Detailed information for compound 1397641

Basic information

Technical information
  • TDR Targets ID: 1397641
  • Name: 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)piperi din-1-yl]methyl]phenol
  • MW: 322.444 | Formula: C21H26N2O
  • H donors: 1 H acceptors: 1 LogP: 3.52 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccccc1CN1CCCC(C1)N1CCc2c(C1)cccc2
  • InChi: 1S/C21H26N2O/c24-21-10-4-3-8-19(21)14-22-12-5-9-20(16-22)23-13-11-17-6-1-2-7-18(17)15-23/h1-4,6-8,10,20,24H,5,9,11-16H2
  • InChiKey: FNHBKSGFXNXDLJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperidyl]methyl]phenol
  • 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperidinyl]methyl]phenol
  • SMR000495744
  • 2-{[3-(3,4-dihydroisoquinolin-2(1H)-yl)piperidin-1-yl]methyl}phenol
  • MLS001008669

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein 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
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Brugia malayi Furin-like cysteine rich region family protein 0.0675 0.4498 0.4436
Schistosoma mansoni tyrosine kinase 0.0675 0.4498 0.4489
Echinococcus granulosus epidermal growth factor receptor 0.0675 0.4498 0.4489
Toxoplasma gondii ABC1 family protein 0.0043 0.0127 0.5
Loa Loa (eye worm) hypothetical protein 0.0795 0.5328 0.5328
Echinococcus multilocularis epidermal growth factor receptor 0.0675 0.4498 0.4481
Brugia malayi beta-lactamase 0.0043 0.0127 0.0016
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0349 0.224 0.2227
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0127 0.5
Giardia lamblia Kinase, STE STE20 0.0149 0.0856 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0127 0.0127
Onchocerca volvulus 0.0159 0.0923 0.7957
Loa Loa (eye worm) TK protein kinase 0.0143 0.0814 0.0814
Entamoeba histolytica protein kinase, putative 0.0082 0.0395 0.0233
Echinococcus multilocularis roundabout 2 0.0034 0.0059 0.0029
Loa Loa (eye worm) TK/ROR protein kinase 0.003 0.0031 0.0031
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0081 0.0384 0.0384
Trichomonas vaginalis STE family protein kinase 0.0149 0.0856 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.021 0.1276 0.1178
Schistosoma mansoni tyrosine kinase 0.0652 0.4336 0.4327
Loa Loa (eye worm) hypothetical protein 0.0034 0.0059 0.0059
Echinococcus granulosus epidermal growth factor receptor 0.0675 0.4498 0.4489
Echinococcus multilocularis 0.0191 0.1145 0.1118
Brugia malayi Protein kinase domain containing protein 0.0819 0.549 0.544
Schistosoma mansoni protein kinase 0.0082 0.0395 0.0379
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0243 0.0243
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.6602 0.6591
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.0298 0.0282
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0127 0.011
Loa Loa (eye worm) hypothetical protein 0.006 0.0243 0.0243
Trypanosoma cruzi p21-activated kinase 3, putative 0.0068 0.0298 1
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0149 0.0856 0.0841
Entamoeba histolytica protein kinase, putative 0.0082 0.0395 0.0233
Loa Loa (eye worm) hypothetical protein 0.0043 0.0127 0.0127
Echinococcus multilocularis epidermal growth factor receptor 0.0675 0.4498 0.4481
Entamoeba histolytica protein kinase, putative 0.0149 0.0856 1
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0068 0.0298 0.0298
Brugia malayi beta-lactamase family protein 0.0043 0.0127 0.0016
Schistosoma mansoni protein kinase 0.0149 0.0856 0.0841
Trichomonas vaginalis STE family protein kinase 0.0082 0.0395 0.3678
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.043 0.2798 0.2798
Brugia malayi WH1 domain containing protein 0.0081 0.0384 0.0276
Loa Loa (eye worm) hypothetical protein 0.0028 0.0017 0.0017
Trichomonas vaginalis conserved hypothetical protein 0.0147 0.0845 0.9849
Schistosoma mansoni hypothetical protein 0.0081 0.0384 0.0368
Loa Loa (eye worm) hypothetical protein 0.0043 0.0127 0.0127
Mycobacterium ulcerans lipase LipD 0.0043 0.0127 0.5
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0081 0.0384 0.0368
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0127 0.011
Brugia malayi Immunoglobulin I-set domain containing protein 0.0143 0.0814 0.0711
Echinococcus granulosus twitchin 0.0032 0.0046 0.0029
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0349 0.224 0.2216
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0137 0.0772 0.0743
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0068 0.0298 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0127 0.5
Schistosoma mansoni tyrosine kinase 0.0137 0.0772 0.0756
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0081 0.0384 0.0368
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0127 0.011
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0127 0.5
Schistosoma mansoni protein kinase 0.0081 0.0384 0.0368
Loa Loa (eye worm) hypothetical protein 0.0147 0.0845 0.0845
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0081 0.0384 0.0368
Echinococcus granulosus PAK box P21 Rho binding 0.0081 0.0384 0.0368
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.0298 0.0282
Brugia malayi beta-lactamase family protein 0.0043 0.0127 0.0016
Loa Loa (eye worm) hypothetical protein 0.0043 0.0127 0.0127
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0127 0.0097
Loa Loa (eye worm) hypothetical protein 0.0041 0.0111 0.0111
Brugia malayi p21/Cdc42/Rac1-activated kinase 0.0068 0.0298 0.0189
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative 0.0068 0.0298 0.2347
Loa Loa (eye worm) hypothetical protein 0.0043 0.0127 0.0127
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0149 0.0856 0.0828
Loa Loa (eye worm) TK/EGFR protein kinase 0.0675 0.4498 0.4498
Brugia malayi Protein kinase domain 0.0149 0.0856 0.0754
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.0546 0.053
Loa Loa (eye worm) hypothetical protein 0.0034 0.0059 0.0059
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0149 0.0856 0.0841
Schistosoma mansoni nephrin 0.003 0.0035 0.0018
Schistosoma mansoni hypothetical protein 0.0081 0.0384 0.0368
Trichomonas vaginalis STE family protein kinase 0.0149 0.0856 1
Echinococcus granulosus fibroblast growth factor receptor 4 0.0137 0.0772 0.0756
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1748 1
Schistosoma mansoni tyrosine kinase 0.0033 0.0055 0.0038
Echinococcus granulosus serine:threonine protein kinase PAK 1 0.0067 0.0287 0.0271
Echinococcus granulosus neuroglian 0.003 0.0035 0.0018
Mycobacterium leprae Probable lipase LipE 0.0043 0.0127 0.5
Trichomonas vaginalis STE family protein kinase 0.0149 0.0856 1
Schistosoma mansoni tyrosine kinase 0.0675 0.4498 0.4489
Loa Loa (eye worm) hypothetical protein 0.0043 0.0127 0.0127
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0068 0.0298 0.0298
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0675 0.4498 0.4489
Leishmania major hypothetical protein, conserved 0.0043 0.0127 0.5
Schistosoma mansoni hypothetical protein 0.0081 0.0384 0.0368
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0149 0.0856 0.0828
Echinococcus multilocularis PAK box P21 Rho binding 0.0081 0.0384 0.0355
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0149 0.0856 0.0841
Echinococcus multilocularis PAK box P21 Rho binding 0.0082 0.0395 0.0366
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0127 0.0127
Schistosoma mansoni tyrosine kinase 0.0652 0.4336 0.4327
Trichomonas vaginalis STE family protein kinase 0.0149 0.0856 1
Entamoeba histolytica p21-activated kinase 0.0149 0.0856 1
Echinococcus granulosus tyrosine protein kinase transmembrane receptor 0.003 0.0031 0.0014
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0127 0.0016
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0081 0.0384 0.0355
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0243 0.0133
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0243 0.0133
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0127 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0127 0.5
Brugia malayi P21-Rho-binding domain containing protein 0.0081 0.0384 0.0276
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0149 0.0856 0.0828
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0137 0.0772 0.0743
Entamoeba histolytica protein kinase, putative 0.0082 0.0395 0.0233
Schistosoma mansoni protein kinase 0.0149 0.0856 0.0841
Echinococcus granulosus roundabout 2 0.0034 0.0059 0.0043
Loa Loa (eye worm) beta-lactamase 0.0043 0.0127 0.0127
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0137 0.0772 0.0756
Brugia malayi serine/threonine-protein kinase PAK 7 0.043 0.2798 0.2718
Schistosoma mansoni tyrosine kinase 0.0104 0.0546 0.053
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0127 0.5
Schistosoma mansoni tyrosine kinase 0.0675 0.4498 0.4489
Onchocerca volvulus Tyrosine kinase homolog 0.0188 0.1128 1
Schistosoma mansoni hypothetical protein 0.0041 0.0111 0.0094
Echinococcus multilocularis neuroglian 0.003 0.0035 0.0004
Mycobacterium ulcerans beta-lactamase 0.0043 0.0127 0.5
Schistosoma mansoni tyrosine kinase 0.0652 0.4336 0.4327
Loa Loa (eye worm) TK/KIN16 protein kinase 0.021 0.1276 0.1276
Brugia malayi P21-Rho-binding domain containing protein 0.0081 0.0384 0.0276

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 5.2213 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) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 12.5893 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

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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