Detailed information for compound 188506

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 742.048 | Formula: C44H67N7O3
  • H donors: 3 H acceptors: 3 LogP: 7.1 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1CNCCCCCCN(CCCCCCCCN(CCCCCCNCC(=O)n1c2ncccc2[nH]c(=O)c2c1cccc2)C)C
  • InChi: 1S/C44H67N7O3/c1-49(33-20-10-6-16-28-45-35-37-23-12-15-27-41(37)54-3)31-18-8-4-5-9-19-32-50(2)34-21-11-7-17-29-46-36-42(52)51-40-26-14-13-24-38(40)44(53)48-39-25-22-30-47-43(39)51/h12-15,22-27,30,45-46H,4-11,16-21,28-29,31-36H2,1-3H3,(H,48,53)
  • InChiKey: NEXSUYYCMZKEBX-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Muscarinic acetylcholine receptor M1 Starlite/ChEMBL References
Cavia porcellus Muscarinic acetylcholine receptor M3 Starlite/ChEMBL References
Rattus norvegicus Muscarinic acetylcholine receptor M3 Starlite/ChEMBL References
Homo sapiens cholinergic receptor, muscarinic 2 Starlite/ChEMBL References
Rattus norvegicus Muscarinic acetylcholine receptor M2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor M2   466 aa 461 aa 26.0 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M2   466 aa 510 aa 29.8 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor M2   466 aa 462 aa 19.9 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %
Onchocerca volvulus Muscarinic acetylcholine receptor M2   466 aa 472 aa 24.6 %
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 japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor M2   466 aa 412 aa 22.6 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 459 aa 20.0 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor M2   466 aa 462 aa 26.8 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 459 aa 21.1 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor M2   466 aa 480 aa 18.5 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 463 aa 24.2 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor M2   466 aa 497 aa 24.7 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M2   466 aa 493 aa 34.7 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor M2   466 aa 505 aa 26.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) TKL/MLK/LZK protein kinase 0.1951 0.9673 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1951 0.9673 0.5
Loa Loa (eye worm) hypothetical protein 0.1951 0.9673 1
Brugia malayi Protein kinase domain containing protein 0.1951 0.9673 0.5
Loa Loa (eye worm) hypothetical protein 0.1951 0.9673 1
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1951 0.9673 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 6.24 Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum derived by plotting log(DR - 1) vs log[antagonist] ChEMBL. 7932564
Kd (functional) = 8.51 Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist] ChEMBL. 7932564
Ki (binding) = -8.77 Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]-NMS ChEMBL. 7932564
Ki (binding) = -7.55 Tested for affinity constant against M1 muscarinic receptor in rat cortex using [3H]-pirenzepine ChEMBL. 7932564
Ki (binding) = -6.1 Tested for affinity constant against M3 muscarinic receptor in rat submaxillary gland using [3H]-NMS ChEMBL. 7932564
Log Ki (binding) = 6.1 Tested for affinity constant against M3 muscarinic receptor in rat submaxillary gland using [3H]-NMS ChEMBL. 7932564
Log Ki (binding) = 7.24 Tested for affinity constant against M4 muscarinic receptor in NG 108-15 cell homogenates using [3H]-NMS ChEMBL. 7932564
Log Ki (binding) = 7.55 Tested for affinity constant against M1 muscarinic receptor in rat cortex using [3H]-pirenzepine ChEMBL. 7932564
Log Ki (binding) = 8.77 Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]-NMS ChEMBL. 7932564
pA2 (functional) = 6.24 Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum derived by plotting log(DR - 1) vs log[antagonist] ChEMBL. 7932564
pA2 (functional) = 8.51 Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium derived by plotting log(DR - 1) vs log[antagonist] ChEMBL. 7932564
Ratio (binding) = 190 Selectivity ratio is the antilog of the difference between the pA2 values at guinea pig left atrium and ileum muscarinic receptors ChEMBL. 7932564

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.