Detailed information for compound 184239

Basic information

Technical information
  • TDR Targets ID: 184239
  • Name: (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2, 4-bis(4-methoxyphenyl)pyrrolidine-3-carboxyli c acid
  • MW: 496.638 | Formula: C29H40N2O5
  • H donors: 1 H acceptors: 3 LogP: 2.54 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc(cc1)OC)CCCC
  • InChi: 1S/C29H40N2O5/c1-5-7-17-30(18-8-6-2)26(32)20-31-19-25(21-9-13-23(35-3)14-10-21)27(29(33)34)28(31)22-11-15-24(36-4)16-12-22/h9-16,25,27-28H,5-8,17-20H2,1-4H3,(H,33,34)/t25-,27-,28+/m1/s1
  • InChiKey: FLKHEWXEYTUALG-KZQOYIJHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2R,3R,4S)-1-[2-(dibutylamino)-2-oxo-ethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
  • (2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2,4-bis(4-methoxyphenyl)-3-pyrrolidinecarboxylic acid
  • (2R,3R,4S)-1-[2-(dibutylamino)-2-keto-ethyl]-2,4-bis(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Endothelin receptor ET-A Starlite/ChEMBL References
Sus scrofa Endothelin receptor ET-B Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Endothelin receptor ET-B   443 aa 371 aa 20.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Endothelin receptor ET-B   443 aa 392 aa 23.5 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 21.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 20.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Protein kinase domain containing protein 0.053 1 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.053 1 1
Loa Loa (eye worm) hypothetical protein 0.053 1 1
Loa Loa (eye worm) TK protein kinase 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.053 1 1
Onchocerca volvulus 0.053 1 1
Brugia malayi protein-tyrosine kinase 0.053 1 1
Onchocerca volvulus 0.053 1 1
Onchocerca volvulus 0.053 1 1
Brugia malayi Protein kinase domain containing protein 0.053 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.053 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.053 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.053 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.053 1 1
Brugia malayi SH2 domain containing protein 0.053 1 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.053 1 1
Brugia malayi Tyrosine-protein kinase abl-1 0.053 1 1
Brugia malayi hypothetical protein 0.053 1 1
Onchocerca volvulus 0.053 1 1
Schistosoma mansoni tyrosine kinase 0.053 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.053 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.053 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.053 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.053 1 1
Echinococcus granulosus tyrosine kinase 0.053 1 1
Echinococcus granulosus tyrosine protein kinase Srms 0.053 1 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.053 1 1
Echinococcus granulosus tyrosine protein kinase shark 0.053 1 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.053 1 1
Loa Loa (eye worm) SRC-1 0.053 1 1
Echinococcus multilocularis c src tyrosine kinase 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase Srms 0.053 1 1
Echinococcus multilocularis tyrosine kinase 0.053 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.053 1 1
Schistosoma mansoni tyrosine kinase 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase shark 0.053 1 1
Onchocerca volvulus 0.053 1 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.053 1 1
Brugia malayi SH2 domain containing protein 0.053 1 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.053 1 1
Schistosoma mansoni tyrosine kinase 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.053 1 1
Loa Loa (eye worm) TK/ABL protein kinase 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.053 1 1
Brugia malayi SRC-1 0.053 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.053 1 1
Echinococcus granulosus tyrosine protein kinase Fps85D 0.053 1 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.053 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.053 1 1
Schistosoma mansoni tyrosine kinase 0.053 1 1
Echinococcus granulosus tyrosine protein kinase Blk 0.053 1 1
Schistosoma mansoni tyrosine kinase 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.053 1 1
Echinococcus granulosus tyrosine kinase 0.053 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.053 1 1
Schistosoma mansoni tyrosine kinase 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.053 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.053 1 1
Brugia malayi Protein kinase domain containing protein 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.053 1 1
Onchocerca volvulus 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.053 1 1
Brugia malayi Protein kinase domain containing protein 0.053 1 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.053 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.053 1 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.053 1 1
Loa Loa (eye worm) TK/FER protein kinase 0.053 1 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.053 1 1
Echinococcus granulosus c src tyrosine kinase 0.053 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0013 uM Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]-ET-1 as radioligand. ChEMBL. 9022798
IC50 (binding) = 0.0013 uM Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]-ET-1 as radioligand. ChEMBL. 9022798
IC50 (binding) = 4.1 uM Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand. ChEMBL. 9022798
IC50 (binding) = 4.1 uM Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand. ChEMBL. 9022798

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.