Detailed information for compound 1348798

Basic information

Technical information
  • TDR Targets ID: 1348798
  • Name: [1-(2,1,3-benzothiadiazol-6-ylmethyl)-4-[(4-m ethoxyphenyl)methyl]piperidin-4-yl]methanol
  • MW: 383.507 | Formula: C21H25N3O2S
  • H donors: 1 H acceptors: 3 LogP: 3.47 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1(CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccc(cc1)OC
  • InChi: 1S/C21H25N3O2S/c1-26-18-5-2-16(3-6-18)13-21(15-25)8-10-24(11-9-21)14-17-4-7-19-20(12-17)23-27-22-19/h2-7,12,25H,8-11,13-15H2,1H3
  • InChiKey: YMSWIXNVAVVOBD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [1-(2,1,3-benzothiadiazol-6-ylmethyl)-4-[(4-methoxyphenyl)methyl]-4-piperidyl]methanol
  • [1-(2,1,3-benzothiadiazol-6-ylmethyl)-4-[(4-methoxyphenyl)methyl]-4-piperidinyl]methanol
  • [4-(4-methoxybenzyl)-1-(piazthiol-5-ylmethyl)-4-piperidyl]methanol
  • MLS000733197
  • SMR000315757
  • [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(4-methoxybenzyl)piperidin-4-yl]methanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 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 muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
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 serine/threonine protein kinase 0.0083 0.094 0.285
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0167 0.2928 0.289
Plasmodium falciparum protein kinase 5 0.0049 0.0122 0.1423
Loa Loa (eye worm) CDC7 protein kinase 0.0063 0.0456 0.0456
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.0122 0.0223
Loa Loa (eye worm) hypothetical protein 0.018 0.3251 0.3251
Plasmodium falciparum protein serine/threonine kinase-1 0.0066 0.054 1
Giardia lamblia Kinase, CMGC CDK 0.0049 0.0122 0.1423
Entamoeba histolytica cell division protein kinase 2, putative 0.0049 0.0122 0.0223
Brugia malayi Muscleblind-like protein 0.018 0.3251 0.3215
Giardia lamblia Kinase, CMGC GSK 0.0054 0.0241 0.3852
Echinococcus multilocularis muscleblind protein 0.018 0.3251 1
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0241 0.3852
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0177 0.3164 0.3164
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0066 0.054 1
Trypanosoma cruzi cdc2-related kinase 1 0.0049 0.0122 0.1423
Schistosoma mansoni protein kinase 0.0066 0.0534 0.1547
Brugia malayi Protein kinase domain containing protein 0.0167 0.2928 0.289
Trichomonas vaginalis CMGC family protein kinase 0.0063 0.0456 0.8259
Schistosoma mansoni kinase 0.0051 0.0175 0.0392
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0456 0.1294
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0049 0.0122 0.0217
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0049 0.0122 0.0122
Schistosoma mansoni serine/threonine protein kinase 0.0066 0.054 0.1566
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0066 0.054 0.054
Loa Loa (eye worm) hypothetical protein 0.0061 0.0418 0.0418
Echinococcus multilocularis cyclin dependent kinase 9 0.0059 0.0365 0.0975
Giardia lamblia Kinase, CMGC GSK 0.0054 0.0241 0.3852
Brugia malayi probable protein kinase 0.0091 0.114 0.1093
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0399 0.0399
Echinococcus granulosus cyclin dependent kinase 9 0.0051 0.0175 0.0382
Loa Loa (eye worm) hypothetical protein 0.018 0.3251 0.3251
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0066 0.054 1
Plasmodium vivax protein kinase Crk2 0.0049 0.0122 0.1423
Schistosoma mansoni serine/threonine protein kinase 0.0066 0.054 0.1566
Schistosoma mansoni serine/threonine protein kinase 0.0167 0.2928 0.9239
Entamoeba histolytica cell division protein kinase 2, putative 0.0057 0.0312 0.0833
Trypanosoma brucei protein kinase, putative 0.0054 0.0241 0.3852
Entamoeba histolytica protein kinase domain containing protein 0.0177 0.3164 1
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0175 0.0392
Trichomonas vaginalis CMGC family protein kinase 0.0063 0.0456 0.8259
Echinococcus granulosus hypothetical protein 0.0061 0.0418 0.1141
Trypanosoma cruzi cdc2-related kinase 1 0.0049 0.0122 0.1423
Loa Loa (eye worm) hypothetical protein 0.006 0.0399 0.0399
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0049 0.0122 0.1423
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0177 0.3164 0.9729
Brugia malayi Protein kinase domain containing protein 0.0049 0.0122 0.007
Brugia malayi cyclin-dependent kinase 9 0.0051 0.0175 0.0123
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0049 0.0122 0.0122
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0049 0.0122 0.1423
Brugia malayi Protein kinase domain containing protein 0.0066 0.054 0.049
Echinococcus granulosus protein kinase 0.0066 0.0534 0.1505
Trypanosoma brucei cdc2-related kinase 1 0.0049 0.0122 0.1423
Onchocerca volvulus 0.0153 0.2598 0.8775
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0122 0.1423
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0054 0.0241 0.0241
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0177 0.3164 0.3128
Echinococcus granulosus CDC7 cell division cycle 7 0.0063 0.0456 0.1259
Giardia lamblia Kinase, CMGC CDK 0.0049 0.0122 0.1423
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0167 0.2928 0.8989
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0167 0.2928 0.8989
Echinococcus granulosus muscleblind protein 0.018 0.3251 1
Echinococcus granulosus cyclin dependent kinase 0.0049 0.0122 0.0217
Echinococcus multilocularis cyclin dependent kinase 7 0.0083 0.094 0.2773
Schistosoma mansoni serine/threonine protein kinase 0.0083 0.094 0.285
Brugia malayi intracellular kinase 0.0054 0.0241 0.0189
Onchocerca volvulus 0.0063 0.0456 0.0799
Plasmodium vivax serine/threonine kinase-1, putative 0.0066 0.054 1
Entamoeba histolytica protein kinase domain containing protein 0.0054 0.0241 0.0603
Echinococcus multilocularis 0.0066 0.0534 0.1505
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0054 0.0241 0.0241
Plasmodium falciparum glycogen synthase kinase 3 0.0054 0.0241 0.3852
Trypanosoma brucei cdc2-related kinase 3 0.0049 0.0122 0.1423
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0177 0.3164 0.9729
Brugia malayi Protein kinase domain containing protein 0.0425 0.9066 0.9061
Schistosoma mansoni serine/threonine protein kinase 0.0153 0.2598 0.8181
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0465 1 1
Loa Loa (eye worm) AGC/PKA protein kinase 0.0046 0.0053 0.0053
Trichomonas vaginalis CMGC family protein kinase 0.0054 0.0241 0.3852
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0399 0.0347
Echinococcus multilocularis muscleblind protein 1 0.018 0.3251 1
Echinococcus multilocularis cyclin dependent kinase 0.0049 0.0122 0.0217
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.0425 0.9066 0.9066
Trypanosoma cruzi cdc2-related kinase 3 0.0049 0.0122 0.1423
Echinococcus multilocularis cyclin dependent kinase 9 0.0051 0.0175 0.0382
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0167 0.2928 0.2928
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.0122 0.0223
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0083 0.094 0.094
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0049 0.0122 0.0122
Echinococcus multilocularis rho associated protein kinase 0.0153 0.2598 0.796
Echinococcus granulosus dual specificity protein kinase clk2 0.0066 0.054 0.1524
Entamoeba histolytica protein kinase, putative 0.0054 0.0241 0.0603
Loa Loa (eye worm) AGC/PKA protein kinase 0.0046 0.0053 0.0053
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0122 0.1423
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0066 0.054 1
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0066 0.0534 0.0534
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0054 0.0241 0.3852
Echinococcus multilocularis cyclin dependent kinase 1 0.0049 0.0122 0.0217
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0167 0.2928 0.2928
Loa Loa (eye worm) hypothetical protein 0.0046 0.0053 0.0053
Echinococcus granulosus protein kinase shaggy 0.0054 0.0241 0.0587
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0054 0.0241 0.0587
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0066 0.054 1
Entamoeba histolytica protein kinase domain containing protein 0.0051 0.0175 0.0392
Echinococcus granulosus cyclin dependent kinase 9 0.0059 0.0365 0.0975
Echinococcus granulosus cyclin dependent kinase 7 0.0083 0.094 0.2773
Onchocerca volvulus 0.0148 0.2476 0.8319
Echinococcus granulosus rho-associated protein kinase 1 0.0153 0.2598 0.796
Echinococcus multilocularis cyclin dependent kinase 5 0.0049 0.0122 0.0217
Onchocerca volvulus 0.0063 0.0456 0.0799
Brugia malayi cyclin-dependent kinase 7 homolog 0.0091 0.113 0.1082
Echinococcus granulosus cyclin dependent kinase 5 0.0049 0.0122 0.0217
Echinococcus multilocularis cyclin dependent kinase 1 0.0049 0.0122 0.0217
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0399 0.0347
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0054 0.0241 0.0603
Loa Loa (eye worm) hypothetical protein 0.0086 0.1018 0.1018
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0054 0.0241 0.3852
Trichomonas vaginalis CMGC family protein kinase 0.0063 0.0456 0.8259
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0054 0.0241 0.0587
Giardia lamblia Kinase, CMGC CLK 0.0066 0.054 1
Entamoeba histolytica protein kinase domain containing protein 0.0054 0.0241 0.0603
Echinococcus multilocularis 0.0061 0.0418 0.1141
Brugia malayi cell division control protein 2 homolog 0.0049 0.0122 0.007
Brugia malayi Protein kinase domain containing protein 0.0063 0.0456 0.0405
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0054 0.0241 0.3852
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.054 1
Leishmania major protein kinase, putative 0.0066 0.054 1
Echinococcus multilocularis dual specificity protein kinase clk2 0.0066 0.054 0.1524
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0167 0.2928 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0066 0.054 1
Echinococcus granulosus cyclin dependent kinase 1 0.0049 0.0122 0.0217
Plasmodium vivax glycogen synthase kinase 3, putative 0.0054 0.0241 0.3852
Giardia lamblia Kinase, CDC7 0.0063 0.0456 0.8259
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0051 0.0175 0.0175
Echinococcus multilocularis CDC7 cell division cycle 7 0.0063 0.0456 0.1259
Schistosoma mansoni protein kinase 0.0091 0.114 0.3494
Schistosoma mansoni serine/threonine protein kinase 0.0177 0.3164 1
Echinococcus multilocularis protein kinase shaggy 0.0054 0.0241 0.0587
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0086 0.1018 0.3017
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0066 0.054 1
Trypanosoma cruzi cdc2-related kinase 3 0.0049 0.0122 0.1423
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0122 0.1423
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0066 0.054 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0049 0.0122 0.1423
Leishmania major protein kinase, putative 0.0066 0.054 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 17.7828 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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
Potency (functional) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) 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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