Detailed information for compound 1361136

Basic information

Technical information
  • TDR Targets ID: 1361136
  • Name: 2-[[4-[(6-chloropyridin-3-yl)methoxy]-3-metho xyphenyl]methylamino]-1-phenylethanol hydroch loride
  • MW: 435.344 | Formula: C22H24Cl2N2O3
  • H donors: 2 H acceptors: 2 LogP: 4.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CNCC(c2ccccc2)O)ccc1OCc1ccc(nc1)Cl.Cl
  • InChi: 1S/C22H23ClN2O3.ClH/c1-27-21-11-16(12-24-14-19(26)18-5-3-2-4-6-18)7-9-20(21)28-15-17-8-10-22(23)25-13-17;/h2-11,13,19,24,26H,12,14-15H2,1H3;1H
  • InChiKey: WZNAMYCBVZMGCC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-[(6-chloro-3-pyridyl)methoxy]-3-methoxy-phenyl]methylamino]-1-phenyl-ethanol hydrochloride
  • 2-[[4-[(6-chloro-3-pyridyl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol hydrochloride
  • 2-[[4-[(6-chloro-3-pyridyl)methoxy]-3-methoxy-benzyl]amino]-1-phenyl-ethanol hydrochloride
  • 2-[[4-[(6-chloropyridin-3-yl)methoxy]-3-methoxy-phenyl]methylamino]-1-phenyl-ethanol hydrochloride
  • 2-({4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}amino)-1-phenylethanol
  • MLS000537229
  • SMR000161649

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0186 0.1262 0.1262
Toxoplasma gondii hypothetical protein 0.0186 0.1262 0.5
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.1167 1 1
Trypanosoma brucei glutaminyl cyclase, putative 0.0186 0.1262 1
Onchocerca volvulus Fxna peptidase homolog 0.0186 0.1262 0.1073
Trypanosoma cruzi glutaminyl cyclase, putative 0.0186 0.1262 1
Onchocerca volvulus Fxna peptidase homolog 0.0186 0.1262 0.1073
Trypanosoma cruzi glutaminyl cyclase, putative 0.0186 0.1262 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.1262 0.1262
Leishmania major hypothetical protein, conserved 0.0186 0.1262 1
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.1167 1 1
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0186 0.1262 0.1262
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0068 0.0212 0.0212
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0068 0.0212 0.0212
Loa Loa (eye worm) leucyl aminopeptidase 0.0186 0.1262 0.1262
Schistosoma mansoni nicalin (M28 family) 0.0186 0.1262 0.1262
Mycobacterium tuberculosis Conserved protein 0.0186 0.1262 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0186 0.1262 0.1262
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0186 0.1262 0.1262
Schistosoma mansoni Fxna peptidase (M28 family) 0.0186 0.1262 0.1262
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.1167 1 1
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0186 0.1262 0.1262
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.0212 0.0212
Brugia malayi leucyl aminopeptidase 0.0186 0.1262 0.1073
Onchocerca volvulus Glutaminyl cyclase homolog 0.1167 1 1
Brugia malayi Peptidase family M1 containing protein 0.023 0.1658 0.1477
Echinococcus granulosus aminopeptidase N 0.023 0.1658 0.1477
Trypanosoma cruzi Aminopeptidase M1, putative 0.0068 0.0212 0.168
Loa Loa (eye worm) hypothetical protein 0.1167 1 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0186 0.1267 0.1267
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.0212 0.0212
Trichomonas vaginalis conserved hypothetical protein 0.0186 0.1262 1
Onchocerca volvulus 0.023 0.1658 0.1477
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.0212 0.0212
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0186 0.1262 1
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0186 0.1262 0.1073
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0068 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0186 0.1262 0.1262
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0186 0.1262 1
Echinococcus multilocularis aminopeptidase N 0.023 0.1658 0.1658
Leishmania major glutaminyl cyclase, putative 0.0186 0.1262 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.1262 0.1262
Entamoeba histolytica aminopeptidase, putative 0.0068 0.0212 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0068 0.0212 0.168
Loa Loa (eye worm) hypothetical protein 0.0186 0.1262 0.1262
Mycobacterium ulcerans hypothetical protein 0.0186 0.1262 1
Trichomonas vaginalis conserved hypothetical protein 0.0186 0.1262 1
Brugia malayi FXNA 0.0186 0.1262 0.1073
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.0212 0.0212
Loa Loa (eye worm) aminopeptidase N 0.0068 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0162 0.1055 0.1055
Brugia malayi nicalin 0.0186 0.1262 0.1073
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0186 0.1262 0.1073
Onchocerca volvulus 0.0186 0.1262 0.1073
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.0212 0.0212
Toxoplasma gondii peptidase, M28 family protein 0.0186 0.1262 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0186 0.1262 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.1446 0.1446
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0186 0.1262 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0068 0.0212 0.168
Onchocerca volvulus Fxna peptidase homolog 0.0186 0.1262 0.1073

Activities

Activity type Activity value Assay description Source Reference
AbsAC40_uM (functional) > 26 uM PUBCHEM_BIOASSAY: Sustained Induction of HSF-1 Measured in Cell-Based System Using Plate Reader - 2038-07_Activator_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) > 260 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] ChEMBL. No reference
Potency (functional) 3.6964 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) 6.3096 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 35.4813 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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