Detailed information for compound 265287

Basic information

Technical information
  • TDR Targets ID: 265287
  • Name: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)pipe razin-1-yl]-(6-methoxy-2,3-dihydro-1,4-benzod ioxin-2-yl)methanone
  • MW: 481.501 | Formula: C24H27N5O6
  • H donors: 1 H acceptors: 3 LogP: 2.31 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)OCC(O2)C(=O)N1CCN(CC1)c1nc(N)c2c(n1)cc(c(c2)OC)OC
  • InChi: 1S/C24H27N5O6/c1-31-14-4-5-17-20(10-14)34-13-21(35-17)23(30)28-6-8-29(9-7-28)24-26-16-12-19(33-3)18(32-2)11-15(16)22(25)27-24/h4-5,10-12,21H,6-9,13H2,1-3H3,(H2,25,26,27)
  • InChiKey: RRIDWOCNSSODKC-UHFFFAOYSA-N  

Network

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Synonyms

  • [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methanone
  • [4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methanone
  • [4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methanone
  • [4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-(6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adrenergic receptor alpha-1 Starlite/ChEMBL 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
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0057 0.278 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.029 0.029
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.029 0.1045
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.029 0.029
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.029 0.029
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.029 0.029
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.029 0.1045
Echinococcus multilocularis mitogen activated protein kinase 0.0057 0.278 0.278
Echinococcus multilocularis mitogen activated protein kinase 3 0.0057 0.278 0.278
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.029 0.1045
Schistosoma mansoni hypothetical protein 0.0189 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0057 0.278 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.029 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.029 0.1045
Schistosoma mansoni thyroid hormone receptor 0.0011 0.029 0.029
Schistosoma mansoni thyroid hormone receptor 0.0011 0.029 0.029
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.029 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.1045
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0057 0.278 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.1045
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.029 0.1045
Trypanosoma brucei protein kinase, putative 0.0057 0.278 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.029 0.1045
Schistosoma mansoni serine/threonine protein kinase 0.0057 0.278 0.278
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.1045
Echinococcus granulosus mitogen activated protein kinase 0.0057 0.278 0.278
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.029 0.029
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.029 0.1045
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.029 0.1045
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.029 0.029
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.029 0.029
Brugia malayi nuclear receptor NHR-88 0.0011 0.029 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.029 0.1045
Brugia malayi nuclear hormone receptor 0.0011 0.029 0.1045
Schistosoma mansoni hypothetical protein 0.0189 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.278 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0057 0.278 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.029 0.029
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.029 0.029
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.278 0.5
Brugia malayi MAP kinase sur-1 0.0057 0.278 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.029 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.029 0.1045
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.029 0.029
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.1045
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.029 0.1045
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.029 0.1045
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.278 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0057 0.278 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.029 0.029
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.029 0.029
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.278 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.029 0.1045
Echinococcus granulosus FTZ F1 alpha 0.0011 0.029 0.029
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0057 0.278 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.029 0.1045
Brugia malayi steroid hormone receptor 0.0011 0.029 0.1045
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.029 0.1045
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.029 0.029
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0057 0.278 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.1045
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.1045
Echinococcus granulosus mitogen activated protein kinase 3 0.0057 0.278 0.278
Giardia lamblia Kinase, CMGC MAPK 0.0057 0.278 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.029 0.029
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.029 0.029
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.029 0.029
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.029 0.1045
Schistosoma mansoni coup transcription factor 0.0011 0.029 0.029
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.029 0.029
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.029 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.029 0.1045
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.029 0.029
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0011 0.029 0.1045
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.029 0.1045
Echinococcus multilocularis geminin 0.0189 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.029 0.029
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.029 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0057 0.278 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.029 0.029
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.029 0.029
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.029 0.1045
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.029 0.1045
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.029 0.029
Brugia malayi ecdysteroid receptor 0.0011 0.029 0.1045
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.029 0.029
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.029 0.1045
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.029 0.029
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.029 0.1045
Onchocerca volvulus 0.0011 0.029 0.5
Schistosoma mansoni nuclear hormone receptor 0.0011 0.029 0.029
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0057 0.278 0.5

Activities

Activity type Activity value Assay description Source Reference
EC40 (functional) nM Antagonist activity against prejunctional alpha-2 adrenergic receptor was measured by Kerbs super fused rabbit pulmonary artery preparations labeled with [3H]- norepinephrine ;NA means no activity. ChEMBL. 2879919
EC40 (functional) 0 nM Antagonist activity against prejunctional alpha-2 adrenergic receptor was measured by Kerbs super fused rabbit pulmonary artery preparations labeled with [3H]- norepinephrine ;NA means no activity. ChEMBL. 2879919
EC40 (functional) = 10 nM Antagonist activity against post junctional Alpha-1 adrenergic receptor was measured by Kerbs super fused rabbit pulmonary artery preparations labeled with [3H]- norepinephrine. ChEMBL. 2879919
EC40 (functional) = 10 nM Antagonist activity against post junctional Alpha-1 adrenergic receptor was measured by Kerbs super fused rabbit pulmonary artery preparations labeled with [3H]- norepinephrine. ChEMBL. 2879919
Ki (binding) nM Tested for its binding affinity for alpha-2 adrenergic receptor site by displacement of [3H]-clonidine at 10e-6 M concentration;NA means no activity ChEMBL. 2879919
Ki (binding) 0 nM Tested for its binding affinity for alpha-2 adrenergic receptor site by displacement of [3H]-clonidine at 10e-6 M concentration;NA means no activity ChEMBL. 2879919
Ki (binding) = 5.6 nM Compound was tested for its binding affinity for alpha1 adrenoceptor site by displacement of [3H]-clonidine at 10e-6 M concentration ChEMBL. 2879919
Ki (binding) = 5.6 nM Compound was tested for its binding affinity for alpha1 adrenoceptor site by displacement of [3H]-clonidine at 10e-6 M concentration ChEMBL. 2879919
Reduction (functional) = 23 % Percent reduction in blood pressure in spontaneously hypertensive rats (SHR) at peroral dose of 5 mg/kg was determined after 6 hr ChEMBL. 2879919
Reduction (functional) = 34 % Percent reduction in blood pressure in spontaneously hypertensive rats (SHR) at peroral dose of 5 mg/kg was determined after 1 hr ChEMBL. 2879919

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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