Detailed information for compound 202330

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 604.756 | Formula: C34H40N2O6S
  • H donors: 0 H acceptors: 3 LogP: 4.78 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C1(OCCO1)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1C
  • InChi: 1S/C34H40N2O6S/c1-25-5-3-4-6-32(25)33(37)36-21-17-28(18-22-36)35-19-15-27(16-20-35)34(41-23-24-42-34)26-7-11-30(12-8-26)43(38,39)31-13-9-29(40-2)10-14-31/h3-14,27-28H,15-24H2,1-2H3
  • InChiKey: BQSUSBHVSCBKEG-UHFFFAOYSA-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
Rattus norvegicus Muscarinic acetylcholine receptor M2 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 Muscarinic acetylcholine receptor M2   466 aa 472 aa 24.6 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor M2   466 aa 461 aa 26.0 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor M2   466 aa 480 aa 18.5 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor M2   466 aa 462 aa 26.8 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor M2   466 aa 412 aa 22.6 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 459 aa 21.1 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 463 aa 24.2 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M2   466 aa 493 aa 34.7 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor M2   466 aa 497 aa 24.7 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 484 aa 24.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor M2   466 aa 461 aa 23.9 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor M2   466 aa 462 aa 19.9 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor M2   466 aa 505 aa 26.9 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 459 aa 20.0 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M2   466 aa 510 aa 29.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0614 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0614 0.5 0.5
Echinococcus multilocularis hormone sensitive lipase 0.0614 0.5 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0614 0.5 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0614 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.54 nM Binding affinity towards Muscarinic acetylcholine receptor M2 ChEMBL. 12419388
Ki (binding) = 0.54 nM Binding affinity towards Muscarinic acetylcholine receptor M2 ChEMBL. 12419388
Ratio (binding) = 33 Ratio of binding affinity for muscarinic M3 receptor to muscarinic M2 receptor ChEMBL. 12419388
Ratio (binding) = 158 Ratio of binding affinity of muscarinic M1 receptor to muscarinic M2 receptor ChEMBL. 12419388
Remaining (ADMET) = 57 % Percent parent compound remaining after 20 min incubation with human liver microsomes ChEMBL. 12419388

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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