Detailed information for compound 415382

Basic information

Technical information
  • TDR Targets ID: 415382
  • Name: N-[(4-chlorophenyl)methyl]-2-[1-(2-imidazol-1 -ylpyrimidin-4-yl)piperidin-2-yl]acetamide
  • MW: 410.9 | Formula: C21H23ClN6O
  • H donors: 1 H acceptors: 4 LogP: 3.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC1CCCCN1c1ccnc(n1)n1cncc1)NCc1ccc(cc1)Cl
  • InChi: 1S/C21H23ClN6O/c22-17-6-4-16(5-7-17)14-25-20(29)13-18-3-1-2-11-28(18)19-8-9-24-21(26-19)27-12-10-23-15-27/h4-10,12,15,18H,1-3,11,13-14H2,(H,25,29)
  • InChiKey: QSGAUBIKGYULKQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-chlorophenyl)methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-2-piperidyl]acetamide
  • N-[(4-chlorophenyl)methyl]-2-[1-[2-(1-imidazolyl)-4-pyrimidinyl]-2-piperidinyl]acetamide
  • N-[(4-chlorophenyl)methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]ethanamide
  • N-(4-chlorobenzyl)-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
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0032 1 0.5
Trypanosoma cruzi p450 reductase, putative 0.0032 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0032 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0032 1 0.5
Leishmania major p450 reductase, putative 0.0032 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0032 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0032 1 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0032 1 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0032 1 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0032 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0032 1 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.002 0.2291 0.2291
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0032 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0032 1 0.5
Giardia lamblia Hypothetical protein 0.0029 0.7709 0.5
Brugia malayi FAD binding domain containing protein 0.0032 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0029 0.7709 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0032 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0032 1 1
Chlamydia trachomatis sulfite reductase 0.002 0.2291 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0032 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0032 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0032 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0032 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0032 1 0.5

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) = 5.7 nM Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation ChEMBL. 17315988
IC50 (binding) = 5.7 nM Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as inhibition of NO formation ChEMBL. 17315988
IC50 (binding) = 160 nM Inhibition of vaccinia virus system-induced human NOS expressed in BSC1 cells ChEMBL. 17315988
Ratio IC50 (binding) = 8 Selectivity ratio, IC50 for bcNOS/IC50 for iNOS using vaccinia virus-induced system in BSC1 cells ChEMBL. 17315988
Ratio IC50 (binding) = 270 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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