Detailed information for compound 2136356

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.28 | Formula: C33H42O4S
  • H donors: 3 H acceptors: 4 LogP: 10.3 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: C/C(=C\CC/C(=C/Cc1cc(O)cc(c1O)Sc1ccccc1C(=O)O)/C)/CC/C=C(/CCC=C(C)C)\C
  • InChi: InChI=1S/C33H42O4S/c1-23(2)11-8-12-24(3)13-9-14-25(4)15-10-16-26(5)19-20-27-21-28(34)22-31(32(27)35)38-30-18-7-6-17-29(30)33(36)37/h6-7,11,13,15,17-19,21-22,34-35H,8-10,12,14,16,20H2,1-5H3,(H,36,37)/b24-13+,25-15+,26-19+
  • InChiKey: UQMZRNVNHHEEKU-HEKOIHICSA-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
Electrophorus electricus Acetylcholinesterase References
Equus caballus Cholinesterase 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_126875 All targets in OG5_126875
Echinococcus granulosus carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis carboxylesterase 5A 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 multilocularis acetylcholinesterase 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
Loa Loa (eye worm) carboxylesterase 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 granulosus 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
Brugia malayi Carboxylesterase family 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 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
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   633 aa 576 aa 28.8 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 576 aa 23.4 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 538 aa 31.4 %
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 620 aa 28.4 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Cholinesterase   574 aa 577 aa 36.9 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %
Echinococcus granulosus neuroligin Cholinesterase   574 aa 492 aa 24.4 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.0164 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.0164 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0164 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0164 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0164 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.77 uM Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins followed by substrate addition by Ellman's method LITERATURE. 27376495
IC50 (binding) = 19.7 uM Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 15 mins followed by substrate addition by Ellman's method LITERATURE. 27376495
Imax (binding) = 60.5 % Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate at 50 uM incubated for 15 mins followed by substrate addition by Ellman's method LITERATURE. 27376495
Inhibition (binding) Competitive inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate at 0 LITERATURE. 27376495
Inhibition (binding) Mixed-type inhibition of Electrophorus electricus AChE at >10 uM using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis LITERATURE. 27376495
Ki (binding) = 0.00059 nM Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Dixon plot analysis LITERATURE. 27376495
Km (binding) = 0.211 uM Competitive inhibition of Electrophorus electricus AChE assessed as Km for substrate at 0 LITERATURE. 27376495
Km (binding) = 0.239 uM Competitive inhibition of Electrophorus electricus AChE assessed as Km for substrate at 0 LITERATURE. 27376495
Km (binding) = 0.245 uM Competitive inhibition of Electrophorus electricus AChE assessed as Km for substrate at 0 LITERATURE. 27376495
Km (binding) = 0.299 uM Competitive inhibition of Electrophorus electricus AChE assessed as Km for substrate at 0 LITERATURE. 27376495
Km (binding) = 0.309 uM Competitive inhibition of Electrophorus electricus AChE assessed as Km for substrate at 1 uM using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis (Rvb = 0 LITERATURE. 27376495
Km (binding) = 0.343 uM Competitive inhibition of Electrophorus electricus AChE assessed as Km for substrate at 10 uM using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis (Rvb = 0 LITERATURE. 27376495
Km (binding) = 0.357 uM Competitive inhibition of Electrophorus electricus AChE assessed as Km for substrate at 5 uM using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis (Rvb = 0 LITERATURE. 27376495
Vmax (binding) = 0.129 deltaOD/min Competitive inhibition of Electrophorus electricus AChE assessed as Vmax for substrate at 10 uM using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis (Rvb = 0 LITERATURE. 27376495
Vmax (binding) = 0.181 deltaOD/min Competitive inhibition of Electrophorus electricus AChE assessed as Vmax for substrate at 1 uM using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis (Rvb = 0 LITERATURE. 27376495
Vmax (binding) = 0.187 deltaOD/min Competitive inhibition of Electrophorus electricus AChE assessed as Vmax for substrate at 0 LITERATURE. 27376495
Vmax (binding) = 0.188 deltaOD/min Competitive inhibition of Electrophorus electricus AChE assessed as Vmax for substrate at 5 uM using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis (Rvb = 0 LITERATURE. 27376495
Vmax (binding) = 0.19 deltaOD/min Competitive inhibition of Electrophorus electricus AChE assessed as Vmax for substrate at 0 LITERATURE. 27376495
Vmax (binding) = 0.198 deltaOD/min Competitive inhibition of Electrophorus electricus AChE assessed as Vmax for substrate at 0 LITERATURE. 27376495
Vmax (binding) = 0.205 deltaOD/min Competitive inhibition of Electrophorus electricus AChE assessed as Vmax for substrate at 0 LITERATURE. 27376495

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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