Detailed information for compound 1766958

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 628.733 | Formula: C36H41FN4O5
  • H donors: 2 H acceptors: 4 LogP: 8.28 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-][N+](=O)OCCOc1ccc(cc1)c1ccc(cc1F)C(C(=O)NCCCCCCNc1c2CCCCc2nc2c1cccc2)C
  • InChi: 1S/C36H41FN4O5/c1-25(27-16-19-29(32(37)24-27)26-14-17-28(18-15-26)45-22-23-46-41(43)44)36(42)39-21-9-3-2-8-20-38-35-30-10-4-6-12-33(30)40-34-13-7-5-11-31(34)35/h4,6,10,12,14-19,24-25H,2-3,5,7-9,11,13,20-23H2,1H3,(H,38,40)(H,39,42)
  • InChiKey: KZCQJHOZUQOHSD-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
Electrophorus electricus 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
Brugia malayi Carboxylesterase family protein 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
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
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
Echinococcus granulosus 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 carboxylesterase 5A 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Cholinesterase   574 aa 554 aa 36.1 %
Onchocerca volvulus Cholinesterase   574 aa 578 aa 25.3 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Cholinesterase   574 aa 577 aa 36.9 %
Onchocerca volvulus Cholinesterase   574 aa 551 aa 29.9 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   633 aa 507 aa 23.9 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 620 aa 28.4 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   633 aa 517 aa 25.1 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 597 aa 25.1 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   633 aa 690 aa 32.3 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   633 aa 576 aa 28.8 %
Onchocerca volvulus Acetylcholinesterase   633 aa 648 aa 25.3 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   633 aa 690 aa 31.7 %
Echinococcus granulosus neuroligin Cholinesterase   574 aa 492 aa 24.4 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   633 aa 622 aa 24.9 %
Brugia malayi Carboxylesterase family protein Cholinesterase   574 aa 538 aa 31.4 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   633 aa 576 aa 23.4 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   633 aa 549 aa 30.4 %
Onchocerca volvulus Putative nuclear protein Cholinesterase   574 aa 572 aa 40.9 %
Schistosoma mansoni gliotactin Cholinesterase   574 aa 587 aa 27.9 %
Onchocerca volvulus Galectin homolog Cholinesterase   574 aa 531 aa 39.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni histone deacetylase 0.0261 0.0226 0.0226
Loa Loa (eye worm) histone deacetylase 1 0.0261 0.0226 0.0226
Onchocerca volvulus 0.4457 1 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0218 0.0127 0.0127
Schistosoma mansoni 6-phosphofructokinase 0.4457 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4457 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.263 0.5746 0.5
Loa Loa (eye worm) histone deacetylase 0.0218 0.0127 0.0127
Trypanosoma cruzi histone deacetylase 1, putative 0.0261 0.0226 0.01
Mycobacterium ulcerans hypothetical protein 0.263 0.5746 0.5
Echinococcus granulosus histone deacetylase 0.0218 0.0127 0.0127
Echinococcus granulosus histone deacetylase 1 0.0261 0.0226 0.0226
Echinococcus multilocularis histone deacetylase 0.0218 0.0127 0.0127
Echinococcus multilocularis histone deacetylase 1 0.0261 0.0226 0.0226
Loa Loa (eye worm) hypothetical protein 0.0261 0.0226 0.0226
Loa Loa (eye worm) histone deacetylase 7A 0.0218 0.0127 0.0127
Leishmania major histone deacetylase, putative 0.0261 0.0226 0.01
Echinococcus multilocularis histone deacetylase 6 0.0218 0.0127 0.0127
Brugia malayi Histone deacetylase family protein 0.0218 0.0127 0.5633
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4457 1 1
Brugia malayi Histone deacetylase family protein 0.0218 0.0127 0.5633
Schistosoma mansoni histone deacetylase hda2 0.0225 0.0143 0.0143
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.0226 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4382 0.9825 0.9822
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1902 0.4048 0.3972
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4382 0.9825 0.9822
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.0226 0.5
Giardia lamblia Hypothetical protein 0.263 0.5746 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4457 1 1
Echinococcus multilocularis histone deacetylase 6 0.0225 0.0143 0.0143
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.4457 1 1
Echinococcus granulosus histone deacetylase 3 0.0261 0.0226 0.0226
Toxoplasma gondii histone deacetylase HDAC3 0.0261 0.0226 1
Brugia malayi histone deacetylase 3 (HD3) 0.0261 0.0226 1
Schistosoma mansoni histone deacetylase 4 5 0.0218 0.0127 0.0127
Toxoplasma gondii histone deacetylase HDAC2 0.0261 0.0226 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1902 0.4048 0.3972
Brugia malayi histone deacetylase 1 (HD1) 0.0261 0.0226 1
Echinococcus granulosus histone deacetylase 7 0.0218 0.0127 0.0127
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.0226 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1902 0.4048 0.3972
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0261 0.0226 0.5
Loa Loa (eye worm) hypothetical protein 0.4382 0.9825 0.9825
Schistosoma mansoni histone deacetylase 0.0261 0.0226 0.0226
Echinococcus multilocularis histone deacetylase 3 0.0261 0.0226 0.0226
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4382 0.9825 0.9822
Leishmania major histone deacetylase, putative 0.0261 0.0226 0.01
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.4382 0.9825 0.9822
Echinococcus multilocularis histone deacetylase 7 0.0218 0.0127 0.0127
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1902 0.4048 0.3972
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0261 0.0226 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.0226 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.263 0.5746 1
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.0226 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0261 0.0226 0.01
Echinococcus granulosus histone deacetylase 6 0.0218 0.0127 0.0127
Giardia lamblia Hypothetical protein 0.263 0.5746 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0261 0.0226 0.5
Plasmodium falciparum histone deacetylase 1 0.0261 0.0226 1
Loa Loa (eye worm) hypothetical protein 0.4457 1 1
Brugia malayi Histone deacetylase 1 0.0261 0.0226 1
Echinococcus granulosus histone deacetylase 6 0.0225 0.0143 0.0143
Echinococcus granulosus histone deacetylase 6 0.0218 0.0127 0.0127
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.0226 0.5
Plasmodium vivax histone deacetylase 1, putative 0.0261 0.0226 1
Loa Loa (eye worm) hypothetical protein 0.2555 0.557 0.557
Loa Loa (eye worm) histone deacetylase 3 0.0261 0.0226 0.0226
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4457 1 1
Echinococcus multilocularis histone deacetylase 6 0.0218 0.0127 0.0127
Trypanosoma brucei histone deacetylase 1 0.0261 0.0226 0.01

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 49.2 U/L Hepatotoxicity in ICR mouse assessed as increase in ASAT level at 0.2 mg/100 g body weight, ig after 24 hrs (Rvb = 43.5 +/- 6.2 U/L) ChEMBL. 23541836
IC50 (binding) = 2.5 nM Inhibition of equine serum BChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method ChEMBL. 23541836
IC50 (binding) = 9.1 nM Inhibition of electric eel AChE using acetylcholine as substrate preincubated for 5 mins prior to substrate addition measured after 2 mins by Ellman's method ChEMBL. 23541836
Ki (binding) = 1.7 nM Competitive inhibition of equine serum BChE by Lineweaver Burk reciprocal plot analysis in presence of acetylcholine ChEMBL. 23541836
Ki (binding) = 16.1 nM Mixed-type inhibition of electric eel AChE by Lineweaver Burk reciprocal plot analysis in presence of acetylcholine ChEMBL. 23541836

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

No literature references available for this target.

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