Detailed information for compound 1451554

Basic information

Technical information
  • TDR Targets ID: 1451554
  • Name: ethyl 1-[3-[2-(3,4-diethoxyphenyl)ethylamino] -3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyr role-3-carboxylate
  • MW: 522.633 | Formula: C30H38N2O6
  • H donors: 1 H acceptors: 2 LogP: 4.73 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)c1cc(n(c1C)CCC(=O)NCCc1ccc(c(c1)OCC)OCC)c1ccc(cc1)OC
  • InChi: 1S/C30H38N2O6/c1-6-36-27-14-9-22(19-28(27)37-7-2)15-17-31-29(33)16-18-32-21(4)25(30(34)38-8-3)20-26(32)23-10-12-24(35-5)13-11-23/h9-14,19-20H,6-8,15-18H2,1-5H3,(H,31,33)
  • InChiKey: VXQFKZGXOIAKLE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 1-[3-[2-(3,4-diethoxyphenyl)ethylamino]-3-oxo-propyl]-5-(4-methoxyphenyl)-2-methyl-pyrrole-3-carboxylate
  • 1-[3-[2-(3,4-diethoxyphenyl)ethylamino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methyl-3-pyrrolecarboxylic acid ethyl ester
  • 1-[3-[2-(3,4-diethoxyphenyl)ethylamino]-3-keto-propyl]-5-(4-methoxyphenyl)-2-methyl-pyrrole-3-carboxylic acid ethyl ester
  • K906-1740
  • NCGC00140944-01

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 falciparum ataxin-2 like protein, putative 0.0049 0.0245 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.001 0.001
Schistosoma mansoni hypothetical protein 0.0189 0.131 0.44
Loa Loa (eye worm) hypothetical protein 0.0018 0.001 0.001
Echinococcus granulosus regulator of G protein signaling 7 0.0018 0.001 0.0018
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0132 0.0876 0.0876
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0164 0.1123 0.6134
Brugia malayi regulator of G-protein signaling egl-10 0.0018 0.001 0.001
Onchocerca volvulus 0.0164 0.1123 0.4209
Echinococcus granulosus tar DNA binding protein 0.0132 0.0876 0.1532
Brugia malayi DIX domain containing protein 0.0018 0.001 0.001
Brugia malayi MH2 domain containing protein 0.0242 0.1713 0.1713
Schistosoma mansoni hypothetical protein 0.0022 0.004 0.0135
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0366 0.2654 1
Schistosoma mansoni dishevelled 0.0018 0.001 0.0034
Echinococcus granulosus segment polarity protein dishevelled 0.0018 0.001 0.0018
Schistosoma mansoni tar DNA-binding protein 0.0132 0.0876 0.2942
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0189 0.131 0.131
Trypanosoma cruzi hypothetical protein, conserved 0.0164 0.1123 0.1964
Schistosoma mansoni hypothetical protein 0.0189 0.131 0.44
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0164 0.1123 0.1123
Brugia malayi hypothetical protein 0.0032 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0018 0.001 0.001
Brugia malayi latrophilin 2 splice variant baaae 0.0409 0.2978 0.2978
Brugia malayi hypothetical protein 0.0049 0.0245 0.0245
Schistosoma mansoni tar DNA-binding protein 0.0132 0.0876 0.2942
Brugia malayi hypothetical protein 0.0018 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0049 0.0245 0.0245
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0769 0.5718 1
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0018 0.001 0.001
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0022 0.004 0.007
Trypanosoma cruzi hypothetical protein, conserved 0.0164 0.1123 0.1964
Schistosoma mansoni choline o-acyltransferase 0.0164 0.1123 0.3771
Trypanosoma cruzi hypothetical protein, conserved 0.0164 0.1123 0.1964
Brugia malayi Choline O-acetyltransferase 0.0164 0.1123 0.1123
Loa Loa (eye worm) hypothetical protein 0.0409 0.2978 0.2978
Onchocerca volvulus 0.0164 0.1123 0.4209
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0018 0.001 0.0034
Schistosoma mansoni dishevelled 0.0018 0.001 0.0034
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0258 0.1831 0.3201
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0164 0.1123 0.1964
Echinococcus multilocularis segment polarity protein dishevelled 0.0018 0.001 0.0018
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0258 0.1831 0.3201
Onchocerca volvulus 0.0164 0.1123 0.4209
Schistosoma mansoni hypothetical protein 0.0409 0.2978 1
Loa Loa (eye worm) choline O-acetyltransferase 0.0164 0.1123 0.1123
Echinococcus multilocularis choline O acetyltransferase 0.0164 0.1123 0.1964
Schistosoma mansoni dep domain containing protein 0.0018 0.001 0.0034
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0258 0.1831 0.3201
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0164 0.1123 0.1964
Leishmania major carnitine palmitoyltransferase-like protein 0.0258 0.1831 0.3201
Brugia malayi Latrophilin receptor protein 2 0.0189 0.131 0.131
Loa Loa (eye worm) TAR-binding protein 0.0132 0.0876 0.0876
Trypanosoma cruzi hypothetical protein, conserved 0.0164 0.1123 0.1964
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0164 0.1123 0.6134
Trypanosoma brucei PAB1-binding protein , putative 0.0049 0.0245 0.1339
Echinococcus multilocularis GPCR, family 2 0.0189 0.131 0.2292
Schistosoma mansoni hypothetical protein 0.0189 0.131 0.44
Echinococcus granulosus Pleckstrin G protein interacting region 0.0018 0.001 0.0018
Loa Loa (eye worm) hypothetical protein 0.1333 1 1
Echinococcus granulosus segment polarity protein dishevelled 0.0018 0.001 0.0018
Schistosoma mansoni choline o-acyltransferase 0.0164 0.1123 0.3771
Leishmania major carnitine/choline acetyltransferase, putative 0.0164 0.1123 0.1964
Loa Loa (eye worm) RNA binding protein 0.0132 0.0876 0.0876
Loa Loa (eye worm) latrophilin receptor protein 2 0.0189 0.131 0.131
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0258 0.1831 1
Echinococcus multilocularis tar DNA binding protein 0.0132 0.0876 0.1532
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0245 1
Leishmania major hypothetical protein, conserved 0.0049 0.0245 0.0429
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0258 0.1831 0.1831
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0018 0.001 0.0018
Brugia malayi TAR-binding protein 0.0132 0.0876 0.0876
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0189 0.131 0.2292
Loa Loa (eye worm) hypothetical protein 0.0598 0.4415 0.4415
Echinococcus granulosus choline O acetyltransferase 0.0164 0.1123 0.1964
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0022 0.004 0.007
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0598 0.4415 0.4415
Echinococcus multilocularis segment polarity protein dishevelled 0.0018 0.001 0.0018
Loa Loa (eye worm) MH2 domain-containing protein 0.0242 0.1713 0.1713
Echinococcus multilocularis regulator of G protein signaling 7 0.0018 0.001 0.0018
Onchocerca volvulus 0.0164 0.1123 0.4209
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0258 0.1831 0.1831
Loa Loa (eye worm) hypothetical protein 0.0164 0.1123 0.1123
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Schistosoma mansoni z-protein (S1r protein) 0.0018 0.001 0.0034
Brugia malayi RNA recognition motif domain containing protein 0.0132 0.0876 0.0876
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0164 0.1123 0.6134
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0018 0.001 0.001
Schistosoma mansoni tar DNA-binding protein 0.0132 0.0876 0.2942
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0189 0.131 0.2292
Brugia malayi RNA binding protein 0.0132 0.0876 0.0876
Schistosoma mansoni regulator of G protein signaling 0.0018 0.001 0.0034
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0164 0.1123 0.1123
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0769 0.5718 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0769 0.5718 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0598 0.4415 0.4415
Trypanosoma brucei hypothetical protein, conserved 0.0164 0.1123 0.6134
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0189 0.131 0.2292
Toxoplasma gondii hypothetical protein 0.0018 0.001 0.0419
Brugia malayi N-terminal motif family protein 0.0366 0.2654 0.2654
Echinococcus multilocularis regulator of G protein signaling 7 0.0018 0.001 0.0018
Loa Loa (eye worm) hypothetical protein 0.0366 0.2654 0.2654
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0598 0.4415 0.4415
Echinococcus granulosus regulator of G protein signaling 7 0.0018 0.001 0.0018
Brugia malayi Choline O-acetyltransferase 0.0164 0.1123 0.1123
Loa Loa (eye worm) DIX domain-containing protein 0.0018 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0189 0.131 0.131
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0164 0.1123 0.1964
Brugia malayi hypothetical protein 0.0018 0.001 0.001
Plasmodium vivax ataxin-2 like protein, putative 0.0049 0.0245 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0245 0.0429
Trypanosoma cruzi hypothetical protein, conserved 0.0164 0.1123 0.1964
Schistosoma mansoni hypothetical protein 0.0189 0.131 0.44
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0769 0.5718 1
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0018 0.001 0.001
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0164 0.1123 0.1964
Schistosoma mansoni tar DNA-binding protein 0.0132 0.0876 0.2942
Loa Loa (eye worm) transcription factor SMAD2 0.0242 0.1713 0.1713
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0245 0.0429
Echinococcus granulosus GPCR family 2 0.0189 0.131 0.2292
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0769 0.5718 1
Toxoplasma gondii LsmAD domain-containing protein 0.0049 0.0245 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0189 0.131 0.2292
Schistosoma mansoni tar DNA-binding protein 0.0132 0.0876 0.2942
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0164 0.1123 0.1964

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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