Detailed information for compound 439445

Basic information

Technical information
  • TDR Targets ID: 439445
  • Name: 3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3- yl]oxy-6-imidazol-1-ylpyridazine
  • MW: 379.412 | Formula: C20H21N5O3
  • H donors: 0 H acceptors: 3 LogP: 2.13 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CN(CC(C1)Oc1ccc(nn1)n1cncc1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C20H21N5O3/c1-2-16(28-20-6-5-19(22-23-20)25-9-7-21-13-25)12-24(8-1)11-15-3-4-17-18(10-15)27-14-26-17/h3-7,9-10,13,16H,1-2,8,11-12,14H2
  • InChiKey: QYDFDUCNHWMTCI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[1-(1,3-benzodioxol-5-ylmethyl)-3-piperidyl]oxy]-6-imidazol-1-yl-pyridazine
  • 3-[[1-(1,3-benzodioxol-5-ylmethyl)-3-piperidinyl]oxy]-6-(1-imidazolyl)pyridazine
  • 3-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]oxy-6-imidazol-1-yl-pyridazine
  • 3-imidazol-1-yl-6-[(1-piperonyl-3-piperidyl)oxy]pyridazine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nitric oxide synthase 2, inducible 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
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0167 0.1888 0.5
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0167 0.1888 0.1758
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0167 0.1888 0.1758
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0167 0.1888 0.9736
Loa Loa (eye worm) acyl-CoA desaturase 0.0633 0.7857 1
Schistosoma mansoni fatty acid desaturase 0.0167 0.1888 1
Trypanosoma brucei delta-4 fatty acid desaturase 0.0167 0.1888 0.1758
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0167 0.1888 0.1758
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0167 0.1888 0.9736
Plasmodium falciparum stearoyl-CoA desaturase 0.0633 0.7857 1
Brugia malayi Fatty acid desaturase family protein 0.0167 0.1888 0.2403
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0167 0.1888 0.1758
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0032 0.0158 0.0837
Brugia malayi Delta5 fatty acid desaturase 0.0167 0.1888 0.2403
Trypanosoma cruzi fatty acid desaturase, putative 0.0633 0.7857 0.7822
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0032 0.0158 0.0048
Onchocerca volvulus 0.0801 1 1
Trypanosoma brucei fatty acid desaturase, putative 0.0801 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0032 0.0158 0.0837
Brugia malayi Fatty acid desaturase family protein 0.0167 0.1888 0.2403
Echinococcus granulosus Fatty acid desaturase type 1 0.0167 0.1888 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0633 0.7857 1
Loa Loa (eye worm) fatty acid desaturase 0.0167 0.1888 0.2403
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0167 0.1888 0.9736
Trypanosoma cruzi fatty acid desaturase, putative 0.0801 1 1
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0167 0.1888 0.1758
Leishmania major delta-4 fatty acid desaturase 0.0167 0.1888 0.1797
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0167 0.1888 0.1797
Brugia malayi FAD binding domain containing protein 0.0032 0.0158 0.0201
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0032 0.0158 0.0061
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0167 0.1888 1
Onchocerca volvulus 0.0801 1 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0167 0.1888 0.1797
Mycobacterium ulcerans hypothetical protein 0.0167 0.1888 0.9736
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0167 0.1888 0.1758
Loa Loa (eye worm) hypothetical protein 0.0167 0.1888 0.2403
Leishmania major delta-12 fatty acid desaturase 0.0167 0.1888 0.1797
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0032 0.0158 0.0837
Chlamydia trachomatis sulfite reductase 0.002 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0167 0.1888 0.9736
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0167 0.1888 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0167 0.1888 0.9736
Mycobacterium ulcerans electron transfer protein FdxB 0.0171 0.1935 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0167 0.1888 0.1797
Schistosoma mansoni cytochrome P450 reductase 0.0032 0.0158 0.0837
Trypanosoma cruzi fatty acid desaturase, putative 0.0633 0.7857 0.7822
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0171 0.1935 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0158 0.0201
Trichomonas vaginalis sulfite reductase, putative 0.0032 0.0158 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0032 0.0158 0.0837
Leishmania major p450 reductase, putative 0.0032 0.0158 0.0048
Leishmania major delta-5 fatty acid desaturase 0.0167 0.1888 0.1797
Loa Loa (eye worm) FAD binding domain-containing protein 0.0032 0.0158 0.0201
Loa Loa (eye worm) fatty acid desaturase 0.0167 0.1888 0.2403
Brugia malayi acyl-CoA desaturase 0.0633 0.7857 1
Leishmania major delta-6 fatty acid desaturase 0.0167 0.1888 0.1797
Giardia lamblia Hypothetical protein 0.0029 0.0111 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0167 0.1888 0.1758
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0167 0.1888 0.1758
Brugia malayi flavodoxin family protein 0.0032 0.0158 0.0201
Leishmania major fatty acid desaturase, putative 0.0167 0.1888 0.1797
Leishmania major fatty-acid desaturase, putative 0.0801 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0167 0.1888 0.1758
Giardia lamblia Nitric oxide synthase, inducible 0.0029 0.0111 0.5
Leishmania major fatty acid desaturase, putative 0.0167 0.1888 0.1797
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0167 0.1888 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0167 0.1888 0.1797
Loa Loa (eye worm) FAT-3 protein 0.0167 0.1888 0.2403
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0167 0.1888 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 52 nM Inhibition of nitric oxide formation in human A172 cells ChEMBL. 17368901
IC50 (binding) = 590 nM Inhibition of tetracycline-induced iNOS expressed in SF9 cells ChEMBL. 17368901
IC50 (binding) = 590 nM Inhibition of tetracycline-induced iNOS expressed in SF9 cells ChEMBL. 17368901
Ratio IC50 (binding) > 17 Selectivity for iNOS over nNOS in tetracycline-induced system ChEMBL. 17368901
Ratio IC50 (binding) > 17 Selectivity for iNOS over eNOS in tetracycline-induced system ChEMBL. 17368901

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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