Detailed information for compound 54288

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.374 | Formula: C23H26BrN3O4
  • H donors: 5 H acceptors: 5 LogP: 3.07 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: BrCC(=O)Nc1ccc(cc1)CC(NCC(c1ccc(c2c1ccc(n2)O)O)O)(C)C
  • InChi: 1S/C23H26BrN3O4/c1-23(2,11-14-3-5-15(6-4-14)26-21(31)12-24)25-13-19(29)16-7-9-18(28)22-17(16)8-10-20(30)27-22/h3-10,19,25,28-29H,11-13H2,1-2H3,(H,26,31)(H,27,30)
  • InChiKey: ZJQPQOQSOANKBA-UHFFFAOYSA-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 Adrenergic receptor beta 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
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adrenergic receptor beta   400 aa 328 aa 34.8 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adrenergic receptor beta   400 aa 343 aa 34.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor beta   400 aa 385 aa 33.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adrenergic receptor beta   400 aa 324 aa 22.2 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adrenergic receptor beta   400 aa 334 aa 24.6 %
Onchocerca volvulus Adrenergic receptor beta   400 aa 336 aa 20.5 %
Echinococcus multilocularis orexin receptor type 2 Adrenergic receptor beta   400 aa 321 aa 22.7 %
Echinococcus granulosus orexin receptor type 2 Adrenergic receptor beta   400 aa 321 aa 22.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adrenergic receptor beta   400 aa 338 aa 24.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis acetylcholinesterase 0.3163 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0534 0 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0534 0 0.5
Onchocerca volvulus 0.0534 0 0.5
Onchocerca volvulus 0.0534 0 0.5
Onchocerca volvulus 0.0534 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3163 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.3163 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0534 0 0.5
Loa Loa (eye worm) carboxylesterase 0.3163 1 1
Echinococcus multilocularis carboxylesterase 5A 0.3163 1 1
Brugia malayi Carboxylesterase family protein 0.3163 1 1
Loa Loa (eye worm) hypothetical protein 0.3163 1 1
Echinococcus granulosus acetylcholinesterase 0.3163 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0534 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.3163 1 1
Onchocerca volvulus 0.0534 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.3163 1 1
Echinococcus granulosus carboxylesterase 5A 0.3163 1 1
Echinococcus granulosus acetylcholinesterase 0.3163 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0534 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0534 0 0.5
Onchocerca volvulus 0.0534 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 8.5 nM The compound was evaluated for its ability to stimulate adenylate cyclase activity ChEMBL. 2887658
IA (functional) = 1.2 The compound was evaluated for the intrinsic activity compared to (-)-isoproterenol. ChEMBL. 2887658
IC50 (binding) = 5.3 nM The compound was evaluated for the inhibition of [125I]-cyanopindolol binding to beta adrenergic receptor in rat reticulocyte membrane. ChEMBL. 2887658
IC50 (binding) = 5.3 nM The compound was evaluated for the inhibition of [125I]-cyanopindolol binding to beta adrenergic receptor in rat reticulocyte membrane. ChEMBL. 2887658

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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