Detailed information for compound 416807

Basic information

Technical information
  • TDR Targets ID: 416807
  • Name: N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imida zol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetami de
  • MW: 436.507 | Formula: C23H28N6O3
  • H donors: 1 H acceptors: 4 LogP: 2.34 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)CNC(=O)CC1CCCCN1c1ccnc(n1)n1ccnc1
  • InChi: 1S/C23H28N6O3/c1-31-19-7-6-17(13-20(19)32-2)15-26-22(30)14-18-5-3-4-11-29(18)21-8-9-25-23(27-21)28-12-10-24-16-28/h6-10,12-13,16,18H,3-5,11,14-15H2,1-2H3,(H,26,30)
  • InChiKey: XBKKUUPXEKAGJX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-2-piperidyl]acetamide
  • N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[2-(1-imidazolyl)-4-pyrimidinyl]-2-piperidinyl]acetamide
  • N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]ethanamide
  • 2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-2-piperidyl]-N-veratryl-acetamide
  • N-(3,4-dimethoxybenzyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-2-piperidyl]acetamide

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
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0187 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0032 0.0938 0.0739
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0032 0.0938 0.0856
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0071 0.3235 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0032 0.0938 0.0739
Schistosoma mansoni cytochrome P450 reductase 0.0032 0.0938 0.0938
Brugia malayi flavodoxin family protein 0.0032 0.0938 0.0739
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0032 0.0938 0.0739
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0071 0.3235 1
Trichomonas vaginalis sulfite reductase, putative 0.0032 0.0938 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0187 1 0.5
Leishmania major p450 reductase, putative 0.0032 0.0938 0.0856
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.002 0.0215 0.0215
Brugia malayi FAD binding domain containing protein 0.0032 0.0938 0.0739
Loa Loa (eye worm) dihydrofolate reductase 0.0187 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0029 0.0723 0.5
Brugia malayi Dihydrofolate reductase 0.0187 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0071 0.3235 1
Schistosoma mansoni dihydrofolate reductase 0.0187 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0071 0.3235 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0071 0.3235 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0071 0.3235 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0032 0.0938 0.0739
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0187 1 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0032 0.0938 0.0856
Giardia lamblia Hypothetical protein 0.0029 0.0723 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0032 0.0938 0.0739
Chlamydia trachomatis dihydrofolate reductase 0.0187 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0187 1 1
Echinococcus granulosus dihydrofolate reductase 0.0187 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0938 0.0739

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Activity against rat cerebellum iNOS upto 1 uM ChEMBL. 17315988
Activity (binding) 0 Activity against rat cerebellum iNOS upto 1 uM ChEMBL. 17315988
IC50 (binding) = 1.5 nM Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation ChEMBL. 17315988
IC50 (binding) = 1.5 nM Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation ChEMBL. 17315988
IC50 (binding) = 110 nM Inhibition of vaccinia virus system-induced human NOS expressed in BSC1 cells ChEMBL. 17315988
Ratio IC50 (binding) = 1 Selectivity ratio, IC50 for bcNOS/IC50 for iNOS using vaccinia virus-induced system in BSC1 cells ChEMBL. 17315988
Ratio IC50 (binding) = 900 Selectivity ratio, IC50 for ecNOS/IC50 for iNOS using vaccinia virus-induced system in BSC1 cells ChEMBL. 17315988

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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