Detailed information for compound 1578598

Basic information

Technical information
  • TDR Targets ID: 1578598
  • Name: ethyl 3-(3,4,5-trimethoxyphenyl)propanoate
  • MW: 268.306 | Formula: C14H20O5
  • H donors: 0 H acceptors: 1 LogP: 2.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CCc1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C14H20O5/c1-5-19-13(15)7-6-10-8-11(16-2)14(18-4)12(9-10)17-3/h8-9H,5-7H2,1-4H3
  • InChiKey: AYBWQZGGKFGQLB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3,4,5-trimethoxyphenyl)propanoic acid ethyl ester
  • 3-(3,4,5-trimethoxyphenyl)propionic acid ethyl ester
  • 70311-20-5
  • ST5406881
  • EINECS 274-553-3
  • Ethyl 3-(3,4,5-trimethoxyphenyl)propionate
  • Benzenepropanoic acid, 3,4,5-trimethoxy-, ethyl ester
  • Ethyl 3,4,5-trimethoxy dihydrocinnamate
  • ZINC00157300

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
Plasmodium vivax ataxin-2 like protein, putative 0.0041 0.0788 0.9117
Loa Loa (eye worm) hypothetical protein 0.0008 0.0012 0.0018
Toxoplasma gondii LsmAD domain-containing protein 0.0041 0.0788 0.9119
Echinococcus granulosus intermediate filament protein 0.0017 0.0218 0.0206
Loa Loa (eye worm) MH1 domain-containing protein 0.0014 0.0146 0.0226
Mycobacterium tuberculosis Probable lipase LipD 0.0044 0.0862 0.1236
Loa Loa (eye worm) MH2 domain-containing protein 0.0014 0.0146 0.0226
Echinococcus granulosus bloom syndrome protein 0.0013 0.0135 0.0123
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0012 0.0096 0.0373
Schistosoma mansoni calcium-activated potassium channel 0.0076 0.1602 0.1545
Brugia malayi Bloom's syndrome protein homolog 0.0013 0.0135 0.0209
Schistosoma mansoni lamin 0.0017 0.0218 0.015
Brugia malayi MH2 domain containing protein 0.0014 0.0146 0.0226
Trypanosoma cruzi PAB1-binding protein , putative 0.0041 0.0788 0.9149
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0018 0.0254 0.0243
Trypanosoma brucei PAB1-binding protein , putative 0.0041 0.0788 0.9149
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1028 0.1595
Schistosoma mansoni hypothetical protein 0.022 0.4998 0.4964
Trichomonas vaginalis D-aminoacylase, putative 0.0044 0.0862 0.1152
Echinococcus multilocularis mothers against decapentaplegic 5 0.0014 0.0146 0.0134
Trichomonas vaginalis esterase, putative 0.0044 0.0862 0.1152
Brugia malayi beta-lactamase family protein 0.0044 0.0862 0.1337
Loa Loa (eye worm) hypothetical protein 0.004 0.0759 0.1178
Onchocerca volvulus 0.0044 0.0862 1
Loa Loa (eye worm) beta-lactamase 0.0044 0.0862 0.1337
Echinococcus multilocularis GA binding protein alpha chain 0.0049 0.0965 0.0954
Onchocerca volvulus 0.0044 0.0862 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0202 0.0191
Echinococcus granulosus geminin 0.022 0.4998 0.4992
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1028 0.1595
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0283 0.6476 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.1028 0.1595
Brugia malayi hypothetical protein 0.0041 0.0788 0.1223
Echinococcus granulosus Smad4 0.0014 0.0146 0.0134
Echinococcus granulosus smad 0.0014 0.0146 0.0134
Brugia malayi Cytochrome P450 family protein 0.0008 0.0001 0.0002
Trypanosoma cruzi PAB1-binding protein , putative 0.0041 0.0788 0.9149
Mycobacterium leprae Probable lipase LipE 0.0044 0.0862 0.5
Mycobacterium ulcerans glutaminase 0.0282 0.6447 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0218 0.0338
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0011 0.007 0.0794
Echinococcus multilocularis musashi 0.0017 0.0218 0.0206
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0202 0.0314
Loa Loa (eye worm) hypothetical protein 0.0035 0.0646 0.1002
Loa Loa (eye worm) hypothetical protein 0.0016 0.0202 0.0314
Brugia malayi intermediate filament protein 0.0017 0.0218 0.0338
Schistosoma mansoni hypothetical protein 0.003 0.0531 0.0466
Schistosoma mansoni smad1 5 8 and 0.0014 0.0146 0.0078
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0009 0.0033 0.0051
Loa Loa (eye worm) RecQ helicase 0.0013 0.0135 0.0209
Onchocerca volvulus 0.0044 0.0862 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0011 0.007 0.0794
Brugia malayi beta-lactamase 0.0044 0.0862 0.1337
Loa Loa (eye worm) hypothetical protein 0.0008 0.0005 0.0007
Loa Loa (eye worm) hypothetical protein 0.0044 0.0862 0.1337
Loa Loa (eye worm) hypothetical protein 0.0044 0.0862 0.1337
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0011 0.007 0.0058
Echinococcus multilocularis lamin 0.0017 0.0218 0.0206
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0014 0.0146 0.0078
Brugia malayi hypothetical protein 0.0027 0.0445 0.069
Toxoplasma gondii isocitrate dehydrogenase 0.0011 0.007 0.0474
Loa Loa (eye worm) hypothetical protein 0.0148 0.3308 0.5131
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0646 0.1002
Plasmodium vivax hypothetical protein, conserved 0.0044 0.0862 1
Loa Loa (eye worm) transcription factor SMAD2 0.0203 0.4601 0.7137
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0202 0.0191
Schistosoma mansoni lamin 0.0017 0.0218 0.015
Plasmodium falciparum ataxin-2 like protein, putative 0.0041 0.0788 1
Brugia malayi Cytochrome P450 family protein 0.0008 0.0001 0.0002
Mycobacterium ulcerans beta-lactamase 0.0044 0.0862 0.1335
Schistosoma mansoni glutaminase 0.0282 0.6447 0.6423
Mycobacterium leprae conserved hypothetical protein 0.0044 0.0862 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0044 0.0862 0.1337
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0011 0.007 0.0794
Brugia malayi isocitrate dehydrogenase 0.0011 0.007 0.0108
Brugia malayi beta-lactamase family protein 0.0044 0.0862 0.1337
Echinococcus granulosus TGF beta signal transducer SmadC 0.0014 0.0146 0.0134
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0011 0.007 0.0794
Loa Loa (eye worm) MH2 domain-containing protein 0.0203 0.4601 0.7137
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0017 0.0218 0.0338
Loa Loa (eye worm) hypothetical protein 0.0044 0.0862 0.1337
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0862 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0044 0.0862 0.1236
Mycobacterium ulcerans lipase LipD 0.0044 0.0862 0.1335
Brugia malayi Ets-domain containing protein 0.0049 0.0965 0.1496
Schistosoma mansoni hypothetical protein 0.022 0.4998 0.4964
Loa Loa (eye worm) hypothetical protein 0.0044 0.0862 0.1337
Echinococcus granulosus lamin dm0 0.0017 0.0218 0.0206
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0044 0.0862 0.0799
Echinococcus multilocularis microtubule associated protein 2 0.0433 1 1
Mycobacterium tuberculosis Conserved protein 0.0044 0.0862 0.1236
Schistosoma mansoni intermediate filament proteins 0.0017 0.0218 0.015
Brugia malayi Fli-1 protein 0.0148 0.3295 0.5111
Schistosoma mansoni gabp alpha 0.0049 0.0965 0.0902
Mycobacterium tuberculosis Conserved protein 0.0044 0.0862 0.1236
Loa Loa (eye worm) hypothetical protein 0.0036 0.0663 0.1028
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0044 0.0862 0.1236
Brugia malayi cytoplasmic intermediate filament protein 0.0009 0.0033 0.0051
Loa Loa (eye worm) hypothetical protein 0.0017 0.021 0.0326
Toxoplasma gondii isocitrate dehydrogenase 0.0011 0.007 0.0474
Loa Loa (eye worm) cytochrome P450 family protein 0.0008 0.0001 0.0002
Echinococcus granulosus lamin 0.0017 0.0218 0.0206
Trypanosoma brucei hypothetical protein, conserved 0.0044 0.0862 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0071 0.011
Schistosoma mansoni Smad4 0.0014 0.0146 0.0078
Trichomonas vaginalis D-aminoacylase, putative 0.0044 0.0862 0.1152
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0011 0.007 0.0058
Schistosoma mansoni survival motor neuron protein 0.003 0.0531 0.0466
Echinococcus multilocularis survival motor neuron protein 1 0.0148 0.3308 0.33
Brugia malayi MH2 domain containing protein 0.0014 0.0146 0.0226
Echinococcus granulosus GA binding protein alpha chain 0.0049 0.0965 0.0954
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0202 0.0314
Loa Loa (eye worm) hypothetical protein 0.0042 0.0799 0.1239
Schistosoma mansoni smad 0.0014 0.0146 0.0078
Echinococcus granulosus beta LACTamase domain containing family member 0.0044 0.0862 0.0851
Loa Loa (eye worm) isocitrate dehydrogenase 0.0011 0.007 0.0108
Plasmodium falciparum ataxin-2 like protein, putative 0.0041 0.0788 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1028 0.1595
Schistosoma mansoni smad1 5 8 and 0.0014 0.0146 0.0078
Loa Loa (eye worm) hypothetical protein 0.0041 0.0788 0.1223
Brugia malayi MH1 domain containing protein 0.0014 0.0146 0.0226
Loa Loa (eye worm) hypothetical protein 0.0044 0.0862 0.1337
Echinococcus granulosus survival motor neuron protein 1 0.0148 0.3308 0.33
Trichomonas vaginalis glutaminase, putative 0.0282 0.6447 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0862 0.1337
Mycobacterium ulcerans hypothetical protein 0.0044 0.0862 0.1335
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0044 0.0862 0.1335
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0011 0.007 0.0058
Mycobacterium tuberculosis Probable esterase LipL 0.0044 0.0862 0.1236
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0044 0.0862 0.1337
Echinococcus multilocularis Smad4 0.0014 0.0146 0.0134
Trichomonas vaginalis penicillin-binding protein, putative 0.0044 0.0862 0.1152
Echinococcus multilocularis small conductance calcium activated potassium 0.0117 0.2583 0.2574
Schistosoma mansoni hypothetical protein 0.0117 0.2583 0.2531
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0862 1
Leishmania major hypothetical protein, conserved 0.0044 0.0862 1
Leishmania major hypothetical protein, conserved 0.0041 0.0788 0.9149
Schistosoma mansoni smad1 5 8 and 0.0014 0.0146 0.0078
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0011 0.007 0.0058
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0014 0.0146 0.0134
Echinococcus multilocularis beta LACTamase domain containing family member 0.0044 0.0862 0.0851
Schistosoma mansoni ets-related 0.0148 0.3295 0.3249
Echinococcus multilocularis GPCR, family 2 0.0016 0.0202 0.0191
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0011 0.007 0.0001
Echinococcus multilocularis bloom syndrome protein 0.0013 0.0135 0.0123
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0044 0.0862 0.1236
Echinococcus multilocularis isocitrate dehydrogenase 0.0011 0.007 0.0058
Echinococcus multilocularis lamin dm0 0.0017 0.0218 0.0206
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0011 0.007 0.0058
Echinococcus granulosus mothers against decapentaplegic 5 0.0014 0.0146 0.0134
Brugia malayi MH2 domain containing protein 0.0203 0.4601 0.7137
Trichomonas vaginalis D-aminoacylase, putative 0.0044 0.0862 0.1152
Loa Loa (eye worm) glutaminase 0.0282 0.6447 1
Loa Loa (eye worm) Smad1 0.0014 0.0146 0.0226
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0011 0.007 0.0445
Mycobacterium tuberculosis Conserved protein 0.0044 0.0862 0.1236
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0049 0.0965 0.1496
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0202 0.0191
Echinococcus granulosus small conductance calcium activated potassium 0.0117 0.2583 0.2574
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0202 0.0191
Toxoplasma gondii ABC1 family protein 0.0044 0.0862 1
Brugia malayi hypothetical protein 0.0148 0.3308 0.5131
Loa Loa (eye worm) hypothetical protein 0.0038 0.0709 0.1099
Mycobacterium tuberculosis Probable hydrolase 0.0044 0.0862 0.1236
Onchocerca volvulus 0.003 0.0531 0.4871
Loa Loa (eye worm) fli-1 protein 0.0148 0.3295 0.5111
Loa Loa (eye worm) cytochrome P450 family protein 0.0008 0.0001 0.0002
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0018 0.0254 0.0243
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0011 0.007 0.0794
Loa Loa (eye worm) hypothetical protein 0.0008 0.0005 0.0007
Schistosoma mansoni hypothetical protein 0.0016 0.0202 0.0135
Schistosoma mansoni calcium-activated potassium channel 0.0117 0.2583 0.2531
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.003 0.0531 0.0824
Brugia malayi Ets-domain containing protein 0.0049 0.0965 0.1496
Schistosoma mansoni hypothetical protein 0.0018 0.0254 0.0187
Schistosoma mansoni hypothetical protein 0.0035 0.0646 0.0582
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0202 0.0314
Loa Loa (eye worm) hypothetical protein 0.0117 0.2583 0.4006
Mycobacterium ulcerans esterase/lipase LipP 0.0044 0.0862 0.1335
Echinococcus multilocularis smad 0.0014 0.0146 0.0134
Schistosoma mansoni hypothetical protein 0.0016 0.0202 0.0135
Loa Loa (eye worm) intermediate filament protein 0.0017 0.0218 0.0338
Brugia malayi MH1 domain containing protein 0.0014 0.0146 0.0226
Trichomonas vaginalis penicillin-binding protein, putative 0.0044 0.0862 0.1152
Brugia malayi Smad1 0.0014 0.0146 0.0226
Schistosoma mansoni microtubule-associated protein tau 0.0433 1 1
Mycobacterium tuberculosis Probable lipase LipE 0.0044 0.0862 0.1236
Schistosoma mansoni hypothetical protein 0.0016 0.0202 0.0135
Echinococcus multilocularis geminin 0.022 0.4998 0.4992
Brugia malayi Isocitrate dehydrogenase 0.0011 0.007 0.0108
Brugia malayi Intermediate filament tail domain containing protein 0.0017 0.0218 0.0338
Loa Loa (eye worm) CYP4Cod1 0.0008 0.0001 0.0002
Echinococcus granulosus GPCR family 2 0.0016 0.0202 0.0191
Schistosoma mansoni hypothetical protein 0.0016 0.0202 0.0135
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0044 0.0862 0.0799
Loa Loa (eye worm) glutaminase 2 0.0282 0.6447 1
Brugia malayi glutaminase DH11.1 0.0282 0.6447 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 110 ug ml-1 Antiinflammatory activity against TNF-alpha-induced ICAM1 protein expression in HUVEC pretreated for 2 hrs before TNFalpha challenge measured after 16 hrs by whole cell ELISA ChEMBL. 21955679
Inhibition (functional) = 50 % Antiinflammatory activity against TNF-alpha-induced ICAM1 protein expression in HUVEC at maximum tolerated dose pretreated for 2 hrs before TNFalpha challenge measured after 16 hrs by whole cell ELISA ChEMBL. 21955679
MTD (ADMET) = 110 ug ml-1 Cytotoxicity against HUVEC assessed as maximum tolerated dose for >95% cell viability after 24 hrs by MTT assay ChEMBL. 21955679

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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