Detailed information for compound 1435765

Basic information

Technical information
  • TDR Targets ID: 1435765
  • Name: N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl] methyl]-1H-pyrrolo[4,5-h]quinoline-2-carboxam ide
  • MW: 412.527 | Formula: C26H28N4O
  • H donors: 2 H acceptors: 2 LogP: 4.57 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccccc1CN1CCC(CC1)CNC(=O)c1cc2c([nH]1)c1ncccc1cc2
  • InChi: 1S/C26H28N4O/c1-18-5-2-3-6-22(18)17-30-13-10-19(11-14-30)16-28-26(31)23-15-21-9-8-20-7-4-12-27-24(20)25(21)29-23/h2-9,12,15,19,29H,10-11,13-14,16-17H2,1H3,(H,28,31)
  • InChiKey: RFQTTXRGFPFEOB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[[1-[(2-methylphenyl)methyl]-4-piperidyl]methyl]-1H-pyrrolo[4,5-h]quinoline-2-carboxamide
  • N-[[1-[(2-methylphenyl)methyl]-4-piperidinyl]methyl]-1H-pyrrolo[4,5-h]quinoline-2-carboxamide
  • N-[[1-(2-methylbenzyl)-4-piperidyl]methyl]-1H-pyrrolo[4,5-h]quinoline-2-carboxamide
  • E950-0351
  • NCGC00126654-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
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 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
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
Loa Loa (eye worm) hypothetical protein 0.0041 0.0568 0.1767
Entamoeba histolytica hypothetical protein 0.0043 0.0627 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3732 1
Brugia malayi MH2 domain containing protein 0.0144 0.3217 1
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Schistosoma mansoni thyroid hormone receptor 0.0164 0.3732 1
Schistosoma mansoni cellular tumor antigen P53 0.006 0.1046 0.2802
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.3419 0.3419
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1058 0.3289
Onchocerca volvulus 0.006 0.1046 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3217 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1058 0.3289
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0568 0.1767
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3217 1
Echinococcus granulosus neuropeptide receptor 0.0124 0.2702 0.2702
Loa Loa (eye worm) hypothetical protein 0.006 0.1046 0.3251
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0627 0.1681
Entamoeba histolytica hypothetical protein 0.0043 0.0627 0.5
Echinococcus multilocularis neuropeptide receptor 0.0124 0.2702 0.2702
Brugia malayi hypothetical protein 0.0043 0.0627 0.195
Schistosoma mansoni neuropeptide receptor 0.0124 0.2702 0.7238
Entamoeba histolytica hypothetical protein 0.0043 0.0627 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1058 0.3289
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.3419 0.3419
Schistosoma mansoni hypothetical protein 0.0041 0.0568 0.1523
Schistosoma mansoni hypothetical protein 0.0043 0.0627 0.1681
Echinococcus multilocularis G protein coupled receptor 139 0.0124 0.2702 0.2702
Loa Loa (eye worm) hypothetical protein 0.006 0.1058 0.3289
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0627 0.0627
Schistosoma mansoni hypothetical protein 0.0152 0.3419 0.9159
Entamoeba histolytica hypothetical protein 0.0043 0.0627 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.3732 0.3732
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0627 0.0627

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0316 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 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) 17.7828 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) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) 22.3872 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
Potency (functional) 26.1216 uM PUBCHEM_BIOASSAY: Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2660, AID2666, AID2667, AID2668, AID2681, AID504465] ChEMBL. No reference
Potency (functional) 26.1216 uM PUBCHEM_BIOASSAY: IN Cell qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2660, AID2666, AID2667, AID2668, AID2681, AID493208] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) 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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