Detailed information for compound 1284837

Basic information

Technical information
  • TDR Targets ID: 1284837
  • Name: 1-(2,5-dimethylphenoxy)-3-(2-methylpiperidin- 1-yl)propan-2-ol hydrochloride
  • MW: 313.863 | Formula: C17H28ClNO2
  • H donors: 1 H acceptors: 1 LogP: 4.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CN1CCCCC1C)COc1cc(C)ccc1C.Cl
  • InChi: 1S/C17H27NO2.ClH/c1-13-7-8-14(2)17(10-13)20-12-16(19)11-18-9-5-4-6-15(18)3;/h7-8,10,15-16,19H,4-6,9,11-12H2,1-3H3;1H
  • InChiKey: YSNKPLHLWOHLAC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(2,5-dimethylphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol; hydron; chloride
  • 1-(2,5-dimethylphenoxy)-3-(2-methyl-1-piperidyl)propan-2-ol hydrochloride
  • 1-(2,5-dimethylphenoxy)-3-(2-methyl-1-piperidyl)propan-2-ol; hydron; chloride
  • 1-(2,5-dimethylphenoxy)-3-(2-methyl-1-piperidinyl)propan-2-ol; hydron; chloride
  • 1-(2,5-dimethylphenoxy)-3-(2-methyl-1-piperidinyl)propan-2-ol hydrochloride
  • T0512-7797
  • MLS000060620
  • SMR000062048

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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
Trypanosoma cruzi mevalonate kinase, putative 0.0169 0.2026 0.2026
Entamoeba histolytica galactokinase, putative 0.0553 1 1
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0169 0.2026 0.2026
Echinococcus granulosus peptidase Clp S14 family 0.0113 0.0855 0.0855
Trichomonas vaginalis galactokinase, putative 0.0258 0.3859 1
Brugia malayi Probable ClpP-like protease 0.0172 0.2088 0.5411
Mycobacterium ulcerans galactokinase 0.0553 1 1
Schistosoma mansoni hypothetical protein 0.0073 0.0026 0.0068
Onchocerca volvulus 0.0072 0 0.5
Trypanosoma brucei mevalonate kinase, putative 0.0169 0.2026 0.33
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0169 0.2026 0.9705
Echinococcus multilocularis peptidase Clp (S14 family) 0.0113 0.0855 0.0855
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0169 0.2026 0.33
Leishmania major mevalonate kinase, putative 0.0169 0.2026 0.2026
Brugia malayi galactokinase family protein 0.0258 0.3859 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0172 0.2088 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0172 0.2088 0.0095
Schistosoma mansoni peptidase Clp (S14 family) 0.0172 0.2088 0.5411
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0073 0.0026 0.0026
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0172 0.2088 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0172 0.2088 0.5
Leishmania major homoserine kinase, putative 0.0169 0.2026 0.2026
Echinococcus granulosus N acetylgalactosamine kinase 0.0258 0.3859 0.3859
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0172 0.2088 0.2088
Schistosoma mansoni galactokinase 0.0258 0.3859 1
Trypanosoma cruzi homoserine kinase 0.0169 0.2026 0.2026
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0113 0.0855 0.0855
Trypanosoma brucei galactokinase-like protein, putative 0.0368 0.6141 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.2088 0.5411
Echinococcus multilocularis N acetylgalactosamine kinase 0.0258 0.3859 0.3859
Leishmania major phosphomevalonate kinase protein, putative 0.0169 0.2026 0.2026
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0172 0.2088 0.5
Trypanosoma cruzi galactokinase-like protein, putative 0.0482 0.8509 0.8509
Trypanosoma cruzi homoserine kinase 0.0169 0.2026 0.2026
Giardia lamblia Mevalonate kinase 0.0169 0.2026 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0172 0.2088 0.0336
Mycobacterium ulcerans phosphomevalonate kinase 0.0169 0.2026 0.2026
Trichomonas vaginalis galactokinase, putative 0.0258 0.3859 1
Echinococcus multilocularis Mevalonate galactokinase 0.0169 0.2026 0.2026
Mycobacterium ulcerans mevalonate kinase, Erg12 0.0169 0.2026 0.2026
Trichomonas vaginalis galactokinase, putative 0.0098 0.0535 0.1387
Treponema pallidum galactokinase 0.0482 0.8509 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0172 0.2088 0.0336
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0258 0.3859 1
Schistosoma mansoni mevalonate kinase 0.0169 0.2026 0.5252
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0172 0.2088 1
Trypanosoma cruzi galactokinase, putative 0.0553 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0172 0.2088 0.2088
Loa Loa (eye worm) galactokinase 0.0258 0.3859 1
Leishmania major galactokinase-like protein 0.0553 1 1
Mycobacterium tuberculosis Possible D-alpha-D-heptose-7-phosphate kinase HddA 0.0169 0.2026 0.2026
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0113 0.0855 0.0855
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0172 0.2088 0.2088
Trypanosoma cruzi fucose kinase, putative 0.0098 0.0535 0.0535
Trichomonas vaginalis galactokinase, putative 0.0258 0.3859 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0172 0.2088 1
Echinococcus granulosus Mevalonate galactokinase 0.0169 0.2026 0.2026
Brugia malayi hypothetical protein 0.0073 0.0026 0.0068
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0553 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0073 0.0026 0.0026
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0113 0.0855 0.4094
Loa Loa (eye worm) hypothetical protein 0.0169 0.2026 0.5252
Mycobacterium ulcerans homoserine kinase 0.0169 0.2026 0.2026
Trypanosoma cruzi fucose kinase, putative 0.0098 0.0535 0.0535
Trypanosoma cruzi galactokinase, putative 0.0553 1 1
Trypanosoma cruzi galactokinase, putative 0.0482 0.8509 0.8509
Brugia malayi mevalonate kinase family protein 0.0169 0.2026 0.5252
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0172 0.2088 0.2088
Echinococcus multilocularis galactokinase 0.0553 1 1
Trichomonas vaginalis galactokinase, putative 0.0258 0.3859 1
Schistosoma mansoni transcription factor LCR-F1 0.0073 0.0026 0.0068
Trypanosoma brucei homoserine kinase 0.0169 0.2026 0.33

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 18.526 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 112.2018 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

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.

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