 0.0022 0 0.5
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0024 0.0073 0.0267
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0024 0.0073 0.0077
Brugia malayi hypothetical protein 0.0024 0.0073 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0024 0.0073 0.0077
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0024 0.0073 0.0077
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0024 0.0073 0.0077
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0024 0.0073 0.0077
Brugia malayi aspartic protease BmAsp-1, identical 0.0024 0.0073 1
Brugia malayi Pepsin A precursor 0.0024 0.0073 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0 0.5
Toxoplasma gondii aspartyl protease 0.0024 0.0073 0.0267
Plasmodium falciparum plasmepsin VI 0.0101 0.2727 1
Plasmodium vivax aspartyl proteinase, putative 0.0101 0.2727 1
Onchocerca volvulus 0.0024 0.0073 0.5
Schistosoma mansoni memapsin-2 (A01 family) 0.0024 0.0073 0.0077
Loa Loa (eye worm) hypothetical protein 0.0024 0.0073 0.0267
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0024 0.0073 0.0077
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0 0.5
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0101 0.2727 0.2727
Schistosoma mansoni cathepsin D (A01 family) 0.0299 0.9499 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0101 0.2727 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0 0.5
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0024 0.0073 0.0267
Toxoplasma gondii aspartyl protease ASP1 0.0101 0.2727 1
Schistosoma mansoni cathepsin D (A01 family) 0.0299 0.9499 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.2727 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0101 0.2727 0.2871
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0022 0 0.5
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0022 0 0.5
Brugia malayi Eukaryotic aspartyl protease family protein 0.0024 0.0073 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0024 0.0073 0.0077
Plasmodium falciparum plasmepsin II 0.0101 0.2727 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0313 1 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0101 0.2727 1
Plasmodium falciparum plasmepsin IV 0.0101 0.2727 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0 0.5
Brugia malayi aspartic protease BmAsp-2, identical 0.0024 0.0073 1
Brugia malayi hypothetical protein 0.0024 0.0073 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0022 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0024 0.0073 0.0077
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0101 0.2727 0.2727
Loa Loa (eye worm) aspartyl protease 6 0.0024 0.0073 0.0267
Toxoplasma gondii aspartyl protease ASP3 0.0024 0.0073 0.0267
Plasmodium vivax plasmepsin IV, putative 0.0101 0.2727 1
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.3011 1
Leishmania major hypothetical protein, conserved 0.0114 0.3155 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0073 0.0267
Onchocerca volvulus 0.0024 0.0073 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibition of DNA dependent protein kinase isolated from HeLa cells ChEMBL. 15658870
IC50 (binding) > 10 uM Inhibition of DNA dependent protein kinase isolated from HeLa cells ChEMBL. 15658870

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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