Detailed information for compound 44830

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 587.646 | Formula: C30H29N5O6S
  • H donors: 4 H acceptors: 7 LogP: 3.08 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H](c1cccnc1)CNCCc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)c1noc(n1)COc1ccccc1O
  • InChi: 1S/C30H29N5O6S/c36-26-5-1-2-6-28(26)40-20-29-33-30(34-41-29)22-9-13-25(14-10-22)42(38,39)35-24-11-7-21(8-12-24)15-17-32-19-27(37)23-4-3-16-31-18-23/h1-14,16,18,27,32,35-37H,15,17,19-20H2/t27-/m0/s1
  • InChiKey: PYCIBYBKAOWFLX-MHZLTWQESA-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
Homo sapiens adrenoceptor beta 2, surface Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 1 Starlite/ChEMBL References
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 voltage dependent calcium channel subunit 0.1073 1 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0468 0.2773 1
Schistosoma mansoni serine-rich repeat protein 0.0252 0.0192 0.0693
Schistosoma mansoni hypothetical protein 0.0252 0.0192 0.0693

Activities

Activity type Activity value Assay description Source Reference
Activation (functional) = 71 % Adenylyl cyclase activation given as % of the maximal stimulation with isoproterenol in CHO cells expressing recombinant human beta-3 adrenergic receptor ChEMBL. 10888325
Activation (functional) = 71 % Adenylyl cyclase activation given as % of the maximal stimulation with isoproterenol in CHO cells expressing recombinant human beta-3 adrenergic receptor ChEMBL. 10888325
EC50 (functional) = 6 nM Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor ChEMBL. 10888325
EC50 (functional) = 6 nM Stimulation of cAMP levels in CHO cells expressing the recombinant human beta-3 adrenergic receptor ChEMBL. 10888325
IC50 (binding) = 2500 nM Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]-iodocyanopindolol ChEMBL. 10888325
IC50 (binding) = 2500 nM Binding affinity to recombinant human beta-2 adrenergic receptor prepared from CHO cells in the presence of [125I]-iodocyanopindolol ChEMBL. 10888325
IC50 (binding) = 8000 nM Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]-iodocyanopindolol ChEMBL. 10888325
IC50 (binding) = 8000 nM Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]-iodocyanopindolol ChEMBL. 10888325

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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