Detailed information for compound 1208610

Basic information

Technical information
  • TDR Targets ID: 1208610
  • Name: N-butyl-4-(6-ethoxypyridazin-3-yl)oxy-6-morph olin-4-yl-1,3,5-triazin-2-amine
  • MW: 375.426 | Formula: C17H25N7O3
  • H donors: 1 H acceptors: 5 LogP: 2.41 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCNc1nc(Oc2ccc(nn2)OCC)nc(n1)N1CCOCC1
  • InChi: 1S/C17H25N7O3/c1-3-5-8-18-15-19-16(24-9-11-25-12-10-24)21-17(20-15)27-14-7-6-13(22-23-14)26-4-2/h6-7H,3-5,8-12H2,1-2H3,(H,18,19,20,21)
  • InChiKey: GDRKIGLZRBUCJT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-butyl-4-(6-ethoxypyridazin-3-yl)oxy-6-morpholino-1,3,5-triazin-2-amine
  • N-butyl-4-[(6-ethoxy-3-pyridazinyl)oxy]-6-morpholino-1,3,5-triazin-2-amine
  • butyl-[4-(6-ethoxypyridazin-3-yl)oxy-6-morpholino-s-triazin-2-yl]amine
  • D163-0020
  • NCGC00116522-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0672 0.2742 0.2742
Brugia malayi Importin beta-1 subunit 0.0063 0.0085 0.0085
Brugia malayi MAP kinase sur-1 0.0055 0.0049 0.0049
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0055 0.0049 0.0049
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Trypanosoma cruzi importin beta-1 subunit, putative 0.0051 0.0033 0.0033
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0055 0.0049 0.0049
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0051 0.0033 0.0072
Echinococcus multilocularis Niemann Pick C1 protein 0.0962 0.4005 0.4005
Loa Loa (eye worm) hypothetical protein 0.0962 0.4005 0.4005
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1022 1
Plasmodium vivax importin-beta 2, putative 0.0063 0.0085 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1096 0.4591 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.2335 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0254 0.0917 0.0917
Brugia malayi CHE-14 protein 0.0962 0.4005 0.4005
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0055 0.0049 0.5733
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.2335 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2335 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0049 0.0106
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0036 0.0036
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0049 0.0106
Brugia malayi RNA, U transporter 1 0.0179 0.0591 0.0591
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.0049 0.0049
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0049 0.0106
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1096 0.4591 1
Trichomonas vaginalis conserved hypothetical protein 0.0962 0.4005 0.8725
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Echinococcus multilocularis protein dispatched 1 0.0962 0.4005 0.4005
Echinococcus multilocularis importin subunit beta 1 0.0063 0.0085 0.0085
Onchocerca volvulus 0.006 0.0071 1
Loa Loa (eye worm) hypothetical protein 0.2335 1 1
Schistosoma mansoni survival motor neuron protein 0.0052 0.0036 0.0036
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.0049 0.0049
Loa Loa (eye worm) hypothetical protein 0.006 0.0071 0.0071
Echinococcus multilocularis mitogen activated protein kinase 3 0.0055 0.0049 0.0049
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.2335 1 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0962 0.4005 0.4005
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.2335 1 1
Schistosoma mansoni hypothetical protein 0.0052 0.0036 0.0036
Echinococcus multilocularis protein patched 0.0962 0.4005 0.4005
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1096 0.4591 1
Schistosoma mansoni hypothetical protein 0.0672 0.2742 0.2742
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0962 0.4005 0.4005
Echinococcus granulosus Niemann Pick C1 protein 0.0962 0.4005 0.4005
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0055 0.0049 0.0049
Echinococcus granulosus tumor protein p63 0.0408 0.1591 0.1591
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0051 0.0033 0.0072
Echinococcus granulosus sterol regulatory element binding protein 0.0962 0.4005 0.4005
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0962 0.4005 0.4005
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.0049 0.0049
Plasmodium falciparum importin beta, putative 0.0063 0.0085 0.5
Trypanosoma brucei protein kinase, putative 0.0055 0.0049 0.0049
Schistosoma mansoni patched 1 0.0962 0.4005 0.4005
Leishmania major importin beta-1 subunit, putative 0.0051 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0063 0.0085 0.0085
Echinococcus multilocularis tumor protein p63 0.0408 0.1591 0.1591
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0055 0.0049 0.0049
Echinococcus granulosus Protein patched homolog 1 0.0962 0.4005 0.4005
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0055 0.0049 0.0049
Echinococcus granulosus survival motor neuron protein 1 0.0254 0.0917 0.0917
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.2335 1 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.0917 0.0917
Echinococcus granulosus importin subunit beta 1 0.0063 0.0085 0.0085
Toxoplasma gondii HEAT repeat-containing protein 0.0063 0.0085 1
Trichomonas vaginalis importin beta-1, putative 0.0051 0.0033 0.0072
Schistosoma mansoni importin beta-1 0.0063 0.0085 0.0085
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.2335 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1096 0.4591 1
Brugia malayi hypothetical protein 0.0254 0.0917 0.0917
Echinococcus granulosus mitogen activated protein kinase 3 0.0055 0.0049 0.0049
Echinococcus granulosus snurportin 1 0.0672 0.2742 0.2742
Trypanosoma brucei importin beta-1 subunit, putative 0.0063 0.0085 0.0085
Entamoeba histolytica hypothetical protein 0.0051 0.0033 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0063 0.0085 0.0085
Echinococcus granulosus mitogen activated protein kinase 0.0055 0.0049 0.0049
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0049 0.0106
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0055 0.0049 0.0049
Onchocerca volvulus 0.0052 0.0036 0.5072
Echinococcus multilocularis mitogen activated protein kinase 0.0055 0.0049 0.0049
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0071 0.0071
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2335 1 1
Echinococcus multilocularis snurportin 1 0.0672 0.2742 0.2742

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (binding) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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

No literature references available for this target.

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