Detailed information for compound 461513

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.554 | Formula: C27H32N2O4
  • H donors: 2 H acceptors: 2 LogP: 4.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(c1ccccc1)(C1CCCC1)O)N[C@@H]1[C@@H]2[C@H]1CN(C2)CCc1ccc2c(c1)OCO2
  • InChi: 1S/C27H32N2O4/c30-26(27(31,20-8-4-5-9-20)19-6-2-1-3-7-19)28-25-21-15-29(16-22(21)25)13-12-18-10-11-23-24(14-18)33-17-32-23/h1-3,6-7,10-11,14,20-22,25,31H,4-5,8-9,12-13,15-17H2,(H,28,30)/t21-,22+,25+,27?
  • InChiKey: CWHYVJWMHYDVMM-YFLLQMEXSA-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 M3 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 muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M2   466 aa 510 aa 29.8 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M2   466 aa 493 aa 34.7 %
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 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor M2   466 aa 497 aa 24.7 %
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 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor M2   466 aa 505 aa 26.9 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 463 aa 24.2 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 459 aa 21.1 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor M2   466 aa 461 aa 26.0 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor M2   466 aa 461 aa 23.9 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 459 aa 20.0 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor M2   466 aa 462 aa 19.9 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor M2   466 aa 412 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0506 0.254 1
Trypanosoma cruzi hypothetical protein, conserved 0.0058 0.0091 0.5
Brugia malayi hypothetical protein 0.0329 0.1574 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0044 0.0013 0.0043
Echinococcus granulosus geminin 0.0131 0.0491 1
Echinococcus granulosus GA binding protein alpha chain 0.0054 0.0069 0.1156
Brugia malayi Ets-domain containing protein 0.0054 0.0069 0.0354
Schistosoma mansoni ets-related 0.0163 0.0668 0.1779
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0728 0.3755 0.5
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.187 1 1
Brugia malayi Ets-domain containing protein 0.0054 0.0069 0.0354
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.187 1 1
Schistosoma mansoni gabp alpha 0.0054 0.0069 0.0182
Echinococcus multilocularis tissue type plasminogen activator 0.0058 0.0091 0.0297
Brugia malayi Fli-1 protein 0.0163 0.0668 0.4193
Schistosoma mansoni hypothetical protein 0.0131 0.0491 0.1309
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0058 0.0091 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0026 0.0102
Loa Loa (eye worm) hypothetical protein 0.0506 0.254 1
Loa Loa (eye worm) fli-1 protein 0.0163 0.0668 0.2629
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1142 0.602 0.5
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0054 0.0069 0.027
Echinococcus multilocularis GA binding protein alpha chain 0.0054 0.0069 0.0223
Schistosoma mansoni hypothetical protein 0.0058 0.0091 0.0243
Leishmania major hypothetical protein, conserved 0.0058 0.0091 0.5
Schistosoma mansoni jumonji domain containing protein 0.0044 0.0013 0.0035
Onchocerca volvulus 0.0329 0.1574 1
Schistosoma mansoni 3-dehydroquinate synthase 0.0728 0.3755 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0044 0.0013 0.0052
Plasmodium falciparum cysteine repeat modular protein 1 0.0058 0.0091 0.5
Echinococcus granulosus tissue type plasminogen activator 0.0058 0.0091 0.1633
Loa Loa (eye worm) hypothetical protein 0.0329 0.1574 0.6198
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1142 0.602 0.3627
Echinococcus multilocularis geminin 0.0131 0.0491 0.1601
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0603 0.307 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0091 0.0359
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0044 0.0013 0.0043
Brugia malayi Kringle domain containing protein 0.0058 0.0091 0.05
Schistosoma mansoni hypothetical protein 0.0131 0.0491 0.1309
Schistosoma mansoni jumonji/arid domain-containing protein 0.0044 0.0013 0.0035
Loa Loa (eye worm) TK/ROR protein kinase 0.0058 0.0091 0.0359
Schistosoma mansoni jumonji/arid domain-containing protein 0.0044 0.0013 0.0035
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1142 0.602 0.3627
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0728 0.3755 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1142 0.602 0.5
Brugia malayi Protein kinase domain containing protein 0.0058 0.0091 0.05
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.187 1 1
Loa Loa (eye worm) hypothetical protein 0.0329 0.1574 0.6198

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 20 nM Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland ChEMBL. 17629699
Ki (binding) = 20 nM Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland ChEMBL. 17629699
Ki (binding) = 277 nM Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart ChEMBL. 17629699
Ki (binding) = 277 nM Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart ChEMBL. 17629699
Ratio Ki (binding) = 14 Selectivity for rat muscarinic M3 receptor over rat muscarinic M2 receptor ChEMBL. 17629699

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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