Detailed information for compound 1403960

Basic information

Technical information
  • TDR Targets ID: 1403960
  • Name: 2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl -1-morpholin-4-ylethanone
  • MW: 345.416 | Formula: C17H19N3O3S
  • H donors: 0 H acceptors: 3 LogP: 1.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1ccc(nn1)SCC(=O)N1CCOCC1
  • InChi: 1S/C17H19N3O3S/c1-22-14-4-2-3-13(11-14)15-5-6-16(19-18-15)24-12-17(21)20-7-9-23-10-8-20/h2-6,11H,7-10,12H2,1H3
  • InChiKey: OQJNKMJIWVSDKA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-1-morpholino-ethanone
  • 2-[[6-(3-methoxyphenyl)-3-pyridazinyl]thio]-1-morpholinoethanone
  • 2-[[6-(3-methoxyphenyl)pyridazin-3-yl]thio]-1-morpholino-ethanone
  • 2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanyl-1-morpholin-4-yl-ethanone
  • MLS000678645
  • SMR000323880
  • ZINC04356515

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis transfer RNA-Lys 0.0037 0.0984 0.1061
Onchocerca volvulus 0.0043 0.1241 0.134
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0096 0.0014
Onchocerca volvulus 0.0043 0.1241 0.134
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1241 0.134
Loa Loa (eye worm) hypothetical protein 0.0258 0.9268 1
Schistosoma mansoni single-minded 0.0049 0.1464 0.158
Schistosoma mansoni aryl hydrocarbon receptor 0.0049 0.1464 0.158
Loa Loa (eye worm) hypothetical protein 0.0043 0.1241 0.134
Brugia malayi beta-lactamase 0.0043 0.1241 0.134
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0013 0.0096 0.0014
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0258 0.9268 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0083 0.009
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0258 0.9268 1
Onchocerca volvulus 0.0013 0.0096 0.0104
Mycobacterium ulcerans lipase LipD 0.0043 0.1241 1
Brugia malayi Cytochrome P450 family protein 0.0012 0.0083 0.009
Loa Loa (eye worm) hypothetical protein 0.0043 0.1241 0.134
Brugia malayi beta-lactamase family protein 0.0043 0.1241 0.134
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0258 0.9268 1
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0096 0.0014
Loa Loa (eye worm) hypothetical protein 0.0043 0.1241 0.134
Mycobacterium leprae Probable lipase LipE 0.0043 0.1241 1
Leishmania major hypothetical protein, conserved 0.0043 0.1241 0.1261
Brugia malayi hypoxia-induced factor 1 0.0153 0.5335 0.5756
Mycobacterium ulcerans hypothetical protein 0.0043 0.1241 1
Onchocerca volvulus 0.0037 0.0984 0.1061
Brugia malayi bHLH-PAS transcription factor 0.0037 0.0984 0.1061
Echinococcus granulosus single minded 2 0.0037 0.0984 0.1061
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1241 0.1249
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1241 1
Brugia malayi hypothetical protein 0.0166 0.5815 0.6275
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0258 0.9268 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0083 0.009
Brugia malayi beta-lactamase family protein 0.0043 0.1241 0.134
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1241 0.1261
Echinococcus granulosus eukaryotic initiation factor 4A 0.0258 0.9268 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1241 0.1249
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0258 0.9268 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1241 0.134
Brugia malayi PAS domain containing protein 0.0049 0.1464 0.158
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0013 0.0096 0.0104
Brugia malayi Cytochrome P450 family protein 0.0012 0.0083 0.009
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0258 0.9268 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0258 0.9268 1
Leishmania major protein kinase, putative 0.0013 0.0096 0.0014
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0013 0.0096 0.0014
Trichomonas vaginalis esterase, putative 0.0043 0.1241 0.1249
Brugia malayi eukaryotic initiation factor 4A 0.0258 0.9268 1
Onchocerca volvulus 0.0043 0.1241 0.134
Loa Loa (eye worm) hypoxia-induced factor 1 0.0153 0.5335 0.5756
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1241 1
Echinococcus granulosus aryl hydrocarbon receptor 0.0013 0.0096 0.0104
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1241 0.1261
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1241 0.1249
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1241 0.134
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0258 0.9268 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0258 0.9268 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1241 0.134
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0258 0.9268 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1241 0.134
Loa Loa (eye worm) hypothetical protein 0.0166 0.5815 0.6275
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0258 0.9268 1
Loa Loa (eye worm) CYP4Cod1 0.0012 0.0083 0.009
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1241 0.1249
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0258 0.9268 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.1241 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0013 0.0096 0.0014
Treponema pallidum ATP-dependent RNA helicase 0.0258 0.9268 0.5
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0013 0.0096 0.0014
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0258 0.9268 0.9164
Loa Loa (eye worm) hypothetical protein 0.0013 0.0096 0.0104
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1241 0.1261
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1241 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0258 0.9268 0.5
Echinococcus multilocularis aryl hydrocarbon receptor 0.0013 0.0096 0.0104
Leishmania major protein kinase, putative 0.0013 0.0096 0.0014
Loa Loa (eye worm) hypothetical protein 0.0043 0.1241 0.134
Mycobacterium ulcerans putative regulatory protein 0.0037 0.0984 0.7774
Plasmodium vivax RNA helicase-1, putative 0.0258 0.9268 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0258 0.9268 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1241 0.1249
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1241 0.134
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0013 0.0096 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0258 0.9268 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0258 0.9268 1
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0013 0.0096 0.0104
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0258 0.9268 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1241 0.134
Loa Loa (eye worm) beta-lactamase 0.0043 0.1241 0.134
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0013 0.0096 0.0014
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1241 0.134
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0258 0.9268 1
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0013 0.0096 0.0104

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 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 (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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