Detailed information for compound 1536166

Basic information

Technical information
  • TDR Targets ID: 1536166
  • Name: 2,2-di(phenyl)-4-piperidin-1-ylpentanenitrile
  • MW: 318.455 | Formula: C22H26N2
  • H donors: 0 H acceptors: 1 LogP: 4.77 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N1CCCCC1)CC(c1ccccc1)(c1ccccc1)C#N
  • InChi: 1S/C22H26N2/c1-19(24-15-9-4-10-16-24)17-22(18-23,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-3,5-8,11-14,19H,4,9-10,15-17H2,1H3
  • InChiKey: ILJNEWQDWFOAGR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2,2-di(phenyl)-4-(1-piperidyl)pentanenitrile
  • 2,2-di(phenyl)-4-piperidino-valeronitrile
  • 2,2-di(phenyl)-4-piperidin-1-yl-pentanenitrile
  • 5424-11-3
  • gamma-Methyl-alpha,alpha-diphenylpiperidine-1-butyronitrile
  • EINECS 226-560-8
  • NCI60_000702
  • NCIStruc2_000799
  • 2,2-diphenyl-4-(1-piperidinyl)pentanenitrile
  • NSC13176
  • NCIStruc1_001136

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0087 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0046 0.1969 0.1969
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0087 1 1
Brugia malayi nuclear hormone receptor 0.0087 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0087 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0041 0.1005 0.1005
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0087 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0087 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0087 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0041 0.1005 0.1005
Brugia malayi nuclear receptor RXR 0.0041 0.1005 0.1005
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.4768 0.4768
Brugia malayi nuclear receptor NHR-88 0.0087 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0087 1 1
Brugia malayi hypothetical protein 0.0046 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0041 0.1005 0.1005
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0046 0.1969 0.1969
Brugia malayi nuclear receptor RXR 0.0046 0.1969 0.1969
Echinococcus multilocularis ecdysone induced protein 78C 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.4768 0.4768
Brugia malayi Nuclear hormone receptor-like 1 0.0087 1 1
Brugia malayi hypothetical protein 0.0041 0.1005 0.1005
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1005 0.1005
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1005 0.1005
Loa Loa (eye worm) hypothetical protein 0.0041 0.1005 0.1005
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0087 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0046 0.1969 0.1071
Loa Loa (eye worm) hypothetical protein 0.0087 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.1036 0.0035
Loa Loa (eye worm) hypothetical protein 0.0046 0.1969 0.1969
Brugia malayi nuclear receptor NHR-88 0.0041 0.1005 0.1005
Loa Loa (eye worm) hypothetical protein 0.0087 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0087 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0087 1 1
Brugia malayi Nuclear hormone receptor E75 0.0041 0.1005 0.1005
Loa Loa (eye worm) hypothetical protein 0.0041 0.1005 0.1005
Loa Loa (eye worm) hypothetical protein 0.0041 0.1036 0.1036
Loa Loa (eye worm) nuclear receptor NHR-67 0.0041 0.1005 0.1005
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0087 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0087 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0087 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0087 1 1
Brugia malayi hypothetical protein 0.0046 0.1969 0.1969
Brugia malayi nuclear hormone receptor family member odr-7 0.0041 0.1005 0.1005
Loa Loa (eye worm) hypothetical protein 0.0041 0.1005 0.1005
Loa Loa (eye worm) steroid hormone receptor 0.0087 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0041 0.1005 0.1005
Loa Loa (eye worm) hypothetical protein 0.0041 0.1005 0.1005
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0087 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0041 0.1005 0.1005
Loa Loa (eye worm) hypothetical protein 0.0046 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0041 0.1005 0.1005
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0087 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1005 0.1005
Onchocerca volvulus 0.0087 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0087 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.4768 0.4768
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0087 1 1
Loa Loa (eye worm) DR-78 0.0041 0.1005 0.1005
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0087 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0046 0.1969 0.1071
Schistosoma mansoni nuclear hormone receptor 0.0087 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0087 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0087 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0087 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0087 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0041 0.1005 0.1005
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0087 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0046 0.1969 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0087 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0087 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1969 0.1969
Brugia malayi nuclear receptor NHR-67 0.0041 0.1005 0.1005
Onchocerca volvulus Bile acid receptor homolog 0.0087 1 1
Brugia malayi ecdysone receptor 0.0041 0.1005 0.1005
Loa Loa (eye worm) hypothetical protein 0.0087 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0087 1 1
Brugia malayi conserved hypotetical protein 0.0041 0.1005 0.1005
Brugia malayi Nuclear hormone receptor E75 0.0041 0.1005 0.1005
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1005 0.1005
Loa Loa (eye worm) hypothetical protein 0.0041 0.1005 0.1005
Brugia malayi tailless protein 0.0041 0.1005 0.1005
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0087 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0087 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1969 0.1969
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0046 0.1969 0.1071
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1969 0.1969
Loa Loa (eye worm) hypothetical protein 0.0041 0.1005 0.1005
Schistosoma mansoni retinoic acid receptor RXR 0.0087 1 1
Schistosoma mansoni coup transcription factor 0.0087 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0087 1 1
Echinococcus granulosus FTZ F1 alpha 0.0087 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.4768 0.4768
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0087 1 1
Schistosoma mansoni thyroid hormone receptor 0.0087 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0087 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0087 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1036 0.1036
Schistosoma mansoni thyroid hormone receptor 0.0087 1 1
Brugia malayi nuclear hormone receptor 0.0041 0.1005 0.1005
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0087 1 1
Brugia malayi steroid hormone receptor 0.0087 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0087 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0087 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0087 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0087 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1005 0.1005
Loa Loa (eye worm) hypothetical protein 0.0087 1 1
Brugia malayi hypothetical protein 0.0041 0.1005 0.1005
Brugia malayi Nuclear hormone receptor-like 1 0.0046 0.1969 0.1969

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.763 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.744 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.72 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.677 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.585 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.581 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.496 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.423 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.36 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.223 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

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