Detailed information for compound 47531

Basic information

Technical information
  • TDR Targets ID: 47531
  • Name: 3-ethyl-9,10-dimethoxy-2-(2,4,6-trimethylphen yl)imino-6,7-dihydropyrimido[4,3-a]isoquinoli n-4-one
  • MW: 419.516 | Formula: C25H29N3O3
  • H donors: 0 H acceptors: 1 LogP: 4.3 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OC)CCn1c2cc(=Nc2c(C)cc(cc2C)C)n(c1=O)CC
  • InChi: 1S/C25H29N3O3/c1-7-27-23(26-24-16(3)10-15(2)11-17(24)4)14-20-19-13-22(31-6)21(30-5)12-18(19)8-9-28(20)25(27)29/h10-14H,7-9H2,1-6H3
  • InChiKey: ZVQQLAGXLKLVOD-UHFFFAOYSA-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
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.6114 1 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.6114 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.2477 0.2297 1
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.2137 0.1577 0.1577
Schistosoma mansoni pyruvate dehydrogenase 0.6114 1 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.6114 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1393 0 0.5
Loa Loa (eye worm) hypothetical protein 0.6114 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.5774 0.928 0.928
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.6114 1 1
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.2137 0.1577 0.1577
Trypanosoma brucei developmentally regulated phosphoprotein 0.6114 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.5774 0.928 0.928
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.6114 1 1
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.2137 0.1577 0.1577

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 61 Antihypertensive activity in conscious SH rats was assayed by calculating units of area under the curve, administered perorally (5 mg/kg) ChEMBL. 6492077
Delta blood pressure (functional) = -20 mmHg Difference in systolic blood pressure of SH rats observed prior to the first application and 2 hr after the fifth application at the oral dose of 5 mg/kg was expressed as Delta BP ChEMBL. 6492077
ED25 (functional) = 0.025 mg kg-1 Blood pressure lowering activity in anesthetized cats after intravenous administration of 5 mg/kg of compound ChEMBL. 6492077
ED25 (functional) = 0.1 mg kg-1 Dose estimated to produce 25 mm Hg fall in mean systemic blood pressure of anesthetized cat at 10 min after administration ChEMBL. 6492077
LD50 (ADMET) = 65 mg kg-1 Compound was tested for toxicity in mice after intraperitoneal administration ChEMBL. 6492077

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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