Detailed information for compound 432626

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.507 | Formula: C27H27NO5
  • H donors: 0 H acceptors: 1 LogP: 4.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CN(Cc1ccc(cc1)c1cc2cc(OC)c(cc2oc1=O)OC)C
  • InChi: 1S/C27H27NO5/c1-28(17-19-6-5-7-22(12-19)30-2)16-18-8-10-20(11-9-18)23-13-21-14-25(31-3)26(32-4)15-24(21)33-27(23)29/h5-15H,16-17H2,1-4H3
  • InChiKey: UIALHYCUMNMDDP-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
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
Echinococcus granulosus carboxylesterase 5A 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
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
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative 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 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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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 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
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 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 acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
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
Loa Loa (eye worm) carboxylesterase 0.0164 0.2835 0.2835
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0508 1 1
Echinococcus granulosus roundabout 2 0.0079 0.1061 0.3741
Loa Loa (eye worm) hypothetical protein 0.0164 0.2835 0.2835
Echinococcus granulosus acetylcholinesterase 0.0164 0.2835 1
Brugia malayi Fibronectin type III domain containing protein 0.0062 0.0709 0.0709
Onchocerca volvulus 0.0431 0.8401 0.9687
Schistosoma mansoni cell adhesion molecule 0.0071 0.0906 0.3196
Loa Loa (eye worm) hypothetical protein 0.0062 0.0709 0.0709
Trichomonas vaginalis spcc417.12 protein, putative 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.2835 0.2835
Brugia malayi hypothetical protein 0.0062 0.0709 0.0709
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.2835 1
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.2835 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0709 0.0709
Loa Loa (eye worm) hypothetical protein 0.0062 0.0709 0.0709
Schistosoma mansoni vesicular amine transporter 0.0062 0.0709 0.25
Echinococcus multilocularis roundabout 2 0.0079 0.1061 0.3741
Loa Loa (eye worm) hypothetical protein 0.0079 0.1061 0.1061
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0164 0.2835 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0 0.5
Echinococcus granulosus defective proboscis extension response 0.0062 0.0709 0.25
Loa Loa (eye worm) hypothetical protein 0.0062 0.0709 0.0709
Loa Loa (eye worm) hypothetical protein 0.0062 0.0709 0.0709
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.1061 0.1061
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0062 0.0709 0.25
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.2835 0.2835
Echinococcus granulosus carboxylesterase 5A 0.0164 0.2835 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0 0.5
Echinococcus granulosus twitchin 0.0069 0.0863 0.3045
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0062 0.0709 0.25
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0062 0.0709 0.25
Brugia malayi Carboxylesterase family protein 0.0164 0.2835 0.2835
Echinococcus multilocularis neuroglian 0.0069 0.0863 0.3045
Brugia malayi Carboxylesterase family protein 0.0164 0.2835 0.2835
Echinococcus granulosus Immunoglobulin 0.0062 0.0709 0.25
Loa Loa (eye worm) hypothetical protein 0.0062 0.0709 0.0709
Echinococcus granulosus acetylcholinesterase 0.0164 0.2835 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0071 0.0906 0.3196
Brugia malayi Immunoglobulin I-set domain containing protein 0.0062 0.0709 0.0709
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0028 0 0.5
Echinococcus multilocularis Immunoglobulin 0.0062 0.0709 0.25
Echinococcus granulosus neuroglian 0.0069 0.0863 0.3045
Onchocerca volvulus Tyrosine kinase homolog 0.0444 0.8672 1
Schistosoma mansoni nephrin 0.0069 0.0863 0.3045
Echinococcus multilocularis acetylcholinesterase 0.0164 0.2835 1
Echinococcus multilocularis Immunoglobulin 0.0062 0.0709 0.25
Loa Loa (eye worm) hypothetical protein 0.0071 0.0906 0.0906

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 0.00001 nM Inhibition of human recombinant BChE ChEMBL. 17655212
IC50 (binding) > 0.00001 nM Inhibition of human recombinant BChE ChEMBL. 17655212
IC50 (binding) = 714 nM Inhibition of human recombinant AChE ChEMBL. 17655212
IC50 (binding) = 714 nM Inhibition of human recombinant AChE ChEMBL. 17655212

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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