Detailed information for compound 1605117

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 976.849 | Formula: C41H53Cl2F6N5O9S
  • H donors: 3 H acceptors: 8 LogP: 7.13 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.Cc1cc(C)c2c(n1)c(ccc2)OCc1c(Cl)ccc(c1Cl)S(=O)(=O)NC1(CCOCC1)C(=O)N1CC[N+](CC1)(C)CCCCC[N+](C)(C)C
  • InChi: 1S/C37H53Cl2N5O5S.2C2HF3O2/c1-27-25-28(2)40-35-29(27)11-10-12-32(35)49-26-30-31(38)13-14-33(34(30)39)50(46,47)41-37(15-23-48-24-16-37)36(45)42-17-21-44(6,22-18-42)20-9-7-8-19-43(3,4)5;2*3-2(4,5)1(6)7/h10-14,25,41H,7-9,15-24,26H2,1-6H3;2*(H,6,7)/q+2;;/p-2
  • InChiKey: WABYOAMOACDXPL-UHFFFAOYSA-L  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bradykinin receptor B1 Starlite/ChEMBL References
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
Schistosoma mansoni serine/threonine kinase 1.1708 1 1
Schistosoma mansoni serine/threonine protein kinase 0.3903 0.0037 0.0037
Schistosoma mansoni serine/threonine protein kinase 0.3903 0.0037 0.0037
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.3903 0.0037 0.0074
Schistosoma mansoni serine/threonine protein kinase 0.3903 0.0037 0.0037
Trichomonas vaginalis CAMK family protein kinase 1.1708 1 1
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.7835 0.5056 1
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 1.1708 1 1
Schistosoma mansoni serine/threonine protein kinase 0.3903 0.0037 0.0037
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.7835 0.5056 1
Echinococcus multilocularis calcium activated potassium channel 0.3903 0.0037 0.0074
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.3903 0.0037 0.0074
Schistosoma mansoni serine/threonine protein kinase 0.3903 0.0037 0.0037

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 8.6 Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient CHO cells assessed as inhibition of bradykinin-induced inositol monophosphate accumulation preincubated for 15 mins prior bradykinin induction measured after 40 mins by liquid scintillation spectrometry ChEMBL. 22342268
Ki (binding) > 5 Displacement of [3H][desArg9]Lys-Bradykinin from human bradykinin B1 receptor expressed in CHO cells ChEMBL. 22342268
Ki (binding) = 10.3 Displacement of [3H]-Bradykinin from human bradykinin B2 receptor expressed in CHO cells membrane after 60 mins by scintillation counting ChEMBL. 22342268

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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