Detailed information for compound 305023

Basic information

Technical information
  • TDR Targets ID: 305023
  • Name: 5-[4-[2-[4-(dimethylamino)phenoxy]ethyl]piper azin-1-yl]-2-phenyl-2-propan-2-ylpentanenitri le
  • MW: 448.643 | Formula: C28H40N4O
  • H donors: 0 H acceptors: 1 LogP: 5.12 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(c1ccccc1)(C(C)C)CCCN1CCN(CC1)CCOc1ccc(cc1)N(C)C
  • InChi: 1S/C28H40N4O/c1-24(2)28(23-29,25-9-6-5-7-10-25)15-8-16-31-17-19-32(20-18-31)21-22-33-27-13-11-26(12-14-27)30(3)4/h5-7,9-14,24H,8,15-22H2,1-4H3
  • InChiKey: CUPFRRIDERXFMW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[4-[2-[4-(dimethylamino)phenoxy]ethyl]piperazin-1-yl]-2-isopropyl-2-phenyl-pentanenitrile
  • 5-[4-[2-[4-(dimethylamino)phenoxy]ethyl]-1-piperazinyl]-2-isopropyl-2-phenylpentanenitrile
  • 5-[4-[2-[4-(dimethylamino)phenoxy]ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-yl-pentanenitrile
  • 5-[4-[2-[4-(dimethylamino)phenoxy]ethyl]piperazino]-2-isopropyl-2-phenyl-valeronitrile
  • 5-[4-[2-(4-dimethylaminophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile
  • 5-[4-[2-(4-dimethylaminophenoxy)ethyl]piperazin-1-yl]-2-isopropyl-2-phenyl-pentanenitrile
  • 5-[4-[2-(4-dimethylaminophenoxy)ethyl]-1-piperazinyl]-2-isopropyl-2-phenylpentanenitrile
  • 5-[4-[2-(4-dimethylaminophenoxy)ethyl]piperazin-1-yl]-2-isopropyl-2-phenyl-valeronitrile
  • 5-[4-[2-(4-dimethylaminophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-yl-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
Onchocerca volvulus 0.0535 0.23 0.0085
Mycobacterium ulcerans hydrolase 0.0644 0.302 1
Loa Loa (eye worm) hypothetical protein 0.0529 0.2264 0.3487
Loa Loa (eye worm) matrix metalloproteinase 0.0529 0.2264 0.3487
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0644 0.302 0.5233
Onchocerca volvulus Matrix metalloproteinase homolog 0.1174 0.6492 1
Brugia malayi Matrixin family protein 0.1064 0.5771 1
Schistosoma mansoni hypothetical protein 0.0535 0.23 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0644 0.302 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0529 0.2264 0.9843
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0301 0.0767 0.3334
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.1708 1 1
Brugia malayi Matrixin family protein 0.0529 0.2264 0.3922
Onchocerca volvulus Matrilysin homolog 0.1174 0.6492 1
Brugia malayi Matrixin family protein 0.0529 0.2264 0.3922
Loa Loa (eye worm) matrixin family protein 0.1064 0.5771 0.889
Toxoplasma gondii peptidase family M13 protein 0.0184 0 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.0644 0.302 1
Loa Loa (eye worm) matrixin family protein 0.1174 0.6492 1
Loa Loa (eye worm) hypothetical protein 0.0529 0.2264 0.3487
Brugia malayi Matrixin family protein 0.0529 0.2264 0.3922
Brugia malayi Hemopexin family protein 0.0535 0.23 0.3984
Loa Loa (eye worm) hypothetical protein 0.0529 0.2264 0.3487
Mycobacterium tuberculosis Possible exported protein 0.0494 0.2031 0.6726
Loa Loa (eye worm) hypothetical protein 0.0644 0.302 0.4652
Brugia malayi Matrixin family protein 0.0529 0.2264 0.3922

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 16 uM Neuronal voltage-dependent calcium channel (VDCC) inhibitory activity determined in rat cortical synaptosomes ChEMBL. 12617921

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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