Detailed information for compound 1644067

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 808.968 | Formula: C43H56N10O6
  • H donors: 7 H acceptors: 6 LogP: 1.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=NCCC[C@@H]1NC(=O)[C@@H]2CC3C(N2C(=O)[C@H]2Cc4ccccc4CN2C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCNC1=O)Cc1cc2c([nH]1)cccc2)CCCC3)N
  • InChi: 1S/C43H56N10O6/c1-25-41(58)52-24-29-13-3-2-10-26(29)21-36(52)42(59)53-34-16-7-5-12-28(34)22-35(53)40(57)51-32(15-8-19-47-43(44)45)38(55)46-18-9-17-37(54)50-33(39(56)48-25)23-30-20-27-11-4-6-14-31(27)49-30/h2-4,6,10-11,13-14,20,25,28,32-36,49H,5,7-9,12,15-19,21-24H2,1H3,(H,46,55)(H,48,56)(H,50,54)(H,51,57)(H4,44,45,47)/t25-,28?,32-,33-,34?,35-,36+/m0/s1
  • InChiKey: NQUPLELIUICDKF-VRSQJKFFSA-N  


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
Oryctolagus cuniculus 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
Echinococcus granulosus allatostatin A receptor Bradykinin B2 receptor   367 aa 322 aa 25.8 %
Echinococcus multilocularis neuropeptide receptor Bradykinin B2 receptor   367 aa 339 aa 23.3 %
Echinococcus granulosus rhodopsin orphan GPCR Bradykinin B2 receptor   367 aa 319 aa 19.4 %
Schistosoma mansoni peptide (allatostatin)-like receptor Bradykinin B2 receptor   367 aa 372 aa 25.0 %
Echinococcus multilocularis allatostatin A receptor Bradykinin B2 receptor   367 aa 294 aa 27.6 %
Onchocerca volvulus Bradykinin B2 receptor   367 aa 313 aa 21.4 %
Loa Loa (eye worm) neuropeptide F receptor Bradykinin B2 receptor   367 aa 355 aa 23.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Bradykinin B2 receptor   367 aa 348 aa 24.1 %
Onchocerca volvulus Bradykinin B2 receptor   367 aa 313 aa 19.5 %
Schistosoma mansoni opsin-like receptor Bradykinin B2 receptor   367 aa 340 aa 22.4 %
Onchocerca volvulus Bradykinin B2 receptor   367 aa 304 aa 21.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Bradykinin B2 receptor   367 aa 325 aa 25.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Bradykinin B2 receptor   367 aa 294 aa 24.5 %
Echinococcus multilocularis rhodopsin orphan GPCR Bradykinin B2 receptor   367 aa 319 aa 19.7 %
Echinococcus granulosus neuropeptide receptor Bradykinin B2 receptor   367 aa 339 aa 23.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0182 0.5523 0.5
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0257 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0243 0.9145 0.809
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0104 0.0855 1
Onchocerca volvulus Peroxidase homolog 0.0182 0.5523 0.5
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0257 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0257 1 1
Onchocerca volvulus Peroxidase homolog 0.0182 0.5523 0.5
Onchocerca volvulus 0.0182 0.5523 0.5
Onchocerca volvulus Dual oxidase homolog 0.0182 0.5523 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.0243 0.9145 0.809
Onchocerca volvulus Chorion peroxidase homolog 0.0182 0.5523 0.5
Onchocerca volvulus Peroxidasin homolog 0.0182 0.5523 0.5
Loa Loa (eye worm) hypothetical protein 0.0257 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0257 1 1
Onchocerca volvulus Peroxidasin homolog 0.0182 0.5523 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.0257 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0257 1 1
Onchocerca volvulus 0.0182 0.5523 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.0257 1 1

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 6.31 In vitro antagonistic activity against kinin-induced rabbit jugular vein contraction. ChEMBL. 8642569

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

No literature references available for this target.

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