Detailed information for compound 184028

Basic information

Technical information
  • TDR Targets ID: 184028
  • Name: 4-[4-[(4-methoxypyridin-2-yl)amino]piperidine -1-carbonyl]benzonitrile
  • MW: 336.388 | Formula: C19H20N4O2
  • H donors: 1 H acceptors: 3 LogP: 2.57 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccnc(c1)NC1CCN(CC1)C(=O)c1ccc(cc1)C#N
  • InChi: 1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)
  • InChiKey: SZUVGMCKKLJAFX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[4-[(4-methoxy-2-pyridyl)amino]piperidine-1-carbonyl]benzonitrile
  • 4-[[4-[(4-methoxy-2-pyridyl)amino]-1-piperidinyl]-oxomethyl]benzonitrile
  • 4-[4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl]carbonylbenzenecarbonitrile
  • 4-[4-[(4-methoxypyridin-2-yl)amino]piperidin-1-yl]carbonylbenzonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nitric oxide synthase 1 (neuronal) Starlite/ChEMBL References
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
Giardia lamblia Nitric oxide synthase, inducible 0.0052 0.7743 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0052 0.7743 0.2807
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0059 1 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.005 0.6863 0.5868
Echinococcus multilocularis isocitrate dehydrogenase 0.005 0.6863 0.5868
Loa Loa (eye worm) hypothetical protein 0.0059 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0059 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0059 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0059 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0059 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0059 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.005 0.6863 0.5868
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0059 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.6863 0.5868
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0059 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.6863 0.5868
Brugia malayi isocitrate dehydrogenase 0.005 0.6863 0.5868
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0059 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0059 1 1
Trypanosoma cruzi p450 reductase, putative 0.0059 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.005 0.6863 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.003 0.0151 0.0151
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.005 0.6863 0.5868
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.6863 1
Leishmania major cytochrome P450 reductase, putative 0.0052 0.7743 0.2807
Giardia lamblia Hypothetical protein 0.0052 0.7743 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.6863 0.5868
Leishmania major p450 reductase, putative 0.0059 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0037 0.2407 0.2407
Chlamydia trachomatis sulfite reductase 0.0037 0.2407 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0059 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.005 0.6863 0.6863
Brugia malayi Isocitrate dehydrogenase 0.005 0.6863 0.5868
Plasmodium falciparum nitric oxide synthase, putative 0.0059 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0059 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.6863 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0059 1 1
Brugia malayi FAD binding domain containing protein 0.0059 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.071 uM In vitro inhibition of human Inducible nitric oxide synthase. ChEMBL. 15163211
IC50 (binding) = 0.071 uM In vitro inhibition of human Inducible nitric oxide synthase. ChEMBL. 15163211
IC50 (binding) = 0.074 uM Inhibition of human iNOS ChEMBL. 18849972
IC50 (binding) = 1.9 uM Inhibition of human iNOS by whole cell assay ChEMBL. 18849972
IC50 (binding) = 6 uM Inhibition of human nNOS ChEMBL. 18849972
IC50 (binding) = 6.6 uM In vitro inhibition of human neuronal nitric oxide synthase. ChEMBL. 15163211
IC50 (binding) = 6.6 uM In vitro inhibition of human neuronal nitric oxide synthase. ChEMBL. 15163211
IC50 (binding) > 100 uM In vitro inhibition of human endothelial nitric oxide synthase. ChEMBL. 15163211
IC50 (binding) > 100 uM In vitro inhibition of human endothelial nitric oxide synthase. ChEMBL. 15163211
IC50 (binding) > 100 uM Inhibition of human eNOS ChEMBL. 18849972
Inhibition (binding) < 20 % Percentage inhibition of human endothelial nitric oxide synthase (eNOS) at 100 microM ChEMBL. 15163211
Inhibition (binding) < 20 % Percentage inhibition of human endothelial nitric oxide synthase (eNOS) at 100 microM ChEMBL. 15163211

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

2 literature references were collected for this gene.

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