Detailed information for compound 328142

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.644 | Formula: C25H28N4O5S2
  • H donors: 5 H acceptors: 5 LogP: 2.36 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H](c1cccc(c1)NS(=O)(=O)c1ccccc1N)CNCCc1c[nH]c2c1cccc2S(=O)(=O)C
  • InChi: 1S/C25H28N4O5S2/c1-35(31,32)24-11-5-8-20-18(15-28-25(20)24)12-13-27-16-22(30)17-6-4-7-19(14-17)29-36(33,34)23-10-3-2-9-21(23)26/h2-11,14-15,22,27-30H,12-13,16,26H2,1H3/t22-/m0/s1
  • InChiKey: AZCIFZCMLRPRAC-QFIPXVFZSA-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
Homo sapiens adrenoceptor beta 3 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis nmda type glutamate receptor 0.0217 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0134 0.2713 0.2713
Schistosoma mansoni glutamate receptor NMDA 0.014 0.3278 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 7 % Agonistic activity at human Beta-1 adrenergic receptor at 1000 nM concentration ChEMBL. 15546708
Activity (functional) = 7 % Agonistic activity at human Beta-1 adrenergic receptor at 1000 nM concentration ChEMBL. 15546708
Activity (functional) = 9 % Agonistic activity at human Beta-2 adrenergic receptor at 1000 nM concentration ChEMBL. 15546708
Activity (functional) = 9 % Agonistic activity at human Beta-2 adrenergic receptor at 1000 nM concentration ChEMBL. 15546708
EC50 (functional) = 3 nM Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor ChEMBL. 15546708
EC50 (functional) = 3 nM Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor ChEMBL. 15546708
IA (functional) = 80 % Intrinsic activity expressed as percentage of maximal stimulation with isoproterenol of Beta-3 adrenergic receptor ChEMBL. 15546708
IA (functional) = 80 % Intrinsic activity expressed as percentage of maximal stimulation with isoproterenol of Beta-3 adrenergic receptor ChEMBL. 15546708

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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