Detailed information for compound 918124

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.694 | Formula: C28H49NO3
  • H donors: 1 H acceptors: 2 LogP: 6.27 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1=CC[C@@H]2[C@]([C@H]1CC[C@@H](CC(=O)OCCCCN1CCCC1)C)(C)CCCC2(C)C
  • InChi: 1S/C28H49NO3/c1-22(20-26(31)32-19-8-7-18-29-16-5-6-17-29)10-12-24-23(21-30)11-13-25-27(2,3)14-9-15-28(24,25)4/h11,22,24-25,30H,5-10,12-21H2,1-4H3/t22-,24-,25-,28+/m0/s1
  • InChiKey: PSQOHCXMGXRDON-JCUKEYOKSA-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
Torpedo californica Acetylcholinesterase Starlite/ChEMBL References
Equus caballus Cholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis carboxylesterase 5A 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
Loa Loa (eye worm) hypothetical protein 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
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A 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 ko:K01049 acetylcholinesterase [EC3.1.1.7], putative 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
Loa Loa (eye worm) carboxylesterase 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
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis acetylcholinesterase 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
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   586 aa 588 aa 28.1 %
Echinococcus granulosus neuroligin Acetylcholinesterase   586 aa 493 aa 21.5 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 509 aa 24.8 %
Onchocerca volvulus Acetylcholinesterase   586 aa 612 aa 25.5 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   586 aa 648 aa 32.6 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 571 aa 25.0 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 592 aa 28.0 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   586 aa 643 aa 32.2 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 546 aa 29.3 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   586 aa 487 aa 23.0 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Acetylcholinesterase   586 aa 577 aa 33.6 %
Schistosoma mansoni gliotactin Acetylcholinesterase   586 aa 474 aa 31.6 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   586 aa 552 aa 37.7 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   586 aa 551 aa 40.7 %
Onchocerca volvulus Acetylcholinesterase   586 aa 564 aa 29.4 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 480 aa 24.6 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   586 aa 535 aa 31.4 %
Onchocerca volvulus Acetylcholinesterase   586 aa 562 aa 25.1 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   586 aa 602 aa 24.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus acetylcholinesterase 0.0205 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0205 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.0205 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0205 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0205 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0205 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0205 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.0205 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0205 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0205 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0205 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0205 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 30.4 % Inhibition of AChE in human SH-SY5Y cells assessed as enzyme activity at 5 uM after 1 hr by Ellman's method ChEMBL. 25017625
Activity (binding) = 67.3 % Inhibition of AChE in human SH-SY5Y cells assessed as enzyme activity at 1 uM after 1 hr by Ellman's method ChEMBL. 25017625
IC50 (binding) = 3.2 uM Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method ChEMBL. 25017625
IC50 (binding) = 10.3 uM Inhibition of horse serum BChE by spectrophotometry based Ellman's method ChEMBL. 25017625
Ki (binding) = 4.6 uM Mixed type inhibition of Torpedo californica AChE by Lineweaver-Burk plot ChEMBL. 25017625

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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