Detailed information for compound 1486128

Basic information

Technical information
  • TDR Targets ID: 1486128
  • Name: N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl] methyl]-1H-pyrrolo[4,5-h]quinoline-2-carboxam ide
  • MW: 416.491 | Formula: C25H25FN4O
  • H donors: 2 H acceptors: 2 LogP: 4.3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)CN1CCC(CC1)CNC(=O)c1cc2c([nH]1)c1ncccc1cc2
  • InChi: 1S/C25H25FN4O/c26-21-5-1-3-18(13-21)16-30-11-8-17(9-12-30)15-28-25(31)22-14-20-7-6-19-4-2-10-27-23(19)24(20)29-22/h1-7,10,13-14,17,29H,8-9,11-12,15-16H2,(H,28,31)
  • InChiKey: UTYCFTQOSBCHRK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[[1-[(3-fluorophenyl)methyl]-4-piperidyl]methyl]-1H-pyrrolo[4,5-h]quinoline-2-carboxamide
  • N-[[1-[(3-fluorophenyl)methyl]-4-piperidinyl]methyl]-1H-pyrrolo[4,5-h]quinoline-2-carboxamide
  • N-[[1-(3-fluorobenzyl)-4-piperidyl]methyl]-1H-pyrrolo[4,5-h]quinoline-2-carboxamide
  • E950-0389
  • NCGC00126662-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mechanistic target of rapamycin (serine/threonine kinase) Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii target of rapamycin (TOR), putative Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei phosphatidylinositol 4-kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei gambiense phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Giardia lamblia GTOR Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma congolense Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania braziliensis target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) phosphatidylinositol 3 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana phosphatidylinositol 3-kinase (tor2)-like protein Get druggable targets OG5_127212 All targets in OG5_127212
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania mexicana phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania major target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma japonicum ko:K07203 FKBP12-rapamycin complex-associated protein, putative Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans frameshifted from upsteam TOR2 CDS (CaP19.9461) Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania infantum target of rapamycin (TOR) kinase 1, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma congolense Phosphatidylinositol 3-kinase tor1 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus granulosus FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans frameshifted from upstream TOR2 CDS (CaP19.1905) Get druggable targets OG5_127212 All targets in OG5_127212
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania infantum target of rapamycin (TOR) kinase 2, putative Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Echinococcus multilocularis FKBP12 rapamycin complex associated protein Get druggable targets OG5_127212 All targets in OG5_127212
Leishmania donovani Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to N terminal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) putative protein/phosphatidylinositol kinases in Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Candida albicans similar to internal region of S. cerevisiae TOR2 (YKL203C) and TOR1 (YJR066W) protein/phosphatidylinositol kinases involved in n Get druggable targets OG5_127212 All targets in OG5_127212
Neospora caninum Phosphatidylinositol 3-kinase tor2, related Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_127212 All targets in OG5_127212
Trypanosoma brucei gambiense phosphatidylinositol 3 kinase, putative Get druggable targets OG5_127212 All targets in OG5_127212
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 0.0161 0.0161
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0098 0.444
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0098 0.444
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.0161 0.13
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0061 0.1267
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.029 0.124 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.011 0.556
Brugia malayi hypothetical protein 0.029 0.124 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0047 0.0018
Plasmodium vivax hypothetical protein, conserved 0.029 0.124 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.006 0.1138
Plasmodium vivax hypothetical protein, conserved 0.029 0.124 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.029 0.124 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0098 0.444
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0101 0.0816
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.029 0.124 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0046 0.0125 0.6827
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0161 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0112 0.0112
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.011 0.556
Echinococcus granulosus lysine specific histone demethylase 1A 0.029 0.124 0.143
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.011 0.556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.006 0.1138
Echinococcus granulosus protoporphyrinogen oxidase 0.1914 0.8673 1
Brugia malayi SWIRM domain containing protein 0.029 0.124 1
Loa Loa (eye worm) hypothetical protein 0.029 0.124 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0161 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0098 0.444
Onchocerca volvulus 0.029 0.124 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0188 0.1518
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0061 0.1267
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0043 0.0111 0.6514
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.0161 0.13
Echinococcus multilocularis protoporphyrinogen oxidase 0.2205 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0188 0.1518
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.011 0.556
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.0161 1
Loa Loa (eye worm) hypothetical protein 0.029 0.124 1
Loa Loa (eye worm) hypothetical protein 0.029 0.124 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0112 0.0112
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.0161 1
Schistosoma mansoni amine oxidase 0.029 0.124 0.124
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0112 0.0129
Loa Loa (eye worm) hypothetical protein 0.029 0.124 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0074 0.2387
Leishmania major UDP-galactopyranose mutase 0.029 0.124 1
Schistosoma mansoni amine oxidase 0.029 0.124 0.124
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0161 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0036 0.0079 0.2856
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.0161 0.0448
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0026 0.003 0.0985
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0098 0.444
Loa Loa (eye worm) hypothetical protein 0.029 0.124 1
Giardia lamblia GTOR 0.0054 0.0161 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.0101 0.0101
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 0.0161 0.0161
Plasmodium falciparum protoporphyrinogen oxidase 0.029 0.124 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0061 0.1267
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 0.0161 0.0186
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.029 0.124 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.029 0.124 0.143
Loa Loa (eye worm) hypothetical protein 0.029 0.124 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.0161 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.029 0.124 1
Echinococcus multilocularis 0.029 0.124 0.124
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.0161 0.0448
Echinococcus multilocularis lysine specific histone demethylase 1A 0.029 0.124 0.124
Schistosoma mansoni Lysine-specific histone demethylase 1 0.029 0.124 0.124
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0098 0.444
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.2205 1 1
Schistosoma mansoni hypothetical protein 0.0043 0.0112 0.0112
Toxoplasma gondii histone lysine-specific demethylase 0.029 0.124 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.0161 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.2205 1 0.5
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0054 0.0161 0.0448
Trichomonas vaginalis PIKK family atypical protein kinase 0.004 0.0098 0.444
Mycobacterium ulcerans protoporphyrinogen oxidase 0.2205 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0047 0.0018
Brugia malayi amine oxidase, flavin-containing family protein 0.029 0.124 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.029 0.124 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.029 0.124 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0047 0.0018
Loa Loa (eye worm) hypothetical protein 0.0041 0.0101 0.0816
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.011 0.556
Brugia malayi hypothetical protein 0.0043 0.0112 0.09
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0188 0.1518
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0047 0.0018
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0188 0.1518
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0054 0.0161 0.0448
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.1914 0.8673 1

Activities

Activity type Activity value Assay description Source 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) 12.9953 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) 14.6892 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) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.