Detailed information for compound 344315

Basic information

Technical information
  • TDR Targets ID: 344315
  • Name: 5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-diph enylpentanenitrile
  • MW: 348.481 | Formula: C23H28N2O
  • H donors: 1 H acceptors: 2 LogP: 3.9 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(c1ccccc1)(c1ccccc1)CCCN1CCC(CC1)(C)O
  • InChi: 1S/C23H28N2O/c1-22(26)14-17-25(18-15-22)16-8-13-23(19-24,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,26H,8,13-18H2,1H3
  • InChiKey: QFIUGKSNPZWDNR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(4-hydroxy-4-methyl-1-piperidyl)-2,2-diphenyl-pentanenitrile
  • 5-(4-hydroxy-4-methyl-1-piperidinyl)-2,2-diphenylpentanenitrile
  • 5-(4-hydroxy-4-methyl-piperidin-1-yl)-2,2-diphenyl-pentanenitrile
  • 5-(4-hydroxy-4-methyl-piperidino)-2,2-diphenyl-valeronitrile
  • 5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-di(phenyl)pentanenitrile
  • 5-(4-hydroxy-4-methyl-1-piperidyl)-2,2-di(phenyl)pentanenitrile
  • 5-(4-hydroxy-4-methyl-1-piperidinyl)-2,2-di(phenyl)pentanenitrile
  • 5-(4-hydroxy-4-methyl-1-piperidyl)-2,2-di(phenyl)valeronitrile
  • 5-(4-hydroxy-4-methyl-piperidin-1-yl)-2,2-di(phenyl)pentanenitrile

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0032 0.0057
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.1711 0.5682 0.5682
Echinococcus multilocularis geminin 0.0166 0.0443 0.0779
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0032 0.0057
Plasmodium falciparum polyprenol reductase, putative 0.1711 0.5682 0.5
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.1711 0.5682 0.5682
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1711 0.5682 0.5682
Schistosoma mansoni synaptic glycoprotein sc2 related 0.1711 0.5682 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.0049 0.0046 0.0046
Giardia lamblia Synaptic glycoprotein SC2 0.1711 0.5682 0.5
Echinococcus multilocularis synaptic glycoprotein sc2 0.1711 0.5682 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2985 1 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.1711 0.5682 1
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.1711 0.5682 0.5682
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0032 0.0057
Loa Loa (eye worm) hypothetical protein 0.0596 0.1902 0.1902
Mycobacterium ulcerans hypothetical protein 0.2985 1 1
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1711 0.5682 0.5
Brugia malayi Synaptic glycoprotein SC2 0.1711 0.5682 0.5682
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0046 0.0046
Trichomonas vaginalis conserved hypothetical protein 0.1711 0.5682 0.5682
Brugia malayi ERG2 and Sigma1 receptor like protein 0.1166 0.3835 0.3835
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0032 0.0032
Onchocerca volvulus 0.1711 0.5682 1
Plasmodium vivax polyprenol reductase, putative 0.1711 0.5682 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.2985 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1166 0.3835 0.3835
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.1711 0.5682 0.5682
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.0644 1
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.1711 0.5682 0.5682
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0794 0.2571 0.4525
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1711 0.5682 0.5682
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0032 0.0057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0032 0.0057
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.2985 1 1
Leishmania major C-8 sterol isomerase-like protein 0.1166 0.3835 0.3835
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.1711 0.5682 1
Entamoeba histolytica steroid 5-alpha reductase, putative 0.2985 1 1
Loa Loa (eye worm) hypothetical protein 0.1711 0.5682 0.5682
Schistosoma mansoni hypothetical protein 0.0166 0.0443 0.0779
Trypanosoma brucei C-8 sterol isomerase, putative 0.1166 0.3835 0.3835
Trichomonas vaginalis conserved hypothetical protein 0.1711 0.5682 0.5682
Mycobacterium leprae conserved hypothetical protein 0.0035 0 0.5
Echinococcus granulosus geminin 0.0166 0.0443 0.0779
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2985 1 1
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1711 0.5682 1
Schistosoma mansoni hypothetical protein 0.0166 0.0443 0.0779
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0032 0.0057
Echinococcus granulosus synaptic glycoprotein sc2 0.1711 0.5682 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1711 0.5682 0.5682
Loa Loa (eye worm) hypothetical protein 0.1166 0.3835 0.3835
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0032 0.0032
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.2985 1 1
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.1711 0.5682 1
Loa Loa (eye worm) hypothetical protein 0.1711 0.5682 0.5682
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.2985 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2985 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0032 0.0057
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2985 1 1
Mycobacterium leprae Probable lipase LipE 0.0035 0 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.2985 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 100 uM Effective concentration against US28-mediated inositol phosphate production in COS-7 cells ChEMBL. 16190772
EC50 (functional) > 100 uM Effective concentration against US28-mediated inositol phosphate production in COS-7 cells ChEMBL. 16190772
IC50 (binding) > 100 uM Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5 ChEMBL. 16190772
IC50 (binding) > 100 uM Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5 ChEMBL. 16190772

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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