Detailed information for compound 160480

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.485 | Formula: C27H27N2O9P
  • H donors: 1 H acceptors: 4 LogP: 2.09 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CCc1cccc2c1OP(=O)(OCC1C=CC(O1)n1cc(C)c(=O)[nH]c1=O)OC2)OCc1ccccc1
  • InChi: 1S/C27H27N2O9P/c1-18-14-29(27(32)28-26(18)31)23-12-11-22(37-23)17-36-39(33)35-16-21-9-5-8-20(25(21)38-39)10-13-24(30)34-15-19-6-3-2-4-7-19/h2-9,11-12,14,22-23H,10,13,15-17H2,1H3,(H,28,31,32)
  • InChiKey: GBYQHFBLLASMDK-UHFFFAOYSA-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
Homo sapiens butyrylcholinesterase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 multilocularis 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 granulosus acetylcholinesterase 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
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
Echinococcus granulosus carboxylesterase 5A 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
Echinococcus granulosus 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
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) hypothetical protein 0.0082 0.8825 1
Brugia malayi Disco-interacting protein 2 homolog 0.0041 0.3111 0.3525
Echinococcus granulosus DNA methyltransferase 2, putative 0.0021 0.0306 0.0347
Echinococcus granulosus disco interacting protein 2 0.0041 0.3111 0.3525
Echinococcus multilocularis acetylcholinesterase 0.0082 0.8825 1
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0021 0.0306 1
Schistosoma mansoni cpg binding protein 0.0036 0.2362 0.2676
Echinococcus granulosus cpg binding protein 0.0036 0.2362 0.2676
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0036 0.2362 0.2676
Leishmania major modification methylase-like protein 0.0021 0.0306 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.3788 0.4293
Toxoplasma gondii hypothetical protein 0.009 1 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.8825 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5
Echinococcus multilocularis cpg binding protein 0.0036 0.2362 0.2676
Echinococcus multilocularis acetylcholinesterase 0.0082 0.8825 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3788 0.4293
Echinococcus multilocularis carboxylesterase 5A 0.0082 0.8825 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.3788 0.4293
Schistosoma mansoni cpg binding protein 0.0036 0.2362 0.2676
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0021 0.0306 0.0347
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.3788 0.4293
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0041 0.3111 0.3525
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3788 0.4293
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0021 0.0306 0.0306
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.8825 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.3788 0.4293
Brugia malayi Carboxylesterase family protein 0.0082 0.8825 1
Onchocerca volvulus 0.0041 0.3111 1
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0021 0.0306 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0082 0.8825 1
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0021 0.0306 0.0347
Schistosoma mansoni cpg binding protein 0.0036 0.2362 0.2676
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.3788 0.4293
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 0.8825 1
Echinococcus multilocularis disco interacting protein 2 0.0041 0.3111 0.3525
Loa Loa (eye worm) hypothetical protein 0.0041 0.3111 0.3525
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.3788 0.4293
Echinococcus granulosus carboxylesterase 5A 0.0082 0.8825 1
Echinococcus granulosus acetylcholinesterase 0.0082 0.8825 1
Loa Loa (eye worm) carboxylesterase 0.0082 0.8825 1
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0021 0.0306 1
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0021 0.0306 0.0306
Brugia malayi CXXC zinc finger family protein 0.0036 0.2362 0.2676
Trichomonas vaginalis ap endonuclease, putative 0.0019 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.3788 0.4293
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0 0.5
Brugia malayi Carboxylesterase family protein 0.0082 0.8825 1
Toxoplasma gondii DNA methyltransferase 2, putative 0.0021 0.0306 0.0306

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.15 uM Anti-HIV-1 activity tested in human lymphocytic CEM cells ChEMBL. 15139762
EC50 (functional) = 0.15 uM Anti-HIV-1 activity tested in human lymphocytic CEM cells ChEMBL. 15139762
IC50 (binding) = 2.8 uM Inhibitory activity towards human butrylcholinesterase ChEMBL. 15139762
IC50 (binding) = 2.8 uM Inhibitory activity towards human butrylcholinesterase ChEMBL. 15139762
IC50 (binding) > 50 uM Inhibitory activity towards Electrophorus electricus acetylcholinesterase ChEMBL. 15139762
IC50 (binding) > 50 uM Inhibitory activity towards Electrophorus electricus acetylcholinesterase ChEMBL. 15139762

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15139762

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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