Detailed information for compound 458462

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.61 | Formula: C28H36N4O4
  • H donors: 0 H acceptors: 3 LogP: 4.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1cccc2c1C[C@H]1C[C@H](CN([C@@H]1C2)C)C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])C
  • InChi: 1S/C28H36N4O4/c1-19(2)36-27-6-4-5-20-17-26-21(16-25(20)27)15-22(18-29(26)3)28(33)31-13-11-30(12-14-31)23-7-9-24(10-8-23)32(34)35/h4-10,19,21-22,26H,11-18H2,1-3H3/t21-,22-,26-/m1/s1
  • InChiKey: VPLGARHHMTZLFB-XLGIIRLISA-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
Rattus norvegicus Somatostatin receptor 1 Starlite/ChEMBL References
Rattus norvegicus Somatostatin receptor 2 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
Brugia malayi GnHR receptor homolog Somatostatin receptor 2   369 aa 349 aa 22.4 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Somatostatin receptor 1   391 aa 388 aa 20.9 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 303 aa 23.4 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Somatostatin receptor 2   369 aa 411 aa 19.0 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 323 aa 23.2 %
Schistosoma japonicum Rhodopsin, putative Somatostatin receptor 2   369 aa 347 aa 25.1 %
Schistosoma mansoni neuropeptide F-like receptor Somatostatin receptor 2   369 aa 384 aa 22.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Somatostatin receptor 1   391 aa 343 aa 26.2 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 350 aa 24.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Somatostatin receptor 2   369 aa 323 aa 22.3 %
Brugia malayi ORL1-like opioid receptor Somatostatin receptor 2   369 aa 340 aa 23.5 %
Onchocerca volvulus Phospholipase d-related homolog Somatostatin receptor 1   391 aa 334 aa 21.3 %
Onchocerca volvulus Programmed cell death protein 5 homolog Somatostatin receptor 2   369 aa 302 aa 22.2 %
Echinococcus granulosus thyrotropin releasing hormone receptor Somatostatin receptor 2   369 aa 349 aa 24.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Somatostatin receptor 2   369 aa 349 aa 24.9 %
Loa Loa (eye worm) neuropeptide F receptor Somatostatin receptor 2   369 aa 305 aa 24.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Somatostatin receptor 2   369 aa 375 aa 25.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Somatostatin receptor 2   369 aa 300 aa 28.7 %
Echinococcus multilocularis neuropeptide receptor Somatostatin receptor 2   369 aa 318 aa 28.3 %
Echinococcus multilocularis allatostatin A receptor Somatostatin receptor 2   369 aa 336 aa 31.2 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 299 aa 26.1 %
Brugia malayi putative neuropeptide receptor NPR1 Somatostatin receptor 2   369 aa 313 aa 24.3 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 402 aa 24.1 %
Loa Loa (eye worm) hypothetical protein Somatostatin receptor 2   369 aa 315 aa 23.8 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 331 aa 23.3 %
Schistosoma mansoni peptide (allatostatin)-like receptor Somatostatin receptor 2   369 aa 327 aa 29.4 %
Echinococcus granulosus allatostatin A receptor Somatostatin receptor 2   369 aa 336 aa 31.2 %
Echinococcus granulosus 7tm_1 domain containing protein Somatostatin receptor 2   369 aa 310 aa 20.0 %
Schistosoma mansoni adenoreceptor Somatostatin receptor 2   369 aa 299 aa 25.1 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Somatostatin receptor 2   369 aa 350 aa 21.4 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 369 aa 23.8 %
Echinococcus granulosus neuropeptide receptor Somatostatin receptor 2   369 aa 356 aa 27.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis transient receptor potential cation channel 0.0015 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.5 0.5
Schistosoma mansoni transient receptor potential channel 0.0015 0.5 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0015 0.5 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0015 0.5 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0015 0.5 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0015 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 5.24 Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane ChEMBL. 17507221
Kd (binding) = 9.09 Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane ChEMBL. 17507221
pKd (binding) = 5.24 Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane ChEMBL. 17507221
pKd (binding) = 9.09 Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane ChEMBL. 17507221

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.