Detailed information for compound 1445271

Basic information

Technical information
  • TDR Targets ID: 1445271
  • Name: ethyl 1-[3-[(3,5-dimethylphenyl)amino]-3-oxop ropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
  • MW: 404.501 | Formula: C25H28N2O3
  • H donors: 1 H acceptors: 2 LogP: 4.41 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc(n(c1C)CCC(=O)Nc1cc(C)cc(c1)C)c1ccccc1
  • InChi: 1S/C25H28N2O3/c1-5-30-25(29)22-16-23(20-9-7-6-8-10-20)27(19(22)4)12-11-24(28)26-21-14-17(2)13-18(3)15-21/h6-10,13-16H,5,11-12H2,1-4H3,(H,26,28)
  • InChiKey: KZRCFXVMIZMXFU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 1-[3-[(3,5-dimethylphenyl)amino]-3-oxo-propyl]-2-methyl-5-phenyl-pyrrole-3-carboxylate
  • 1-[3-[(3,5-dimethylphenyl)amino]-3-oxopropyl]-2-methyl-5-phenyl-3-pyrrolecarboxylic acid ethyl ester
  • 1-[3-[(3,5-dimethylphenyl)amino]-3-keto-propyl]-2-methyl-5-phenyl-pyrrole-3-carboxylic acid ethyl ester
  • NCGC00141010-01
  • K906-1906

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0362 0.4094 1
Onchocerca volvulus 0.0286 0.3147 0.5936
Trypanosoma cruzi fatty acid desaturase, putative 0.0362 0.4094 0.7358
Loa Loa (eye worm) hypothetical protein 0.006 0.0319 0.0742
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0096 0.0762 0.0746
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0096 0.0762 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3147 0.5
Leishmania major stearic acid desaturase, putative 0.0457 0.529 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0457 0.529 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Onchocerca volvulus 0.0457 0.529 1
Echinococcus granulosus Fatty acid desaturase type 1 0.0096 0.0762 0.0762
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0096 0.0762 0.5
Loa Loa (eye worm) fatty acid desaturase 0.0096 0.0762 0.1828
Brugia malayi MH2 domain containing protein 0.0144 0.137 0.3321
Mycobacterium ulcerans hypothetical protein 0.0096 0.0762 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0096 0.0762 0.5
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0096 0.0762 0.0746
Brugia malayi Delta5 fatty acid desaturase 0.0096 0.0762 0.1828
Mycobacterium ulcerans hypothetical protein 0.0096 0.0762 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0081 0.0157
Brugia malayi Fatty acid desaturase family protein 0.0096 0.0762 0.1828
Onchocerca volvulus 0.0457 0.529 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0762 0.1828
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0096 0.0762 1
Leishmania major fatty-acid desaturase, putative 0.0457 0.529 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.137 0.3321
Schistosoma mansoni fatty acid desaturase 0.0096 0.0762 0.0746
Loa Loa (eye worm) fatty acid desaturase 0.0096 0.0762 0.1828
Loa Loa (eye worm) FAT-3 protein 0.0096 0.0762 0.1828
Loa Loa (eye worm) acyl-CoA desaturase 0.0362 0.4094 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0319 0.0742
Brugia malayi Fatty acid desaturase family protein 0.0096 0.0762 0.1828
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0096 0.0762 0.5
Brugia malayi acyl-CoA desaturase 0.0362 0.4094 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2712 0.6612
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0096 0.0762 0.0762
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.137 0.3321
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0319 0.0742
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0096 0.0762 0.0746
Plasmodium falciparum stearoyl-CoA desaturase 0.0362 0.4094 0.5
Onchocerca volvulus 0.0096 0.0762 0.1413
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0319 0.0742
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0096 0.0762 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0017 0.0017
Trypanosoma brucei fatty acid desaturase, putative 0.0457 0.529 1
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0096 0.0762 0.5
Mycobacterium tuberculosis Probable conserved membrane protein 0.0096 0.0762 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.2712 0.6612
Schistosoma mansoni hypothetical protein 0.0041 0.0081 0.0064
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0081 0.0157
Mycobacterium ulcerans electron transfer protein FdxB 0.0096 0.0762 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0362 0.4094 0.7358

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 5.0119 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 5.0119 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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 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
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (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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