Detailed information for compound 336558

Basic information

Technical information
  • TDR Targets ID: 336558
  • Name: ethyl 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-prop an-2-ylpyrrole-3-carboxylate
  • MW: 357.443 | Formula: C21H27NO4
  • H donors: 0 H acceptors: 2 LogP: 3.79 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Cc1n(Cc2ccccc2)cc(c1C(C)C)C(=O)OCC
  • InChi: 1S/C21H27NO4/c1-5-25-19(23)12-18-20(15(3)4)17(21(24)26-6-2)14-22(18)13-16-10-8-7-9-11-16/h7-11,14-15H,5-6,12-13H2,1-4H3
  • InChiKey: XVKBQZUTGPDPGF-UHFFFAOYSA-N  

Network

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Synonyms

  • ethyl 1-benzyl-5-(2-ethoxy-2-oxo-ethyl)-4-isopropyl-pyrrole-3-carboxylate
  • 1-benzyl-5-(2-ethoxy-2-oxoethyl)-4-isopropyl-3-pyrrolecarboxylic acid ethyl ester
  • ethyl 5-(2-ethoxy-2-oxo-ethyl)-1-(phenylmethyl)-4-propan-2-yl-pyrrole-3-carboxylate
  • 1-benzyl-5-(2-ethoxy-2-keto-ethyl)-4-isopropyl-pyrrole-3-carboxylic acid ethyl ester
  • ethyl 5-(2-ethoxy-2-oxoethyl)-1-(phenylmethyl)-4-propan-2-ylpyrrole-3-carboxylate
  • ethyl 5-(2-ethoxy-2-oxo-ethyl)-4-isopropyl-1-(phenylmethyl)pyrrole-3-carboxylate
  • 5-(2-ethoxy-2-oxoethyl)-4-isopropyl-1-(phenylmethyl)-3-pyrrolecarboxylic acid ethyl ester
  • 1-(benzyl)-5-(2-ethoxy-2-keto-ethyl)-4-isopropyl-pyrrole-3-carboxylic acid ethyl ester

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
Schistosoma mansoni tyrosine kinase 0.0078 0.0045 0.0397
Brugia malayi thymidylate synthase 0.0232 0.0264 0.2351
Schistosoma mansoni tyrosine kinase 0.0077 0.0043 0.0387
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0611 0.0802 1
Schistosoma mansoni o-methyltransferase 0.0736 0.0979 0.8712
Loa Loa (eye worm) hypothetical protein 0.0736 0.0979 0.8712
Loa Loa (eye worm) O-methyltransferase 0.0736 0.0979 0.8712
Schistosoma mansoni tyrosine kinase 0.0077 0.0043 0.0387
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0611 0.0802 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0078 0.0045 0.0397
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.0736 0.0979 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0838 0.1124 0.5
Mycobacterium ulcerans methyltransferase 0.0736 0.0979 0.0734
Brugia malayi O-methyltransferase family protein 0.0736 0.0979 0.8712
Loa Loa (eye worm) TK/EGFR protein kinase 0.0144 0.014 0.1241
Echinococcus multilocularis dihydrofolate reductase 0.0838 0.1124 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0611 0.0802 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0611 0.0802 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0078 0.0045 0.0397
Onchocerca volvulus 0.0736 0.0979 1
Echinococcus granulosus epidermal growth factor receptor 0.0144 0.014 0.1241
Loa Loa (eye worm) thymidylate synthase 0.0232 0.0264 0.2351
Brugia malayi O-methyltransferase 0.0736 0.0979 0.8712
Schistosoma mansoni tyrosine kinase 0.0077 0.0043 0.0387
Brugia malayi Dihydrofolate reductase 0.0838 0.1124 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0232 0.0264 0.0195
Schistosoma mansoni o-methyltransferase 0.0736 0.0979 0.8712
Brugia malayi Furin-like cysteine rich region family protein 0.0144 0.014 0.1241
Echinococcus multilocularis epidermal growth factor receptor 0.0144 0.014 0.1241
Brugia malayi O-methyltransferase family protein 0.0736 0.0979 0.8712
Onchocerca volvulus 0.0736 0.0979 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0232 0.0264 0.2351
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.6354 0.8955 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0611 0.0802 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0078 0.0045 0.0397
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0838 0.1124 0.1165
Brugia malayi O-methyltransferase family protein 0.0736 0.0979 0.8712
Echinococcus granulosus thymidylate synthase 0.0232 0.0264 0.2351
Mycobacterium tuberculosis Probable methyltransferase 0.0736 0.0979 0.1002
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.0091 0.5
Brugia malayi hypothetical protein 0.0111 0.0091 0.0813
Brugia malayi dihydrofolate reductase family protein 0.0838 0.1124 1
Echinococcus multilocularis thymidylate synthase 0.0232 0.0264 0.2351
Mycobacterium leprae PROBABLE METHYLTRANSFERASE 0.0736 0.0979 0.8316
Schistosoma mansoni tyrosine kinase 0.0144 0.014 0.1241
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0611 0.0802 0.5
Schistosoma mansoni dihydrofolate reductase 0.0838 0.1124 1
Schistosoma mansoni o-methyltransferase 0.0736 0.0979 0.8712
Schistosoma mansoni tyrosine kinase 0.0078 0.0045 0.0397
Schistosoma mansoni o-methyltransferase 0.0736 0.0979 0.8712
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0838 0.1124 1
Echinococcus granulosus dihydrofolate reductase 0.0838 0.1124 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0838 0.1124 0.0883
Loa Loa (eye worm) dihydrofolate reductase 0.0838 0.1124 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 17.9 uM Growth inhibition against HL-60 cell line ChEMBL. 15863302
GI50 (functional) = 17.9 uM Growth inhibition against HL-60 cell line ChEMBL. 15863302
GI50 (functional) = 88.4 uM Total growth inhibition against HL-60 cell line ChEMBL. 15863302
TGI50 (functional) = 88.4 uM Total growth inhibition against HL-60 cell line ChEMBL. 15863302

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

1 literature reference was collected for this gene.

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