Detailed information for compound 1530420

Basic information

Technical information
  • TDR Targets ID: 1530420
  • Name: ethyl 4-(phenylmethyl)-1-[(1-pyridin-3-ylpyrr ol-2-yl)methyl]piperidine-4-carboxylate
  • MW: 403.517 | Formula: C25H29N3O2
  • H donors: 0 H acceptors: 2 LogP: 3.61 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccn1c1cccnc1)Cc1ccccc1
  • InChi: 1S/C25H29N3O2/c1-2-30-24(29)25(18-21-8-4-3-5-9-21)12-16-27(17-13-25)20-23-11-7-15-28(23)22-10-6-14-26-19-22/h3-11,14-15,19H,2,12-13,16-18,20H2,1H3
  • InChiKey: NHURNSAJVRJTDH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-(phenylmethyl)-1-[[1-(3-pyridyl)pyrrol-2-yl]methyl]piperidine-4-carboxylate
  • 4-(phenylmethyl)-1-[[1-(3-pyridyl)-2-pyrrolyl]methyl]-4-piperidinecarboxylic acid ethyl ester
  • 4-(benzyl)-1-[[1-(3-pyridyl)pyrrol-2-yl]methyl]isonipecotic acid ethyl ester
  • MLS000733862
  • SMR000316683
  • ethyl 4-benzyl-1-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylate

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
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus 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
Echinococcus multilocularis transient receptor potential gamma protein 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Short transient receptor potential channel 5, putative 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
Loa Loa (eye worm) hypothetical protein 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 japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative 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
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus transient receptor potential ion channel A 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
Brugia malayi Transient-receptor-potential like protein 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 mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.5039 0.6305
Loa Loa (eye worm) hypothetical protein 0.0044 0.2514 0.2514
Brugia malayi Transient-receptor-potential like protein 0.0044 0.2514 0.2514
Loa Loa (eye worm) hypothetical protein 0.004 0.2223 0.2223
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.7993 1
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.7703 0.9636
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.7993 1
Schistosoma mansoni transient receptor potential channel 0.0078 0.5039 0.6305
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.7993 0.7993
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Schistosoma mansoni transient receptor potential channel 0.0117 0.7993 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.5039 0.6305
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.5039 0.6305
Echinococcus granulosus TRP transient receptor potential channel 0.0044 0.2514 0.3145
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.7993 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.4749 0.4749
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0044 0.2514 0.3145
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.7703 0.9636
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.5039 0.6305
Schistosoma mansoni transient receptor potential channel 0.0078 0.5039 0.6305

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0.8413 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
EC50 (functional) > 92.47 uM PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905] ChEMBL. No reference
EC50 (functional) > 92.47 uM PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905] ChEMBL. No reference
EC50 (functional) > 92.47 uM PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 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) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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