Detailed information for compound 169893

Basic information

Technical information
  • TDR Targets ID: 169893
  • Name: ethyl 2-[[4-(1,3-benzodioxol-5-yl)-2-(4-metho xyphenyl)-5-oxo-3-[(3,4,5-trimethoxyphenyl)me thyl]furan-2-yl]oxycarbonylamino]acetate
  • MW: 635.615 | Formula: C33H33NO12
  • H donors: 1 H acceptors: 3 LogP: 4.65 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)CNC(=O)OC1(OC(=O)C(=C1Cc1cc(OC)c(c(c1)OC)OC)c1ccc2c(c1)OCO2)c1ccc(cc1)OC
  • InChi: 1S/C33H33NO12/c1-6-42-28(35)17-34-32(37)46-33(21-8-10-22(38-2)11-9-21)23(13-19-14-26(39-3)30(41-5)27(15-19)40-4)29(31(36)45-33)20-7-12-24-25(16-20)44-18-43-24/h7-12,14-16H,6,13,17-18H2,1-5H3,(H,34,37)
  • InChiKey: CJWHCEUECPKIGE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furyl]oxycarbonylamino]acetate
  • 2-[[[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furyl]oxy-oxomethyl]amino]acetic acid ethyl ester
  • ethyl 2-[[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]furan-2-yl]oxycarbonylamino]ethanoate
  • 2-[[4-(1,3-benzodioxol-5-yl)-5-keto-2-(4-methoxyphenyl)-3-(3,4,5-trimethoxybenzyl)-2-furyl]oxycarbonylamino]acetic acid ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens endothelin receptor type B 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
Mycobacterium ulcerans carboxylesterase, LipT 0.0203 0.1398 0.3013
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0203 0.1398 0.3259
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0203 0.1398 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0203 0.1398 0.1398
Loa Loa (eye worm) hypothetical protein 0.0203 0.1398 0.1398
Echinococcus granulosus para nitrobenzyl esterase 0.0203 0.1398 0.1398
Loa Loa (eye worm) hypothetical protein 0.0203 0.1398 0.1398
Loa Loa (eye worm) acetylcholinesterase 1 0.1202 1 1
Loa Loa (eye worm) carboxylesterase 0.0203 0.1398 0.1398
Mycobacterium tuberculosis Carboxylesterase LipT 0.0203 0.1398 0.3259
Trichomonas vaginalis spcc417.12 protein, putative 0.0203 0.1398 0.5
Plasmodium vivax hypothetical protein, conserved 0.0041 0 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0203 0.1398 0.1398
Onchocerca volvulus 0.0203 0.1398 1
Loa Loa (eye worm) hypothetical protein 0.1202 1 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0041 0 0.5
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0041 0 0.5
Leishmania major UDP-galactopyranose mutase 0.0041 0 0.5
Brugia malayi Carboxylesterase family protein 0.0203 0.1398 0.1398
Onchocerca volvulus 0.0203 0.1398 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0041 0 0.5
Brugia malayi hypothetical protein 0.0203 0.1398 0.1398
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0041 0 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0041 0 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0203 0.1398 0.1398
Echinococcus multilocularis acetylcholinesterase 0.1202 1 1
Echinococcus multilocularis acetylcholinesterase 0.1202 1 1
Brugia malayi Carboxylesterase family protein 0.0203 0.1398 0.1398
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.058 0.4639 1
Echinococcus granulosus microtubule associated protein 2 0.0668 0.5399 0.5399
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0203 0.1398 0.1398
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0203 0.1398 0.1398
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0041 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1202 1 1
Brugia malayi Carboxylesterase family protein 0.1202 1 1
Plasmodium vivax hypothetical protein, conserved 0.0041 0 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0041 0 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0203 0.1398 0.1398
Loa Loa (eye worm) hypothetical protein 0.0203 0.1398 0.1398
Plasmodium falciparum protoporphyrinogen oxidase 0.0041 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0203 0.1398 0.1398
Loa Loa (eye worm) hypothetical protein 0.0203 0.1398 0.1398
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0539 0.4288 1
Onchocerca volvulus 0.0203 0.1398 1
Echinococcus granulosus acetylcholinesterase 0.1202 1 1
Echinococcus granulosus carboxylesterase 5A 0.1202 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0203 0.1398 0.1398
Brugia malayi Carboxylesterase family protein 0.0203 0.1398 0.1398
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0203 0.1398 0.1398
Onchocerca volvulus 0.0203 0.1398 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0041 0 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0041 0 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0203 0.1398 0.1398
Echinococcus multilocularis microtubule associated protein 2 0.0668 0.5399 0.5399
Brugia malayi Carboxylesterase family protein 0.0203 0.1398 0.1398
Trypanosoma cruzi UDP-galactopyranose mutase 0.0041 0 0.5
Echinococcus multilocularis neuroligin 0.0203 0.1398 0.1398
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.058 0.4639 1
Onchocerca volvulus 0.0203 0.1398 1
Echinococcus granulosus acetylcholinesterase 0.1202 1 1
Loa Loa (eye worm) hypothetical protein 0.0203 0.1398 0.1398
Loa Loa (eye worm) carboxylesterase 0.1202 1 1
Loa Loa (eye worm) carboxylesterase 0.0203 0.1398 0.1398
Echinococcus granulosus neuroligin 0.0203 0.1398 0.1398
Loa Loa (eye worm) hypothetical protein 0.0203 0.1398 0.1398
Schistosoma mansoni gliotactin 0.0203 0.1398 0.1398
Echinococcus granulosus BC026374 protein S09 family 0.0203 0.1398 0.1398
Loa Loa (eye worm) hypothetical protein 0.1202 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0203 0.1398 0.3259
Schistosoma mansoni microtubule-associated protein tau 0.0668 0.5399 0.5399
Echinococcus multilocularis carboxylesterase 5A 0.1202 1 1
Schistosoma mansoni acetylcholinesterase 0.0203 0.1398 0.1398

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.35 nM Binding affinity for human Endothelin A receptor expressed in LtK- cells ChEMBL. No reference
IC50 (binding) = 0.35 nM Binding affinity for human Endothelin A receptor expressed in LtK- cells ChEMBL. No reference
IC50 (functional) = 3.4 nM Tested for the ability to inhibit endothelin-1 (ET-1) induced arachidonic acid release in rabbit renal artery vascular smooth muscle cells . ChEMBL. No reference
IC50 (binding) = 1800 nM Binding affinity for human endothelin B receptor expressed in CHO-K1 cells. ChEMBL. No reference
IC50 (binding) = 1800 nM Binding affinity for human endothelin B receptor expressed in CHO-K1 cells. ChEMBL. No reference
pA2 (functional) = 7.3 Tested for the ability to inhibit endothelin-1 (ET-1) induced contraction in rabbit femoral arterial rings. ChEMBL. No reference
Rate constant (ADMET) = 0.99 hr-1 Rate constant for the conversion of compound to PD156707, ChEMBL. No reference
T1/2 (ADMET) = 0.75 hr Half life for the conversion of compound to PD-156,707 reported 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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