Detailed information for compound 1420180

Basic information

Technical information
  • TDR Targets ID: 1420180
  • Name: ethyl 4-[4-(4-methoxyphenyl)piperazine-1-carb onyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
  • MW: 385.457 | Formula: C21H27N3O4
  • H donors: 1 H acceptors: 2 LogP: 3.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCN(CC1)c1ccc(cc1)OC)C
  • InChi: 1S/C21H27N3O4/c1-5-28-21(26)19-14(2)18(15(3)22-19)20(25)24-12-10-23(11-13-24)16-6-8-17(27-4)9-7-16/h6-9,22H,5,10-13H2,1-4H3
  • InChiKey: KFDASAWXSAYUJH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[4-(4-methoxyphenyl)-1-piperazinyl]-oxomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester
  • 4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester
  • ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
  • MLS000731548
  • SMR000309823
  • ethyl 4-{[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
  • ZINC02960714

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
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
Schistosoma mansoni cpg binding protein 0.0037 0.0652 0.0648
Loa Loa (eye worm) TAR-binding protein 0.0141 0.2788 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0122 0.0044
Schistosoma mansoni Smad4 0.0009 0.0079 0.0075
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0063 0.5
Brugia malayi MH2 domain containing protein 0.0009 0.0079 0.0283
Echinococcus granulosus GPCR family 2 0.0018 0.0281 0.0204
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0079 0.0283
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0063 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0063 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0063 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0281 0.1006
Loa Loa (eye worm) hypothetical protein 0.004 0.0719 0.2581
Brugia malayi MH1 domain containing protein 0.0009 0.0079 0.0283
Onchocerca volvulus 0.0035 0.0611 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0141 0.2788 1
Schistosoma mansoni tar DNA-binding protein 0.0141 0.2788 0.2785
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0281 0.0204
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0063 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0281 0.1006
Schistosoma mansoni hypothetical protein 0.0018 0.0281 0.0277
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0611 0.2193
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0063 0.5
Schistosoma mansoni hypothetical protein 0.0494 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0281 0.1006
Brugia malayi MH1 domain containing protein 0.0009 0.0079 0.0283
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0119 0.0427
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1406 0.1403
Schistosoma mansoni cpg binding protein 0.0037 0.0652 0.0648
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0281 0.0204
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0063 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1246 0.5
Schistosoma mansoni smad1 5 8 and 0.0009 0.0079 0.0075
Schistosoma mansoni hypothetical protein 0.0018 0.0281 0.0277
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0079 0.0074
Brugia malayi RNA binding protein 0.0141 0.2788 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.2493 0.8943
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0063 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.0611 0.0608
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0719 0.2581
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0079 0.0283
Loa Loa (eye worm) hypothetical protein 0.0058 0.1098 0.3937
Echinococcus granulosus cpg binding protein 0.0037 0.0652 0.0578
Loa Loa (eye worm) RNA binding protein 0.0141 0.2788 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.1098 0.3937
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0063 0.5
Schistosoma mansoni tar DNA-binding protein 0.0141 0.2788 0.2785
Schistosoma mansoni tar DNA-binding protein 0.0141 0.2788 0.2785
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0079 0.0075
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0122 0.0437
Loa Loa (eye worm) Smad1 0.0009 0.0079 0.0283
Schistosoma mansoni tar DNA-binding protein 0.0141 0.2788 0.2785
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0063 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0063 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0281 0.0277
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0281 0.0204
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.1098 0.3937
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0063 0.5
Brugia malayi MH2 domain containing protein 0.0127 0.2493 0.8943
Echinococcus multilocularis tar DNA binding protein 0.0141 0.2788 0.273
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0063 0.5
Schistosoma mansoni smad1 5 8 and 0.0009 0.0079 0.0075
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0281 0.1006
Schistosoma mansoni smad 0.0009 0.0079 0.0075
Trichomonas vaginalis helicase, putative 0.0008 0.0063 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0063 0.5
Schistosoma mansoni tar DNA-binding protein 0.0141 0.2788 0.2785
Echinococcus granulosus tar DNA binding protein 0.0141 0.2788 0.273
Brugia malayi MH2 domain containing protein 0.0009 0.0079 0.0283
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.2493 0.8943
Brugia malayi TAR-binding protein 0.0141 0.2788 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0281 0.0204
Echinococcus multilocularis GPCR, family 2 0.0018 0.0281 0.0204
Brugia malayi RNA recognition motif domain containing protein 0.0141 0.2788 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0611 0.2193
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.1098 0.3937
Schistosoma mansoni hypothetical protein 0.004 0.0719 0.0716
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0063 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0063 0.5
Brugia malayi Smad1 0.0009 0.0079 0.0283
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0063 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0122 0.0044
Schistosoma mansoni smad1 5 8 and 0.0009 0.0079 0.0075
Echinococcus multilocularis cpg binding protein 0.0037 0.0652 0.0578
Schistosoma mansoni hypothetical protein 0.0018 0.0281 0.0277

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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