Detailed information for compound 159339

Basic information

Technical information
  • TDR Targets ID: 159339
  • Name: (E)-N-[2-[2,4-dichloro-N-methyl-3-[[2-methyl- 4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethy l]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin- 1-yl)phenyl]prop-2-enamide
  • MW: 724.632 | Formula: C39H35Cl2N5O5
  • H donors: 1 H acceptors: 5 LogP: 5.96 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(/C=C/c1ccc(cc1)N1CCCC1=O)NCC(=O)N(c1ccc(c(c1Cl)COc1cccc2c1nc(C)cc2OCc1ccccn1)Cl)C
  • InChi: 1S/C39H35Cl2N5O5/c1-25-21-34(50-23-27-7-3-4-19-42-27)29-8-5-9-33(39(29)44-25)51-24-30-31(40)16-17-32(38(30)41)45(2)37(49)22-43-35(47)18-13-26-11-14-28(15-12-26)46-20-6-10-36(46)48/h3-5,7-9,11-19,21H,6,10,20,22-24H2,1-2H3,(H,43,47)/b18-13+
  • InChiKey: UHWLNHYQMSFQFM-QGOAFFKASA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (E)-N-[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(2-pyridylmethoxy)-8-quinolyl]oxymethyl]anilino]-2-oxo-ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
  • (E)-N-[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(2-pyridylmethoxy)-8-quinolyl]oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxo-1-pyrrolidinyl)phenyl]-2-propenamide
  • (E)-N-[2-[[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]-methyl-amino]-2-oxo-ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
  • (E)-N-[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(2-pyridylmethoxy)-8-quinolyl]oxymethyl]anilino]-2-keto-ethyl]-3-[4-(2-ketopyrrolidino)phenyl]acrylamide
  • (E)-N-[2-[[2,4-dichloro-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]phenyl]-methylamino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
  • (E)-N-[2-[[2,4-dichloro-3-[[2-methyl-4-(2-pyridylmethoxy)-8-quinolyl]oxymethyl]phenyl]-methyl-amino]-2-oxo-ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
  • (E)-N-[2-[[2,4-dichloro-3-[[2-methyl-4-(2-pyridylmethoxy)-8-quinolyl]oxymethyl]phenyl]-methylamino]-2-oxoethyl]-3-[4-(2-oxo-1-pyrrolidinyl)phenyl]prop-2-enamide
  • (E)-N-[2-[[2,4-dichloro-3-[[2-methyl-4-(2-pyridylmethoxy)-8-quinolyl]oxymethyl]phenyl]-methyl-amino]-2-keto-ethyl]-3-[4-(2-ketopyrrolidin-1-yl)phenyl]acrylamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bradykinin receptor B2 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
Echinococcus granulosus pyroglutamylated rfamide peptide receptor bradykinin receptor B2 391 aa 354 aa 19.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0132 0 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0132 0 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0372 0.8756 1
Trypanosoma cruzi hypothetical protein, conserved 0.0132 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0132 0 0.5
Leishmania major hypothetical protein, conserved 0.0132 0 0.5
Leishmania major hypothetical protein, conserved 0.0132 0 0.5
Schistosoma mansoni hypothetical protein 0.0372 0.8756 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0372 0.8756 0.8756
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0372 0.8756 1
Leishmania major hypothetical protein, conserved 0.0132 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0372 0.8756 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0372 0.8756 0.8756
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0372 0.8756 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0132 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0132 0 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0132 0 0.5
Leishmania major hypothetical protein, conserved 0.0132 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.0372 0.8756 1
Loa Loa (eye worm) brahma associated protein 0.0372 0.8756 1
Schistosoma mansoni hypothetical protein 0.0372 0.8756 1
Echinococcus multilocularis tumor protein p63 0.0406 1 1
Chlamydia trachomatis SWIB complex protein 0.0372 0.8756 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0372 0.8756 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0132 0 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0372 0.8756 1
Trypanosoma brucei hypothetical protein, conserved 0.0132 0 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0372 0.8756 1
Onchocerca volvulus 0.0372 0.8756 1
Brugia malayi brahma associated protein 60 kDa 0.0372 0.8756 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0132 0 0.5
Schistosoma mansoni brg-1 associated factor 0.0372 0.8756 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0372 0.8756 0.8756
Schistosoma mansoni hypothetical protein 0.0372 0.8756 1
Echinococcus granulosus SWI:SNF matrix associated 0.0372 0.8756 0.8756
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0372 0.8756 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0132 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0372 0.8756 0.8756
Leishmania major hypothetical protein, conserved 0.0132 0 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0372 0.8756 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0132 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0372 0.8756 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0372 0.8756 0.8756
Trypanosoma cruzi WLM domain containing protein, putative 0.0132 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0132 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) nM Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2 ChEMBL. 15139763
IC50 (binding) 0 nM Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2 ChEMBL. 15139763
IC50 (binding) = 0.83 nM Inhibition of [3H]-BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells ChEMBL. 15139763
IC50 (binding) = 0.83 nM Inhibition of [3H]-BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells ChEMBL. 15139763
Relative agonistic activity (functional) = 42.9 % Relative induced inositol phosphate formation in CHO cells expressing the human B2 receptor compared to bradykinin (10 nM) ChEMBL. 15139763
Relative agonistic activity (functional) = 42.9 % Relative induced inositol phosphate formation in CHO cells expressing the human B2 receptor compared to bradykinin (10 nM) ChEMBL. 15139763
Relative agonistic activity (functional) = 67.4 % Relative induced inositol phosphate formation in CHO cells expressing the human B2 receptor compared to bradykinin (10 nM) ChEMBL. 15139763
Relative agonistic activity (functional) = 67.4 % Relative induced inositol phosphate formation in CHO cells expressing the human B2 receptor compared to bradykinin (10 nM) ChEMBL. 15139763

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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