Detailed information for compound 1420720

Basic information

Technical information
  • TDR Targets ID: 1420720
  • Name: 2-[4-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1 -[(3-methoxyphenyl)methyl]piperazin-2-yl]etha nol
  • MW: 437.617 | Formula: C27H39N3O2
  • H donors: 1 H acceptors: 1 LogP: 4.38 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)C1CCN(CC1)c1cccc(c1C)C
  • InChi: 1S/C27H39N3O2/c1-21-6-4-9-27(22(21)2)28-13-10-24(11-14-28)30-16-15-29(25(20-30)12-17-31)19-23-7-5-8-26(18-23)32-3/h4-9,18,24-25,31H,10-17,19-20H2,1-3H3
  • InChiKey: YAEUAZNKYXGVKH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[1-(2,3-dimethylphenyl)-4-piperidyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
  • 2-[4-[1-(2,3-dimethylphenyl)-4-piperidinyl]-1-[(3-methoxyphenyl)methyl]-2-piperazinyl]ethanol
  • 2-[4-[1-(2,3-dimethylphenyl)-4-piperidyl]-1-(3-methoxybenzyl)piperazin-2-yl]ethanol
  • 2-[4-[1-(2,3-dimethylphenyl)piperidin-4-yl]-1-(3-methoxybenzyl)piperazin-2-yl]ethanol
  • MLS000732222
  • SMR000316389

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric 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
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0205 0.4527 0.4527
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.6918 0.6918
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2742 0.2742
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.039 1 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0149 0.2895 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0204 0.0204
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.039 1 1
Loa Loa (eye worm) hypothetical protein 0.0162 0.3276 0.3276
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.039 1 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.6918 0.6918
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.039 1 1
Brugia malayi hypothetical protein 0.0286 0.6918 0.6918
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0149 0.2895 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0162 0.3276 0.3276
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0149 0.2895 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.039 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.4527 0.4527
Schistosoma mansoni hypothetical protein 0.0111 0.176 0.176
Brugia malayi Calcitonin receptor-like protein seb-1 0.0162 0.3276 0.3276
Loa Loa (eye worm) hypothetical protein 0.0111 0.176 0.176
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.039 1 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0149 0.2895 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0149 0.2895 0.5
Echinococcus granulosus geminin 0.0205 0.4527 0.4527
Brugia malayi latrophilin 2 splice variant baaae 0.0111 0.176 0.176
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2742 0.2742
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.6918 0.6918
Brugia malayi MH2 domain containing protein 0.0144 0.2742 0.2742
Schistosoma mansoni survival motor neuron protein 0.0058 0.0204 0.0204
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0162 0.3276 0.3276
Mycobacterium ulcerans hypothetical protein 0.0149 0.2895 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.039 1 1
Schistosoma mansoni hypothetical protein 0.0058 0.0204 0.0204
Echinococcus multilocularis geminin 0.0205 0.4527 0.4527
Onchocerca volvulus 0.0058 0.0204 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.039 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 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) 4.4668 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 18.3564 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) 22.3872 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of D3 Dopamine Receptor Agonist: D3 Dopamine Receptor B-arrestin Agonist Confirmatory Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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 (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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