Detailed information for compound 1695111

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 616.747 | Formula: C35H44N4O6
  • H donors: 1 H acceptors: 3 LogP: 5.3 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(Cc1cccc(c1)OC(=O)NCCCCCCCN1CCOCC1)CCCOc1ccc2c(c1)oc1c(c2=O)cccn1
  • InChi: 1S/C35H44N4O6/c1-38(17-9-21-43-28-13-14-30-32(25-28)45-34-31(33(30)40)12-8-16-36-34)26-27-10-7-11-29(24-27)44-35(41)37-15-5-3-2-4-6-18-39-19-22-42-23-20-39/h7-8,10-14,16,24-25H,2-6,9,15,17-23,26H2,1H3,(H,37,41)
  • InChiKey: ZFRILRHOSKWEAM-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
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References
Rattus norvegicus Anandamide amidohydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Loa Loa (eye worm) acetylcholinesterase 1 Get druggable targets OG5_126875 All targets in OG5_126875
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
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
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Brugia malayi amidase Get druggable targets OG5_127783 All targets in OG5_127783
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
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni amidase Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma japonicum ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], putative Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
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_127783 All targets in OG5_127783
Schistosoma mansoni fatty-acid amide hydrolase Get druggable targets OG5_127783 All targets in OG5_127783
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
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 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
Echinococcus multilocularis fatty acid amide hydrolase 1 Anandamide amidohydrolase   579 aa 470 aa 28.3 %
Echinococcus granulosus fatty acid amide hydrolase 1 Anandamide amidohydrolase   579 aa 470 aa 28.7 %
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %
Onchocerca volvulus Anandamide amidohydrolase   579 aa 539 aa 34.7 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Anandamide amidohydrolase   579 aa 499 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.1459 0.1459
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0028 0.1459 0.1281
Echinococcus granulosus fatty acid amide hydrolase 1 0.0015 0.0654 0.046
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 1 1
Leishmania major hypothetical protein, conserved 0.0015 0.0654 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.2022 0.2022
Brugia malayi Carboxylesterase family protein 0.0028 0.1459 0.1182
Echinococcus multilocularis neuroligin 0.0028 0.1459 0.1281
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0787 0.0595
Echinococcus granulosus carboxylesterase 5A 0.0164 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0787 0.0488
Loa Loa (eye worm) hypothetical protein 0.0028 0.1459 0.1175
Echinococcus granulosus cpg binding protein 0.0033 0.1771 0.16
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0015 0.0654 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.745 0.7397
Echinococcus granulosus GPCR family 2 0.0017 0.0787 0.0595
Schistosoma mansoni cpg binding protein 0.0033 0.1771 0.1771
Loa Loa (eye worm) amidase 0.0015 0.0654 0.0343
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0787 0.0595
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 1 1
Onchocerca volvulus 0.0031 0.1661 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0015 0.0654 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.1459 0.1459
Loa Loa (eye worm) hypothetical protein 0.0054 0.3087 0.2857
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0015 0.0654 0.046
Trichomonas vaginalis spcc417.12 protein, putative 0.0028 0.1459 1
Brugia malayi Carboxylesterase family protein 0.0028 0.1459 0.1182
Loa Loa (eye worm) hypothetical protein 0.0028 0.1459 0.1175
Brugia malayi amidase 0.0123 0.745 0.7367
Loa Loa (eye worm) carboxylesterase 0.0028 0.1459 0.1175
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.1661 0.1383
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0015 0.0654 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0322 0.0121
Trypanosoma cruzi amidase, putative 0.0015 0.0654 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0322 0.0121
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0015 0.0654 0.046
Trypanosoma cruzi amidase, putative 0.0015 0.0654 0.5
Echinococcus multilocularis cpg binding protein 0.0033 0.1771 0.16
Echinococcus granulosus acetylcholinesterase 0.0164 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0028 0.1459 0.1459
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0.1459 1
Echinococcus multilocularis carboxylesterase 5A 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0787 0.048
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.2022 0.1764
Schistosoma mansoni cpg binding protein 0.0031 0.1661 0.1661
Brugia malayi CXXC zinc finger family protein 0.0031 0.1661 0.139
Loa Loa (eye worm) hypothetical protein 0.0028 0.1459 0.1175
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.1459 1
Loa Loa (eye worm) amidase 0.0015 0.0654 0.0343
Echinococcus granulosus para nitrobenzyl esterase 0.0028 0.1459 0.1281
Echinococcus multilocularis para nitrobenzyl esterase 0.0028 0.1459 0.1281
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0204 0.0204
Loa Loa (eye worm) hypothetical protein 0.0037 0.2022 0.1757
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.745 0.7397
Brugia malayi hypothetical protein 0.0028 0.1459 0.1182
Brugia malayi Amidase family protein 0.0015 0.0654 0.0351
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0787 0.048
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.1459 0.1459
Schistosoma mansoni hypothetical protein 0.0017 0.0787 0.0787
Echinococcus multilocularis BC026374 protein (S09 family) 0.0028 0.1459 0.1281
Loa Loa (eye worm) hypothetical protein 0.0123 0.745 0.7365
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0787 0.0595
Loa Loa (eye worm) hypothetical protein 0.0028 0.1459 0.1175
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.3395 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0028 0.1459 0.1281
Schistosoma mansoni hypothetical protein 0.0017 0.0787 0.0787
Brugia malayi putative amidase 0.0015 0.0654 0.0351
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0.1459 1
Echinococcus multilocularis GPCR, family 2 0.0017 0.0787 0.0595
Schistosoma mansoni gliotactin 0.0028 0.1459 0.1459
Loa Loa (eye worm) hypothetical protein 0.0028 0.1459 0.1175
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0015 0.0654 0.5
Brugia malayi Carboxylesterase family protein 0.0164 1 1
Echinococcus granulosus acetylcholinesterase 0.0164 1 1
Schistosoma mansoni acetylcholinesterase 0.0028 0.1459 0.1459
Schistosoma mansoni amidase 0.0123 0.745 0.745
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0015 0.0654 0.5
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0015 0.0654 0.0654
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0028 0.1459 0.1281
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Echinococcus granulosus neuroligin 0.0028 0.1459 0.1281
Brugia malayi Carboxylesterase family protein 0.0028 0.1459 0.1182
Brugia malayi Amidase family protein 0.0015 0.0654 0.0351
Schistosoma mansoni hypothetical protein 0.0017 0.0787 0.0787
Schistosoma mansoni cpg binding protein 0.0033 0.1771 0.1771
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0015 0.0654 0.5
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0787 0.0488
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0066 0.3834 0.3834
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0015 0.0654 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.0787 0.0787
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.745 0.7397
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.3087 0.2857
Schistosoma mansoni fatty-acid amide hydrolase 0.0015 0.0654 0.0654
Schistosoma mansoni BC026374 protein (S09 family) 0.0028 0.1459 0.1459
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0787 0.0595
Loa Loa (eye worm) hypothetical protein 0.0028 0.1459 0.1175
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0015 0.0654 0.5
Loa Loa (eye worm) carboxylesterase 0.0028 0.1459 0.1175
Loa Loa (eye worm) hypothetical protein 0.0028 0.1459 0.1175
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0015 0.0654 0.046
Echinococcus multilocularis acetylcholinesterase 0.0164 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0028 0.1459 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.745 0.7397
Brugia malayi Carboxylesterase family protein 0.0028 0.1459 0.1182
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.1459 1
Echinococcus multilocularis acetylcholinesterase 0.0164 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.745 0.745
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.3087 0.2863
Loa Loa (eye worm) carboxylesterase 0.0164 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.3087 0.2863

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 27.6 nM Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins before substrate addition by Ellman's method ChEMBL. 24900454
IC50 (binding) = 139 nM Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 120 mins before substrate addition by Ellman's method ChEMBL. 24900454
IC50 (binding) = 2710 nM Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins ChEMBL. 24900454
IC50 (binding) = 4310 nM Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins ChEMBL. 24900454
IC50 (binding) = 39040 nM Inhibition of human recombinant FAAH in assessed as hydrolysis of [14C]-anandamide preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins ChEMBL. 24900454
Inhibition (binding) Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method ChEMBL. 24900454
Inhibition (binding) Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate by Ellman's method ChEMBL. 24900454

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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