Detailed information for compound 1050037

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1137.4 | Formula: C50H83Br3ClN7O5
  • H donors: 3 H acceptors: 3 LogP: 11.8 Rotable bonds: 32
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[N+](CCOc1cc(OCC[N+](CC)(CC)CC)c(cc1C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2c1ccc(c2)Cl)OCC[N+](CC)(CC)CC)(CC)CC.[Br-].[Br-].[Br-]
  • InChi: 1S/C50H81ClN7O5.3BrH/c1-10-56(11-2,12-3)30-33-61-45-38-47(63-35-32-58(16-7,17-8)18-9)46(62-34-31-57(13-4,14-5)15-6)37-42(45)50(60)52-29-23-19-20-26-48(59)54-55-49-40-24-21-22-25-43(40)53-44-36-39(51)27-28-41(44)49;;;/h27-28,36-38H,10-26,29-35H2,1-9H3,(H-2,52,53,54,55,59,60);3*1H/q+1;;;/p-1
  • InChiKey: RULGRBGTDBOOBZ-UHFFFAOYSA-M  


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
Electrophorus electricus Acetylcholinesterase Starlite/ChEMBL References
Sus scrofa Muscarinic acetylcholine receptor M2 Starlite/ChEMBL References
Torpedo californica Acetylcholinesterase Starlite/ChEMBL References
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis neuroligin Acetylcholinesterase   586 aa 487 aa 23.0 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor M2   466 aa 521 aa 28.4 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor M2   466 aa 505 aa 26.7 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   586 aa 643 aa 32.2 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 449 aa 19.4 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor M2   466 aa 480 aa 19.2 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 497 aa 23.3 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M2   466 aa 477 aa 24.9 %
Onchocerca volvulus Muscarinic acetylcholine receptor M2   466 aa 472 aa 24.8 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M2   466 aa 460 aa 23.0 %
Schistosoma mansoni histamine-responsive GPCR (AAF21638) Muscarinic acetylcholine receptor M2   466 aa 541 aa 24.2 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor M2   466 aa 461 aa 25.8 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor M2   466 aa 465 aa 20.6 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 546 aa 29.3 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor M2   466 aa 419 aa 21.5 %
Onchocerca volvulus Acetylcholinesterase   586 aa 562 aa 25.1 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Echinococcus multilocularis g protein coupled receptor Muscarinic acetylcholine receptor M2   466 aa 480 aa 19.6 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor M2   466 aa 464 aa 26.1 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 592 aa 28.0 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   586 aa 552 aa 37.7 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor M2   466 aa 456 aa 20.0 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor M2   466 aa 485 aa 24.1 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M2   466 aa 521 aa 24.6 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor M2   466 aa 500 aa 34.6 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   586 aa 602 aa 24.4 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor M2   466 aa 464 aa 24.1 %
Onchocerca volvulus Acetylcholinesterase   586 aa 564 aa 29.4 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 509 aa 24.8 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   586 aa 551 aa 40.7 %
Schistosoma mansoni gliotactin Acetylcholinesterase   586 aa 474 aa 31.6 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   586 aa 648 aa 32.6 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   586 aa 535 aa 31.4 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Acetylcholinesterase   586 aa 577 aa 33.6 %
Echinococcus granulosus neuroligin Acetylcholinesterase   586 aa 493 aa 21.5 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   586 aa 588 aa 28.1 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 480 aa 24.6 %
Onchocerca volvulus Acetylcholinesterase   586 aa 612 aa 25.5 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 571 aa 25.0 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor M2   466 aa 495 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Carboxylesterase family protein 0.0287 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0048 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0287 1 1
Onchocerca volvulus 0.0048 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0048 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0287 1 1
Onchocerca volvulus 0.0048 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0048 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0287 1 1
Onchocerca volvulus 0.0048 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0048 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0287 1 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.5768 0.5768
Loa Loa (eye worm) hypothetical protein 0.0287 1 1
Loa Loa (eye worm) carboxylesterase 0.0287 1 1
Echinococcus granulosus carboxylesterase 5A 0.0287 1 1
Echinococcus granulosus acetylcholinesterase 0.0287 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0048 0 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.5511 0.5511
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0186 0.5768 0.5768
Onchocerca volvulus 0.0048 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0287 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0048 0 0.5
Onchocerca volvulus 0.0048 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0287 1 1
Echinococcus multilocularis acetylcholinesterase 0.0287 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = -8.99 Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor ChEMBL. 17944454
EC50 (binding) = 1 nM Inhibition of [3H]NMS dissociation from porcine muscarinic M2 receptor ChEMBL. 17944454
IC50 (binding) = 6.54 nM Inhibition of human Acetylcholinesterase ChEMBL. 17944454
IC50 (binding) = 90 nM Inhibition of Electrophorus electricus Acetylcholinesterase ChEMBL. 17944454
IC50 (binding) = 334 nM Inhibition of Torpedo californica Acetylcholinesterase ChEMBL. 17944454

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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