Detailed information for compound 415387

Basic information

Technical information
  • TDR Targets ID: 415387
  • Name: N-(furan-2-ylmethyl)-2-[1-(2-imidazol-1-ylpyr imidin-4-yl)piperidin-2-yl]acetamide
  • MW: 366.417 | Formula: C19H22N6O2
  • H donors: 1 H acceptors: 4 LogP: 1.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC1CCCCN1c1ccnc(n1)n1cncc1)NCc1ccco1
  • InChi: 1S/C19H22N6O2/c26-18(22-13-16-5-3-11-27-16)12-15-4-1-2-9-25(15)17-6-7-21-19(23-17)24-10-8-20-14-24/h3,5-8,10-11,14-15H,1-2,4,9,12-13H2,(H,22,26)
  • InChiKey: IZHMORDLBSKBHC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-furylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-2-piperidyl]acetamide
  • N-(2-furylmethyl)-2-[1-[2-(1-imidazolyl)-4-pyrimidinyl]-2-piperidinyl]acetamide
  • N-(furan-2-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]ethanamide
  • N-(2-furfuryl)-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
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0032 0.1764 0.1764
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.009 1 1
Brugia malayi FAD binding domain containing protein 0.0032 0.1764 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.009 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0032 0.1764 0.1764
Loa Loa (eye worm) FAD binding domain-containing protein 0.0032 0.1764 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.009 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0032 0.1764 0.1764
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0032 0.1764 0.1764
Chlamydia trachomatis sulfite reductase 0.002 0 0.5
Giardia lamblia Rrm3p helicase 0.009 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0032 0.1764 0.0599
Entamoeba histolytica DNA repair and recombination protein, putative 0.009 1 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.009 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.009 1 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.009 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0032 0.1764 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0032 0.1764 0.1764
Plasmodium falciparum nitric oxide synthase, putative 0.0032 0.1764 0.5
Entamoeba histolytica hypothetical protein, conserved 0.009 1 0.5
Leishmania major p450 reductase, putative 0.0032 0.1764 0.0599
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.009 1 1
Brugia malayi flavodoxin family protein 0.0032 0.1764 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.009 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0032 0.1764 1
Trichomonas vaginalis sulfite reductase, putative 0.0032 0.1764 0.0599
Trichomonas vaginalis conserved hypothetical protein 0.009 1 1
Schistosoma mansoni hypothetical protein 0.009 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.1764 1

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) = 63 nM Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation ChEMBL. 17315988
IC50 (binding) = 63 nM Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation ChEMBL. 17315988
IC50 (binding) = 260 nM Inhibition of vaccinia virus system-induced human NOS expressed in BSC1 cells ChEMBL. 17315988
Ratio IC50 (binding) = 13 Selectivity ratio, IC50 for bcNOS/IC50 for iNOS using vaccinia virus-induced system in BSC1 cells ChEMBL. 17315988
Ratio IC50 (binding) = 140 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.