Detailed information for compound 997219

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.483 | Formula: C23H21NO3S
  • H donors: 1 H acceptors: 1 LogP: 4.67 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OC)C1CC(=Nc2c(S1)cccc2)c1cccc(c1)O
  • InChi: 1S/C23H21NO3S/c1-26-20-11-10-16(13-21(20)27-2)23-14-19(15-6-5-7-17(25)12-15)24-18-8-3-4-9-22(18)28-23/h3-13,23,25H,14H2,1-2H3
  • InChiKey: MSILPFKEHTXPTA-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
Homo sapiens butyrylcholinesterase 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
Echinococcus granulosus 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
Echinococcus multilocularis acetylcholinesterase 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 multilocularis carboxylesterase 5A 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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
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) 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 granulosus carboxylesterase 5A 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
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0095 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Echinococcus granulosus carboxylesterase 5A 0.0082 0.0219 0.0219
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0095 0.0316 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0095 0.0316 0.0978
Echinococcus multilocularis acetylcholinesterase 0.0082 0.0219 0.0219
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0095 0.0316 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0095 0.0316 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0095 0.0316 0.0316
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0095 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 0.0219 0.6919
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0047 0.1478
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.0219 0.6919
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.1357 1 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0095 0.0316 1
Loa Loa (eye worm) carboxylesterase 0.0082 0.0219 0.6919
Toxoplasma gondii target of rapamycin (TOR), putative 0.0095 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0095 0.0316 1
Leishmania major hypothetical protein, conserved 0.0493 0.3371 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0095 0.0316 0.0316
Echinococcus granulosus acetylcholinesterase 0.0082 0.0219 0.0219
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0219 0.6919
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0095 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0095 0.0316 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0095 0.0316 1
Brugia malayi Carboxylesterase family protein 0.0082 0.0219 0.6919
Trypanosoma cruzi target of rapamycin kinase 3 0.0095 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0095 0.0316 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0095 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.0047 0.1478
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0095 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Echinococcus multilocularis carboxylesterase 5A 0.0082 0.0219 0.0219
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Giardia lamblia GTOR 0.0095 0.0316 0.5
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0095 0.0316 0.0316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0059 0.0047 0.1478
Trypanosoma cruzi hypothetical protein, conserved 0.0475 0.3232 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Brugia malayi Carboxylesterase family protein 0.0082 0.0219 0.6919
Echinococcus granulosus acetylcholinesterase 0.0082 0.0219 0.0219
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0219 0.6919
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0095 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0059 0.0047 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0095 0.0316 0.0978
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Echinococcus multilocularis acetylcholinesterase 0.0082 0.0219 0.0219
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0095 0.0316 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0095 0.0316 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0095 0.0316 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of Electrophorus electricus (electric eel) acetylcholinesterase (AChE) using acetylthiocholine iodide as substrate preincubated for 15 min ChEMBL. No reference
IC50 (binding) = 19.7 uM Inhibition of BchE ChEMBL. 18650096
IC50 (binding) = 19.7 uM Inhibition of BChE (unknown origin) using butyrylthiocholine chloride as substrate preincubated for 15 min ChEMBL. No reference

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.