Detailed information for compound 111260

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.428 | Formula: C20H23N5O3
  • H donors: 2 H acceptors: 4 LogP: 0.01 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1ccc2c(c1)n(C(=O)CN1CCN(CC1)C)c1ncccc1[nH]c2=O
  • InChi: 1S/C20H23N5O3/c1-23-7-9-24(10-8-23)12-18(27)25-17-11-14(13-26)4-5-15(17)20(28)22-16-3-2-6-21-19(16)25/h2-6,11,26H,7-10,12-13H2,1H3,(H,22,28)
  • InChiKey: YDADGOUJBVERAR-UHFFFAOYSA-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
Rattus norvegicus Muscarinic acetylcholine receptor M3 Starlite/ChEMBL References
Rattus norvegicus Muscarinic acetylcholine receptor M1 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
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M3   589 aa 507 aa 33.7 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M3   589 aa 506 aa 27.5 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor M3   589 aa 501 aa 24.8 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus laminin 0.0123 0.059 0.0777
Toxoplasma gondii kringle domain-containing protein 0.0295 0.4363 1
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0123 0.059 0.0327
Trypanosoma cruzi hypothetical protein, conserved 0.0295 0.4363 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.059 0.0327
Echinococcus multilocularis tissue type plasminogen activator 0.0295 0.4363 1
Echinococcus multilocularis laminin 0.0123 0.059 0.0777
Loa Loa (eye worm) hypothetical protein 0.0521 0.9301 0.9281
Onchocerca volvulus 0.0295 0.4363 0.4206
Schistosoma mansoni egf-like domain protein 0.0123 0.059 0.0327
Echinococcus granulosus tissue type plasminogen activator 0.0295 0.4363 1
Onchocerca volvulus Arrow homolog 0.0123 0.059 0.0327
Plasmodium falciparum cysteine repeat modular protein 1 0.0295 0.4363 0.5
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0123 0.059 0.0327
Echinococcus granulosus Tolloid protein 1 0.0123 0.059 0.0777
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0553 1 1
Loa Loa (eye worm) hypothetical protein 0.0521 0.9301 0.9281
Onchocerca volvulus 0.0445 0.763 0.7563
Loa Loa (eye worm) hypothetical protein 0.0553 1 1
Loa Loa (eye worm) hypothetical protein 0.0295 0.4363 0.4206
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0295 0.4363 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0295 0.4363 0.4206
Mycobacterium ulcerans hypothetical protein 0.0108 0.0272 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.059 0.0327
Schistosoma mansoni hypothetical protein 0.0295 0.4363 0.4206
Onchocerca volvulus 0.0553 1 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.059 0.0327
Brugia malayi Kringle domain containing protein 0.0295 0.4363 0.4206
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0123 0.059 0.0327
Brugia malayi Protein kinase domain containing protein 0.0295 0.4363 0.4206
Echinococcus multilocularis fibrillin 1 0.0123 0.059 0.0777
Brugia malayi Fibulin-1 precursor 0.0123 0.059 0.0327
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0553 1 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0123 0.059 0.0327
Loa Loa (eye worm) hypothetical protein 0.0123 0.059 0.0327
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0096 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.059 0.0327
Leishmania major hypothetical protein, conserved 0.0295 0.4363 0.5
Loa Loa (eye worm) hypothetical protein 0.0553 1 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0123 0.059 0.0327
Brugia malayi Calcium binding EGF domain containing protein 0.0123 0.059 0.0327
Echinococcus multilocularis Tolloid protein 1 0.0123 0.059 0.0777

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) uM Inhibition of binding of [3H]-N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells ChEMBL. 2066986
Ki (binding) uM Compound was tested for the inhibition of binding of [3H]-N-Methyl-scopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane; ND denotes not determined ChEMBL. 2066986
Ki (binding) 0 uM Compound was tested for the inhibition of binding of [3H]-N-Methyl-scopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane; ND denotes not determined ChEMBL. 2066986
Ki (binding) 0 uM Inhibition of binding of [3H]-N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells ChEMBL. 2066986
Ki (binding) = 4.4 uM Inhibition of binding of [3H]-N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells. ChEMBL. 2066986
Ki (binding) = 4.4 uM Inhibition of binding of [3H]-N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells. ChEMBL. 2066986
Ki (binding) = 4.4 uM Inhibition of binding of [3H]-N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells. ChEMBL. 2066986
Ki (binding) = 4.4 uM Inhibition of binding of [3H]-N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells. ChEMBL. 2066986

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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