Detailed information for compound 1398111

Basic information

Technical information
  • TDR Targets ID: 1398111
  • Name: 1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chr omen-3-one
  • MW: 307.386 | Formula: C20H21NO2
  • H donors: 0 H acceptors: 1 LogP: 3.83 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)Cc1cc(=O)oc2c1c1ccccc1cc2
  • InChi: 1S/C20H21NO2/c1-14-8-10-21(11-9-14)13-16-12-19(22)23-18-7-6-15-4-2-3-5-17(15)20(16)18/h2-7,12,14H,8-11,13H2,1H3
  • InChiKey: QKTSAYHGKPREBM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(4-methyl-1-piperidyl)methyl]benzo[f]chromen-3-one
  • 1-[(4-methyl-1-piperidinyl)methyl]-3-benzo[f]chromenone
  • MLS000763068
  • SMR000439448
  • STOCK4S-54794
  • 1-(4-Methyl-piperidin-1-ylmethyl)-benzo[f]chromen-3-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Dual specificity tyrosine-phosphorylation-regulated kinase 1A Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus granulosus dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum expressed protein Get druggable targets OG5_127901 All targets in OG5_127901
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania infantum serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania mexicana serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei gambiense serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Leishmania donovani serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum Serine/threonine-protein kinase minibrain, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania braziliensis serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
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 Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Putative uncharacterized protein ML2045 0.0261 0.2587 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.0541 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.0541 0.5
Echinococcus granulosus trehalose 6 phosphate hydrolase 0.0062 0.0541 0.2092
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0047 0.0387 0.1497
Schistosoma mansoni lamin 0.0021 0.0116 0.0447
Mycobacterium tuberculosis Maltooligosyltrehalose synthase TreY 0.0062 0.0541 0.07
Echinococcus multilocularis dual specificity 0.0108 0.101 0.101
Schistosoma mansoni hypothetical protein 0.0205 0.201 0.7766
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.0541 0.5
Schistosoma mansoni alpha-amylase 0.0261 0.2587 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 0.101 0.5
Mycobacterium ulcerans maltooligosyltrehalose trehalohydrolase, TreZ 0.0062 0.0541 0.07
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0095 0.0368
Echinococcus multilocularis lamin 0.0021 0.0116 0.0116
Mycobacterium tuberculosis Probable glucanase GlgE 0.0062 0.0541 0.07
Echinococcus granulosus lamin dm0 0.0021 0.0116 0.0447
Schistosoma mansoni hypothetical protein 0.0062 0.0541 0.2092
Entamoeba histolytica oligo-1,6-glucosidase, putative 0.0261 0.2587 1
Echinococcus granulosus GPCR family 2 0.0019 0.0095 0.0368
Toxoplasma gondii glycosyltransferase 0.0062 0.0541 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.0541 0.5
Loa Loa (eye worm) alpha amylase 0.0261 0.2587 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0095 0.0095
Mycobacterium ulcerans maltooligosyltrehalose synthase TreX 0.0062 0.0541 0.07
Schistosoma mansoni aldehyde dehydrogenase 0.0047 0.0387 0.1497
Entamoeba histolytica hypothetical protein 0.0108 0.101 0.2293
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.0541 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0021 0.0116 0.0447
Loa Loa (eye worm) intermediate filament protein 0.0021 0.0116 0.0447
Mycobacterium ulcerans glycosidase 0.0062 0.0541 0.07
Loa Loa (eye worm) hypothetical protein 0.0107 0.1005 0.3883
Brugia malayi Protein kinase domain containing protein 0.0108 0.101 0.3905
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0062 0.0541 0.2092
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0062 0.0541 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.0541 0.5
Echinococcus multilocularis alpha glucosidase 0.0261 0.2587 0.2587
Mycobacterium tuberculosis 1,4-alpha-glucan branching enzyme GlgB (glycogen branching enzyme) 0.0062 0.0541 0.07
Echinococcus multilocularis musashi 0.0021 0.0116 0.0116
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.0541 0.5
Onchocerca volvulus 0.0021 0.0116 0.5
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0108 0.101 0.3905
Schistosoma mansoni hypothetical protein 0.0041 0.0323 0.1249
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 0.101 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.052 0.2008
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0108 0.101 0.5
Schistosoma mansoni alpha-amylase 0.0261 0.2587 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0095 0.0368
Trichomonas vaginalis amylase, putative 0.0062 0.0541 0.5
Onchocerca volvulus 0.0021 0.0116 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.0541 0.5
Brugia malayi intermediate filament protein 0.0021 0.0116 0.0447
Schistosoma mansoni hypothetical protein 0.0205 0.201 0.7766
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0261 0.2587 1
Schistosoma mansoni alpha-amylase 0.0261 0.2587 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0541 0.2092
Entamoeba histolytica protein kinase, putative 0.0108 0.101 0.2293
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.0541 0.5
Echinococcus multilocularis geminin 0.0205 0.201 0.201
Entamoeba histolytica protein kinase domain containing protein 0.0108 0.101 0.2293
Loa Loa (eye worm) hypothetical protein 0.006 0.052 0.2008
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.0062 0.0541 0.0541
Mycobacterium tuberculosis Maltooligosyltrehalose trehalohydrolase TreZ 0.0062 0.0541 0.07
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0013
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.052 0.2008
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0095 0.0368
Trichomonas vaginalis amylase, putative 0.0062 0.0541 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0095 0.0368
Schistosoma mansoni hypothetical protein 0.0019 0.0095 0.0368
Trichomonas vaginalis starch branching enzyme II, putative 0.0062 0.0541 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0095 0.0368
Brugia malayi Alpha amylase, catalytic domain containing protein 0.0261 0.2587 1
Echinococcus multilocularis lamin dm0 0.0021 0.0116 0.0116
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.0541 0.5
Echinococcus granulosus alpha glucosidase 0.0261 0.2587 1
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.0541 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0095 0.0368
Echinococcus granulosus intermediate filament protein 0.0021 0.0116 0.0447
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.052 0.2008
Brugia malayi MH2 domain containing protein 0.0144 0.1386 0.5356
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0047 0.0387 0.0387
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.0541 0.5
Mycobacterium tuberculosis Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas 0.0261 0.2587 1
Mycobacterium ulcerans trehalose synthase TreS 0.0261 0.2587 1
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.0062 0.0541 0.2092
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0062 0.0541 0.5
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.0541 0.5
Schistosoma mansoni intermediate filament proteins 0.0021 0.0116 0.0447
Trichomonas vaginalis amylase, putative 0.0062 0.0541 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0095 0.0368
Echinococcus granulosus dual specificity 0.0108 0.101 0.3905
Entamoeba histolytica protein kinase, putative 0.0108 0.101 0.2293
Chlamydia trachomatis glycogen hydrolase 0.0062 0.0541 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0323 0.1249
Loa Loa (eye worm) hypothetical protein 0.0107 0.1005 0.3883
Echinococcus multilocularis trehalose 6 phosphate hydrolase 0.0062 0.0541 0.0541
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1386 0.5356
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0062 0.0541 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0112 0.0432
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0095 0.0368
Trichomonas vaginalis alpha-amylase, putative 0.0062 0.0541 0.5
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.001 0.0003 0.0003
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0108 0.101 1
Schistosoma mansoni lamin 0.0021 0.0116 0.0447
Mycobacterium tuberculosis Trehalose synthase TreS 0.0261 0.2587 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0095 0.0095
Loa Loa (eye worm) hypothetical protein 0.0021 0.0116 0.0447
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1386 0.5356
Schistosoma mansoni alpha-amylase 0.0261 0.2587 1
Mycobacterium ulcerans trehalose synthase TreS 0.0062 0.0541 0.07
Echinococcus multilocularis GPCR, family 2 0.0019 0.0095 0.0095
Loa Loa (eye worm) alpha amylase 0.0261 0.2587 1
Toxoplasma gondii Alpha-amylase AMY3, putative 0.0062 0.0541 1
Mycobacterium ulcerans maltooligosyltrehalose synthase TreY 0.0062 0.0541 0.07
Trichomonas vaginalis amylase, putative 0.0062 0.0541 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0021 0.0116 0.0447
Echinococcus granulosus cytoplasmic intermediate filament protein 0.001 0.0003 0.0013
Schistosoma mansoni alpha-amylase 0.0261 0.2587 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0011 0.0015 0.0058
Schistosoma mansoni aldehyde dehydrogenase 0.0047 0.0387 0.1497
Schistosoma mansoni starch branching enzyme II 0.0062 0.0541 0.2092
Echinococcus granulosus lamin 0.0021 0.0116 0.0447
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0095 0.0368
Loa Loa (eye worm) hypothetical protein 0.0041 0.0323 0.1249
Mycobacterium ulcerans glycogen branching protein 0.0062 0.0541 0.07
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0062 0.0541 1
Brugia malayi cytoplasmic intermediate filament protein 0.0011 0.0015 0.0058
Schistosoma mansoni serine/threonine protein kinase 0.0108 0.101 0.3905
Echinococcus granulosus geminin 0.0205 0.201 0.7766

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 7.349 uM PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442] ChEMBL. No reference
Potency (functional) 0.0082 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8024 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) 7.3753 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) 8.2753 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) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 56.2341 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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