Detailed information for compound 1331317

Basic information

Technical information
  • TDR Targets ID: 1331317
  • Name: 2-[[3-(phenoxy)phenyl]methyl-propylamino]etha nol
  • MW: 285.381 | Formula: C18H23NO2
  • H donors: 1 H acceptors: 1 LogP: 3.5 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(Cc1cccc(c1)Oc1ccccc1)CCO
  • InChi: 1S/C18H23NO2/c1-2-11-19(12-13-20)15-16-7-6-10-18(14-16)21-17-8-4-3-5-9-17/h3-10,14,20H,2,11-13,15H2,1H3
  • InChiKey: QACFCBHXIAUJAM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[3-(phenoxy)phenyl]methyl-propyl-amino]ethanol
  • 2-[[3-(phenoxy)benzyl]-propyl-amino]ethanol
  • Oprea1_666487
  • MLS000106614
  • SMR000110991

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0224 0.0167
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.0438 0.1417
Echinococcus granulosus TGF beta signal transducer SmadC 0.0053 0.0299 0.0759
Entamoeba histolytica hypothetical protein 0.0039 0.0189 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0224 0.0355
Schistosoma mansoni Smad4 0.0053 0.0299 0.0242
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0152 0.2124
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0224 0.0355
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0035 0.0152 0.0297
Loa Loa (eye worm) hypothetical protein 0.016 0.1189 0.1138
Echinococcus multilocularis tar DNA binding protein 0.0406 0.3233 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0035 0.0152 1
Leishmania major hypothetical protein, conserved 0.0043 0.0224 0.4099
Loa Loa (eye worm) RNA binding protein 0.0406 0.3233 0.3194
Brugia malayi MH2 domain containing protein 0.0023 0.0058 0.0058
Brugia malayi hypothetical protein 0.0039 0.0189 0.0189
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0035 0.0152 0.5183
Loa Loa (eye worm) nuclear factor I 0.0029 0.0104 0.0046
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.0438 0.0438
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0051 0.0283 0.0708
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0152 0.0297
Brugia malayi hypothetical protein 0.0026 0.0075 0.0075
Brugia malayi latrophilin 2 splice variant baaae 0.0109 0.077 0.077
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0224 0.0224
Onchocerca volvulus 0.0176 0.1323 0.836
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.0438 0.0219
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0035 0.0152 0.0095
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0051 0.0283 0.0708
Loa Loa (eye worm) TAR-binding protein 0.0406 0.3233 0.3194
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0051 0.0283 0.0708
Schistosoma mansoni hypothetical protein 0.0051 0.0283 0.0226
Mycobacterium tuberculosis Conserved protein 0.0043 0.0224 0.0355
Echinococcus granulosus Smad4 0.0053 0.0299 0.0759
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0224 1
Echinococcus multilocularis GPCR, family 2 0.0051 0.0283 0.0708
Schistosoma mansoni smad 0.0053 0.0299 0.0242
Echinococcus multilocularis isocitrate dehydrogenase 0.0035 0.0152 0.0297
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0189 0.0414
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0051 0.0283 0.0283
Onchocerca volvulus 0.0043 0.0224 0.1096
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0224 1
Echinococcus multilocularis smad 0.0053 0.0299 0.0759
Brugia malayi beta-lactamase family protein 0.0043 0.0224 0.0224
Loa Loa (eye worm) hypothetical protein 0.0043 0.0224 0.0167
Schistosoma mansoni hypothetical protein 0.0039 0.0189 0.0132
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0053 0.0299 0.0759
Onchocerca volvulus 0.0043 0.0224 0.1096
Schistosoma mansoni hypothetical protein 0.0109 0.077 0.0716
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0152 0.5183
Loa Loa (eye worm) hypothetical protein 0.0043 0.0224 0.0167
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0224 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0.0224 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0075 0.0017
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0224 0.0167
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0224 1
Loa Loa (eye worm) glutaminase 2 0.1222 1 1
Schistosoma mansoni tar DNA-binding protein 0.0406 0.3233 0.3194
Loa Loa (eye worm) hypothetical protein 0.0176 0.1323 0.1273
Loa Loa (eye worm) hypothetical protein 0.0051 0.0283 0.0226
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0438 0.1196
Loa Loa (eye worm) latrophilin receptor protein 2 0.0051 0.0283 0.0226
Brugia malayi beta-lactamase family protein 0.0043 0.0224 0.0224
Loa Loa (eye worm) hypothetical protein 0.0206 0.1571 0.1522
Loa Loa (eye worm) transcription factor SMAD2 0.0771 0.6258 0.6236
Brugia malayi isocitrate dehydrogenase 0.0035 0.0152 0.0152
Schistosoma mansoni hypothetical protein 0.0051 0.0283 0.0226
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0189 0.0414
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0152 0.5183
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.016 0.1189 0.1189
Mycobacterium tuberculosis Conserved protein 0.0043 0.0224 0.0355
Loa Loa (eye worm) hypothetical protein 0.0029 0.0104 0.0046
Schistosoma mansoni smad1 5 8 and 0.0053 0.0299 0.0242
Brugia malayi Latrophilin receptor protein 2 0.0051 0.0283 0.0283
Brugia malayi mothers against decapentaplegic homolog 3 0.0023 0.0058 0.0058
Brugia malayi MH2 domain containing protein 0.0771 0.6258 0.6258
Brugia malayi RNA recognition motif domain containing protein 0.0406 0.3233 0.3233
Loa Loa (eye worm) hypothetical protein 0.0043 0.0224 0.0167
Schistosoma mansoni tar DNA-binding protein 0.0406 0.3233 0.3194
Toxoplasma gondii isocitrate dehydrogenase 0.0035 0.0152 0.5183
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0224 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0035 0.0152 0.5183
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2167 1
Onchocerca volvulus 0.0043 0.0224 0.1096
Echinococcus granulosus GPCR family 2 0.0051 0.0283 0.0708
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0224 0.0522
Brugia malayi beta-lactamase 0.0043 0.0224 0.0224
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.0438 0.0382
Loa Loa (eye worm) MH1 domain-containing protein 0.0053 0.0299 0.0242
Schistosoma mansoni tar DNA-binding protein 0.0406 0.3233 0.3194
Loa Loa (eye worm) Smad1 0.0053 0.0299 0.0242
Loa Loa (eye worm) hypothetical protein 0.0043 0.0224 0.0167
Loa Loa (eye worm) beta-lactamase 0.0043 0.0224 0.0167
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0224 0.0355
Entamoeba histolytica hypothetical protein 0.0039 0.0189 0.5
Schistosoma mansoni tar DNA-binding protein 0.0406 0.3233 0.3194
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0406 0.3233 0.3194
Brugia malayi N-terminal motif family protein 0.0206 0.1571 0.1571
Brugia malayi follicle stimulating hormone receptor 0.0282 0.2206 0.2206
Mycobacterium ulcerans glutaminase 0.1222 1 1
Entamoeba histolytica hypothetical protein 0.0039 0.0189 0.5
Entamoeba histolytica hypothetical protein 0.0039 0.0189 0.5
Brugia malayi MH1 domain containing protein 0.0053 0.0299 0.0299
Schistosoma mansoni smad1 5 8 and 0.0053 0.0299 0.0242
Echinococcus multilocularis Smad4 0.0053 0.0299 0.0759
Brugia malayi MH2 domain containing protein 0.0053 0.0299 0.0299
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0224 0.0355
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0035 0.0152 0.5183
Brugia malayi Calcitonin receptor-like protein seb-1 0.016 0.1189 0.1189
Mycobacterium leprae Probable lipase LipE 0.0043 0.0224 0.5
Schistosoma mansoni tar DNA-binding protein 0.0406 0.3233 0.3194
Loa Loa (eye worm) isocitrate dehydrogenase 0.0035 0.0152 0.0095
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0035 0.0152 0.0297
Schistosoma mansoni smad1 5 8 and 0.0053 0.0299 0.0242
Schistosoma mansoni hypothetical protein 0.0051 0.0283 0.0226
Brugia malayi MH1 domain containing protein 0.0053 0.0299 0.0299
Echinococcus granulosus mothers against decapentaplegic 5 0.0053 0.0299 0.0759
Loa Loa (eye worm) MH2 domain-containing protein 0.0771 0.6258 0.6236
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0224 0.0355
Loa Loa (eye worm) glutaminase 0.1222 1 1
Brugia malayi Isocitrate dehydrogenase 0.0035 0.0152 0.0152
Loa Loa (eye worm) hypothetical protein 0.0043 0.0224 0.0167
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0282 0.2206 0.216
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0035 0.0152 0.5183
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0438 0.1196
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0206 0.1571 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0051 0.0283 0.0708
Loa Loa (eye worm) hypothetical protein 0.0109 0.077 0.0716
Trichomonas vaginalis glutaminase, putative 0.1222 1 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.0438 1
Brugia malayi TAR-binding protein 0.0406 0.3233 0.3233
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0224 0.0355
Echinococcus granulosus smad 0.0053 0.0299 0.0759
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0224 0.0167
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0224 0.0522
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0152 0.0297
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0399 0.0343
Brugia malayi MH1 domain containing protein 0.0029 0.0104 0.0104
Brugia malayi MH1 domain containing protein 0.0029 0.0104 0.0104
Loa Loa (eye worm) pigment dispersing factor receptor c 0.016 0.1189 0.1138
Echinococcus multilocularis mothers against decapentaplegic 5 0.0053 0.0299 0.0759
Schistosoma mansoni glutaminase 0.1222 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0035 0.0152 0.0297
Brugia malayi MH2 domain containing protein 0.0053 0.0299 0.0299
Mycobacterium tuberculosis Conserved protein 0.0043 0.0224 0.0355
Brugia malayi Smad1 0.0053 0.0299 0.0299
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0053 0.0299 0.0242
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.0438 0.0219
Echinococcus granulosus tar DNA binding protein 0.0406 0.3233 1
Brugia malayi RNA binding protein 0.0406 0.3233 0.3233
Loa Loa (eye worm) MH2 domain-containing protein 0.0053 0.0299 0.0242
Loa Loa (eye worm) hypothetical protein 0.0043 0.0224 0.0167
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0224 0.0355
Schistosoma mansoni hypothetical protein 0.0051 0.0283 0.0226
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0189 0.0132
Brugia malayi hypothetical protein 0.0176 0.1323 0.1323

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 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
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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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