Detailed information for compound 883825

Basic information

Technical information
  • TDR Targets ID: 883825
  • Name: 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-met hylphenoxy)propan-2-ol
  • MW: 360.878 | Formula: C20H25ClN2O2
  • H donors: 1 H acceptors: 1 LogP: 3.9 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CN1CCN(CC1)c1ccc(cc1)Cl)COc1ccccc1C
  • InChi: 1S/C20H25ClN2O2/c1-16-4-2-3-5-20(16)25-15-19(24)14-22-10-12-23(13-11-22)18-8-6-17(21)7-9-18/h2-9,19,24H,10-15H2,1H3
  • InChiKey: ZDDFFRJBIPXMRV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(4-chlorophenyl)-1-piperazinyl]-3-(2-methylphenoxy)propan-2-ol
  • MLS000736913
  • NSC91357
  • SMR000528421
  • NCIOpen2_009786

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
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 hypothetical protein 0.011 0.0111 0.0111
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0225 0.0369 0.0261
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0225 0.0369 1
Echinococcus granulosus presenilin 0.0225 0.0369 0.0261
Brugia malayi Presenilin family protein 0.0225 0.0369 0.0369
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.173 0.1638
Brugia malayi hypothetical protein 0.0079 0.0042 0.0042
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.4529 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.1677 0.3618 0.3547
Toxoplasma gondii hypothetical protein 0.0079 0.0042 1
Entamoeba histolytica presenilin 1 peptidase, putative 0.0225 0.0369 0.5
Brugia malayi hypothetical protein 0.011 0.0111 0.0111
Trypanosoma brucei Aph-1 protein, putative 0.1765 0.3814 1
Brugia malayi hypothetical protein 0.0079 0.0042 0.0042
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0225 0.0369 1
Loa Loa (eye worm) hypothetical protein 0.1677 0.3618 0.3618
Echinococcus multilocularis serotonin receptor 0.1677 0.3618 0.3547
Echinococcus multilocularis gamma secretase subunit aph 1 0.4529 1 1
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0225 0.0369 1
Echinococcus granulosus gamma secretase subunit aph 1 0.4529 1 1
Brugia malayi gamma-secretase subunit pen-2 0.0211 0.0338 0.0338
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0225 0.0369 0.0949
Brugia malayi Presenilin spe-4 0.0079 0.0042 0.0042
Brugia malayi Presenilin spe-4 0.0079 0.0042 0.0042
Schistosoma mansoni biogenic amine (5HT) receptor 0.1677 0.3618 0.3547
Echinococcus granulosus microtubule associated protein 2 0.0833 0.173 0.1638
Trypanosoma cruzi Aph-1 protein, putative 0.1765 0.3814 1
Echinococcus granulosus presenilin enhancer 2 0.0211 0.0338 0.023
Loa Loa (eye worm) presenilin spe-4 0.0079 0.0042 0.0042
Echinococcus multilocularis presenilin enhancer 2 0.0211 0.0338 0.023
Loa Loa (eye worm) hypothetical protein 0.1677 0.3618 0.3618
Brugia malayi Presenilin-like protein At2g29900 0.0079 0.0042 0.0042
Brugia malayi hypothetical protein 0.0079 0.0042 0.0042
Echinococcus multilocularis presenilin 0.0225 0.0369 0.0261
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0211 0.0338 0.0338
Brugia malayi Presenilin spe-4 0.0079 0.0042 0.0042
Trypanosoma cruzi Aph-1 protein, putative 0.1765 0.3814 1
Schistosoma mansoni gamma-secretase subunit aph-1 0.4529 1 1
Echinococcus multilocularis serotonin receptor 0.1677 0.3618 0.3547
Loa Loa (eye worm) hypothetical protein 0.011 0.0111 0.0111
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.173 0.1638
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0225 0.0369 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 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) = 14.1254 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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