Detailed information for compound 187387

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 599.7 | Formula: C32H33N5O5S
  • H donors: 2 H acceptors: 5 LogP: 3.77 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSc1c(ccc(c1COc1cccc2c1nc(C)cc2)OC)N(C(=O)CNC(=O)/C=C/c1ccc(nc1)NC(=O)C)C
  • InChi: 1S/C32H33N5O5S/c1-20-9-12-23-7-6-8-27(31(23)35-20)42-19-24-26(41-4)14-13-25(32(24)43-5)37(3)30(40)18-34-29(39)16-11-22-10-15-28(33-17-22)36-21(2)38/h6-17H,18-19H2,1-5H3,(H,34,39)(H,33,36,38)/b16-11+
  • InChiKey: LQLXUORFZSRSRP-LFIBNONCSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Bradykinin B2 receptor 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
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Bradykinin B2 receptor   372 aa 313 aa 19.2 %
Onchocerca volvulus Bradykinin B2 receptor   372 aa 383 aa 20.9 %
Loa Loa (eye worm) neuropeptide F receptor Bradykinin B2 receptor   372 aa 355 aa 21.4 %
Brugia malayi putative neuropeptide receptor NPR1 Bradykinin B2 receptor   372 aa 312 aa 24.0 %
Loa Loa (eye worm) hypothetical protein Bradykinin B2 receptor   372 aa 311 aa 23.5 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Bradykinin B2 receptor   372 aa 326 aa 22.7 %
Echinococcus multilocularis neuropeptide receptor Bradykinin B2 receptor   372 aa 305 aa 24.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Bradykinin B2 receptor   372 aa 339 aa 23.9 %
Schistosoma mansoni peptide (allatostatin)-like receptor Bradykinin B2 receptor   372 aa 337 aa 25.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Bradykinin B2 receptor   372 aa 335 aa 22.7 %
Schistosoma japonicum Rhodopsin, putative Bradykinin B2 receptor   372 aa 323 aa 20.4 %
Onchocerca volvulus Bradykinin B2 receptor   372 aa 305 aa 24.3 %
Schistosoma mansoni adenoreceptor Bradykinin B2 receptor   372 aa 361 aa 21.1 %
Echinococcus granulosus neuropeptide receptor Bradykinin B2 receptor   372 aa 338 aa 24.0 %
Onchocerca volvulus Bradykinin B2 receptor   372 aa 323 aa 20.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.179 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0228 0.0639 0.0639
Loa Loa (eye worm) WD40 repeat protein 0.179 1 1
Schistosoma mansoni retinoblastoma binding protein 0.0228 0.0639 0.058
Echinococcus granulosus protein will die slowly 0.179 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0132 0.0063 0.0063
Toxoplasma gondii SPRY domain-containing protein 0.0122 0 0.5
Trichomonas vaginalis retinoblastoma binding protein, putative 0.0228 0.0639 0.0639
Loa Loa (eye worm) SPRY domain-containing protein 0.0132 0.0063 0.0063
Echinococcus multilocularis wd40 repeat 0.0228 0.0639 0.058
Trichomonas vaginalis conserved hypothetical protein 0.0132 0.0063 0.0063
Loa Loa (eye worm) hypothetical protein 0.0228 0.0639 0.0639
Brugia malayi Hypothetical WD-repeat protein F21H12.1 in chromosome II 0.0228 0.0639 0.058
Plasmodium falciparum SPRY domain, putative 0.0132 0.0063 0.5
Plasmodium vivax hypothetical protein, conserved 0.0132 0.0063 0.5
Schistosoma mansoni hypothetical protein 0.179 1 1
Trichomonas vaginalis WD repeat domain, putative 0.179 1 1
Echinococcus multilocularis protein will die slowly 0.179 1 1
Echinococcus granulosus wd40 repeat 0.0228 0.0639 0.058

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.059 uM Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI) ChEMBL. 10091678
EC50 (functional) = 0.059 uM Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GPI) ChEMBL. 10091678
IC50 (binding) = 5.2 nM Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI) ChEMBL. 10091678
IC50 (binding) = 5.2 nM Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI) ChEMBL. 10091678
Inhibition (functional) = 95 % % Inhibition of BK-induced (4x10E-8M) contraction of rabbit jugular vein (RJV) at 10E-5 M concentration ChEMBL. 10091678
Inhibition (functional) = 95 % % Inhibition of BK-induced (4x10E-8M) contraction of rabbit jugular vein (RJV) at 10E-5 M concentration ChEMBL. 10091678
Ki (binding) = 0.6 nM Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI) ChEMBL. 10091678
Ki (binding) = 0.6 nM Inhibition of specific binding of [3H]-BK to bradykinin B2 receptors of guinea pig ileum (GPI) ChEMBL. 10091678

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.