Detailed information for compound 78557

Basic information

Technical information
  • TDR Targets ID: 78557
  • Name: 1-(3,5-dimethylphenoxy)-4-(4-phenylpiperazin- 1-yl)butan-2-ol
  • MW: 354.486 | Formula: C22H30N2O2
  • H donors: 1 H acceptors: 1 LogP: 3.99 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(COc1cc(C)cc(c1)C)CCN1CCN(CC1)c1ccccc1
  • InChi: 1S/C22H30N2O2/c1-18-14-19(2)16-22(15-18)26-17-21(25)8-9-23-10-12-24(13-11-23)20-6-4-3-5-7-20/h3-7,14-16,21,25H,8-13,17H2,1-2H3
  • InChiKey: KFTWLHKYTNCMQG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(3,5-dimethylphenoxy)-4-(4-phenyl-1-piperazinyl)-2-butanol
  • 1-(3,5-dimethylphenoxy)-4-(4-phenylpiperazino)butan-2-ol
  • 1-(3,5-dimethylphenoxy)-4-(4-phenyl-1-piperazinyl)butan-2-ol

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.066 0.0368
Onchocerca volvulus 0.0039 0.066 0.1652
Plasmodium falciparum fructose-bisphosphate aldolase 0.0095 0.279 1
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.066 0.0368
Trypanosoma brucei DNA polymerase kappa, putative 0.0066 0.1689 0.1855
Toxoplasma gondii ABC1 family protein 0.0039 0.066 0.2115
Loa Loa (eye worm) hypothetical protein 0.003 0.0338 0.0182
Brugia malayi Nuclear hormone receptor family member nhr-3 0.003 0.0338 0.0182
Loa Loa (eye worm) hypothetical protein 0.0056 0.1311 0.1171
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.003 0.0338 0.0182
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0095 0.279 0.4441
Echinococcus multilocularis dna polymerase eta 0.0031 0.0359 0.0039
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0095 0.279 0.4441
Loa Loa (eye worm) beta-lactamase 0.0039 0.066 0.0509
Brugia malayi steroid hormone receptor 0.003 0.0338 0.0182
Loa Loa (eye worm) intermediate filament protein 0.003 0.0343 0.0187
Brugia malayi beta-lactamase family protein 0.0039 0.066 0.0509
Loa Loa (eye worm) steroid hormone receptor 0.003 0.0338 0.0182
Trypanosoma brucei squalene synthase, putative 0.0262 0.9102 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0338 0.0182
Onchocerca volvulus 0.0069 0.1806 0.7532
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0528 0.058
Leishmania major fructose-1,6-bisphosphate aldolase 0.0095 0.279 0.278
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.066 0.0368
Trypanosoma cruzi squalene synthase, putative 0.0262 0.9102 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.1689 0.1555
Echinococcus granulosus jun protein 0.0088 0.2519 0.3949
Brugia malayi fructose-bisphosphate aldolase 2 0.0095 0.279 0.2674
Loa Loa (eye worm) hypothetical protein 0.003 0.0338 0.0182
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.0509
Trypanosoma brucei DNA polymerase kappa, putative 0.0087 0.2487 0.2733
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0031 0.0359 0.0022
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0095 0.279 0.2538
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.0885 0.2948
Trypanosoma brucei DNA polymerase kappa, putative 0.0087 0.2487 0.2733
Brugia malayi fructose-bisphosphate aldolase 1 0.0095 0.279 0.2674
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.0082 0.2287 0.2362
Mycobacterium ulcerans DNA polymerase IV 0.0087 0.2487 0.1956
Brugia malayi Nuclear hormone receptor family member nhr-40 0.003 0.0338 0.0182
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0031 0.0359 0.0204
Echinococcus multilocularis Squalene phytoene synthase 0.0082 0.2287 0.353
Mycobacterium leprae Probable lipase LipE 0.0039 0.066 0.5
Brugia malayi acetyltransferase, GNAT family protein 0.0152 0.4927 0.4845
Giardia lamblia DINP protein human, muc B family 0.0045 0.0887 1
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0622 0.0294
Trypanosoma brucei fructose-bisphosphate aldolase, glycosomal, putative 0.0095 0.279 0.3065
Schistosoma mansoni terminal deoxycytidyl transferase 0.0031 0.0359 0.0022
Schistosoma mansoni hypothetical protein 0.0176 0.586 0.5715
Onchocerca volvulus 0.0039 0.066 0.1652
Brugia malayi Nuclear hormone receptor family member nhr-14 0.003 0.0338 0.0182
Trypanosoma brucei DNA polymerase kappa, putative 0.0087 0.2487 0.2733
Trypanosoma cruzi DNA polymerase kappa, putative 0.0087 0.2487 0.2434
Brugia malayi hypothetical protein 0.0038 0.0622 0.0471
Echinococcus granulosus lamin dm0 0.003 0.0343 0.0008
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0644 0.0493
Loa Loa (eye worm) follicle stimulating hormone receptor 0.026 0.9004 0.8988
Loa Loa (eye worm) fructose-bisphosphate aldolase 1 0.0095 0.279 0.2674
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0031 0.0359 0.0039
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0045 0.0887 0.0604
Mycobacterium tuberculosis Conserved protein 0.0039 0.066 0.0368
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0095 0.279 0.278
Trypanosoma brucei DNA polymerase kappa, putative 0.0087 0.2487 0.2733
Brugia malayi ImpB/MucB/SamB family protein 0.0031 0.0359 0.0204
Loa Loa (eye worm) hypothetical protein 0.003 0.0338 0.0182
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0088 0.2519 0.3949
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0622 0.0515
Brugia malayi nuclear receptor NHR-88 0.003 0.0338 0.0182
Entamoeba histolytica hypothetical protein 0.0038 0.0622 0.6827
Trypanosoma cruzi squalene synthase, putative 0.0262 0.9102 1
Brugia malayi Nuclear hormone receptor-like 1 0.003 0.0338 0.0182
Onchocerca volvulus 0.003 0.0343 0.0024
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0528 0.058
Loa Loa (eye worm) hypothetical protein 0.0082 0.2287 0.2163
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0082 0.2287 1
Loa Loa (eye worm) glutaminase 2 0.0286 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.0509
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0095 0.279 0.278
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0095 0.279 0.4441
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.003 0.0338 0.0182
Loa Loa (eye worm) hypothetical protein 0.0085 0.2428 0.2306
Echinococcus granulosus intermediate filament protein 0.003 0.0343 0.0008
Trypanosoma brucei DNA polymerase kappa, putative 0.0087 0.2487 0.2733
Echinococcus multilocularis fructose bisphosphate aldolase class I 0.0095 0.279 0.4441
Loa Loa (eye worm) hypothetical protein 0.003 0.0338 0.0182
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.066 0.0344
Brugia malayi Steroid receptor seven-up type 2 0.003 0.0338 0.0182
Schistosoma mansoni hypothetical protein 0.0038 0.0644 0.0316
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0088 0.2519 0.3949
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.0509
Echinococcus granulosus geminin 0.0176 0.586 1
Trypanosoma cruzi phytoene synthase, putative 0.0082 0.2287 0.2205
Entamoeba histolytica hypothetical protein 0.0038 0.0622 0.6827
Trypanosoma brucei DNA polymerase kappa, putative 0.0087 0.2487 0.2733
Onchocerca volvulus 0.0039 0.066 0.1652
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0045 0.0887 0.0647
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0095 0.279 1
Brugia malayi polk-prov protein 0.0066 0.1689 0.1555
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.066 0.0509
Loa Loa (eye worm) hypothetical protein 0.003 0.0338 0.0182
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.0509
Toxoplasma gondii fructose-1,6-bisphosphate aldolase 0.0095 0.279 1
Trypanosoma brucei unspecified product 0.0073 0.1959 0.2153
Echinococcus multilocularis jun protein 0.0088 0.2519 0.3949
Trypanosoma cruzi DNA polymerase kappa, putative 0.0087 0.2487 0.2434
Trypanosoma brucei DNA polymerase kappa, putative 0.0045 0.0887 0.0975
Echinococcus granulosus lamin 0.003 0.0343 0.0008
Echinococcus multilocularis dna polymerase kappa 0.0087 0.2487 0.3892
Brugia malayi Nuclear hormone receptor family member nhr-1 0.003 0.0338 0.0182
Echinococcus granulosus fructose bisphosphate aldolase class I 0.0095 0.279 0.4441
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.0885 0.0991
Mycobacterium tuberculosis Conserved protein 0.0039 0.066 0.0368
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0338 0.0182
Schistosoma mansoni jun-related protein 0.0071 0.1897 0.1614
Trypanosoma brucei DNA polymerase eta, putative 0.0031 0.0359 0.0395
Trypanosoma brucei DNA polymerase kappa, putative 0.0087 0.2487 0.2733
Brugia malayi hypothetical protein 0.0069 0.1806 0.1674
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0095 0.279 0.4441
Echinococcus multilocularis geminin 0.0176 0.586 1
Leishmania major squalene synthase, putative 0.0262 0.9102 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.0745 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0152 0.4927 0.4749
Loa Loa (eye worm) hypothetical protein 0.003 0.0338 0.0182
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.066 0.0725
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.003 0.0338 0.0182
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.066 0.0333
Trichomonas vaginalis DNA polymerase eta, putative 0.0087 0.2487 0.1956
Schistosoma mansoni glutaminase 0.0286 1 1
Echinococcus multilocularis musashi 0.003 0.0343 0.0008
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.0885 0.0241
Leishmania major hypothetical protein, conserved 0.0039 0.066 0.0344
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0087 0.2487 0.1956
Loa Loa (eye worm) glutaminase 0.0286 1 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.066 0.0368
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.1311 0.1171
Loa Loa (eye worm) hypothetical protein 0.003 0.0338 0.0182
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.0509
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.066 0.0344
Schistosoma mansoni hypothetical protein 0.0071 0.1897 0.1614
Brugia malayi beta-lactamase 0.0039 0.066 0.0509
Echinococcus multilocularis lamin 0.003 0.0343 0.0008
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0095 0.279 0.278
Brugia malayi intermediate filament protein 0.003 0.0343 0.0187
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.0885 0.2948
Trypanosoma brucei DNA polymerase kappa, putative 0.0066 0.1689 0.1855
Trypanosoma cruzi DNA polymerase kappa, putative 0.0087 0.2487 0.2434
Mycobacterium ulcerans glutaminase 0.0286 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.003 0.0338 0.0182
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.0885 0.0241
Loa Loa (eye worm) hypothetical protein 0.0031 0.0359 0.0204
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0338 0.0182
Brugia malayi beta-lactamase family protein 0.0039 0.066 0.0509
Echinococcus granulosus histone acetyltransferase KAT2B 0.0147 0.4766 0.802
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.066 0.0333
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.003 0.0338 0.0182
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0338 0.0182
Leishmania major DNA polymerase kappa, putative 0.0045 0.0887 0.0604
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.003 0.0338 0.0182
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0343 0.0187
Loa Loa (eye worm) hypothetical protein 0.003 0.0322 0.0166
Entamoeba histolytica hypothetical protein 0.0038 0.0622 0.6827
Echinococcus granulosus dna polymerase kappa 0.0087 0.2487 0.3892
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0031 0.0359 0.0039
Loa Loa (eye worm) hypothetical protein 0.003 0.0343 0.0187
Trypanosoma cruzi fructose-bisphosphate aldolase, glycosomal, putative 0.0095 0.279 0.278
Toxoplasma gondii fructose-bisphosphate aldolase, putative 0.0095 0.279 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.003 0.0338 0.0182
Echinococcus granulosus fructose 16 bisphosphate aldolase 0.0095 0.279 0.4441
Loa Loa (eye worm) hypothetical protein 0.0038 0.0644 0.0493
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0247 0.8521 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.0885 0.1056
Schistosoma mansoni intermediate filament proteins 0.003 0.0343 0.0005
Schistosoma mansoni lamin 0.003 0.0343 0.0005
Trypanosoma brucei DNA polymerase kappa, putative 0.0035 0.0528 0.058
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.0509
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0338 0.0182
Brugia malayi bZIP transcription factor family protein 0.0088 0.2519 0.2398
Trypanosoma brucei DNA polymerase kappa, putative 0.0087 0.2487 0.2733
Trypanosoma brucei DNA polymerase kappa, putative 0.0087 0.2487 0.2733
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.066 0.0583
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.1311 0.1171
Schistosoma mansoni fructose 16-bisphosphate aldolase 0.0095 0.279 0.2538
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0152 0.4927 0.8311
Schistosoma mansoni lamin 0.003 0.0343 0.0005
Onchocerca volvulus 0.003 0.0343 0.0024
Trypanosoma brucei DNA polymerase IV, putative 0.0087 0.2487 0.2733
Loa Loa (eye worm) hypothetical protein 0.003 0.0338 0.0182
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.003 0.0338 0.0182
Brugia malayi follicle stimulating hormone receptor 0.026 0.9004 0.8988
Brugia malayi nuclear hormone receptor 0.003 0.0338 0.0182
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.066 0.0583
Entamoeba histolytica hypothetical protein 0.0038 0.0622 0.6827
Loa Loa (eye worm) acetyltransferase 0.0152 0.4927 0.4845
Brugia malayi ImpB/MucB/SamB family protein 0.0031 0.0359 0.0204
Brugia malayi ecdysteroid receptor 0.003 0.0338 0.0182
Schistosoma mansoni hypothetical protein 0.0082 0.2287 0.2018
Trypanosoma cruzi DNA polymerase kappa, putative 0.0087 0.2487 0.2434
Leishmania major hypothetical protein, conserved 0.0082 0.2287 0.2205
Mycobacterium tuberculosis Conserved protein 0.0039 0.066 0.0368
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.066 0.0509
Mycobacterium ulcerans phytoene synthase, CrtB 0.0082 0.2287 0.1742
Schistosoma mansoni DNA polymerase eta 0.0031 0.0359 0.0022
Echinococcus granulosus Squalene phytoene synthase 0.0082 0.2287 0.353
Mycobacterium leprae conserved hypothetical protein 0.0039 0.066 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0087 0.2487 0.2733
Loa Loa (eye worm) fructose-bisphosphate aldolase 2 0.0095 0.279 0.2674
Echinococcus multilocularis lamin dm0 0.003 0.0343 0.0008
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0622 0.0515
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.003 0.0338 0.0182
Brugia malayi photoreceptor-specific nuclear receptor 0.003 0.0338 0.0182
Plasmodium vivax fructose 1,6-bisphosphate aldolase, putative 0.0095 0.279 1
Schistosoma mansoni hypothetical protein 0.0038 0.0622 0.0294
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.1311 0.1171
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0343 0.0187
Echinococcus granulosus dna polymerase eta 0.0031 0.0359 0.0039
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.066 0.0368
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0338 0.0182
Trichomonas vaginalis glutaminase, putative 0.0286 1 1
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.066 0.0368
Echinococcus multilocularis fructose 1,6 bisphosphate aldolase 0.0095 0.279 0.4441
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.066 0.0368
Brugia malayi Nuclear hormone receptor family member nhr-41 0.003 0.0338 0.0182
Mycobacterium ulcerans DNA polymerase IV 0.0087 0.2487 0.1956
Trypanosoma brucei DNA polymerase IV, putative 0.0073 0.1959 0.2153
Schistosoma mansoni hypothetical protein 0.0176 0.586 0.5715

Activities

Activity type Activity value Assay description Source Reference
PFA (functional) = -48 Percent change in volume of foot edema of test compound to that of positive control was determined at a dose of 31.6 mg/kg in rat; -48/-84 ChEMBL. 2342077
PFA (functional) = 14 Percent change in volume of foot edema of test compound to that of positive control was determined at a dose of 10 mg/kg in rat; +14/-44 ChEMBL. 2342077

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

1 literature reference was collected for this gene.

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