Detailed information for compound 1490855

Basic information

Technical information
  • TDR Targets ID: 1490855
  • Name: 2-[2-(benzoyl)pyrrol-1-yl]-N-[3-(3,5-dimethyl piperidin-1-yl)propyl]acetamide
  • MW: 381.511 | Formula: C23H31N3O2
  • H donors: 1 H acceptors: 2 LogP: 3.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CN(CCCNC(=O)Cn2cccc2C(=O)c2ccccc2)CC(C1)C
  • InChi: 1S/C23H31N3O2/c1-18-14-19(2)16-25(15-18)12-7-11-24-22(27)17-26-13-6-10-21(26)23(28)20-8-4-3-5-9-20/h3-6,8-10,13,18-19H,7,11-12,14-17H2,1-2H3,(H,24,27)
  • InChiKey: KRWXHALHJFQRKO-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[2-(benzoyl)pyrrol-1-yl]-N-[3-(3,5-dimethyl-1-piperidyl)propyl]acetamide
  • N-[3-(3,5-dimethyl-1-piperidinyl)propyl]-2-[2-(oxo-phenylmethyl)-1-pyrrolyl]acetamide
  • N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(2-phenylcarbonylpyrrol-1-yl)ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.1855 1 0.5
Loa Loa (eye worm) cytochrome b 0.0319 0.1377 1
Toxoplasma gondii cytochrome b 0.0522 0.2518 1
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.0223 0.0804
Schistosoma mansoni cytochrome b 0.0522 0.2518 1
Plasmodium vivax cytochrome b 0.0522 0.2518 0.5
Schistosoma mansoni transient receptor potential channel 0.0117 0.0245 0.0892
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.0245 1
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0522 0.2518 0.5
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.0245 0.0892
Plasmodium falciparum cytochrome b 0.0522 0.2518 0.5
Toxoplasma gondii apocytochrome b, putative 0.0522 0.2518 1
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.0245 0.0892
Loa Loa (eye worm) hypothetical protein 0.0117 0.0245 0.1777
Echinococcus granulosus cytochrome B 0.0522 0.2518 1
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.0223 0.9015
Schistosoma mansoni cytochrome b 0.0319 0.1377 0.5429
Brugia malayi cytochrome b 0.0319 0.1377 0.5
Mycobacterium tuberculosis Probable ubiquinol-cytochrome C reductase QcrB (cytochrome B subunit) 0.1855 1 0.5
Mycobacterium ulcerans ubiquinol-cytochrome C reductase QcrB 0.1855 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 1.188 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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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