Detailed information for compound 1798319

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.575 | Formula: C29H32N2O5
  • H donors: 1 H acceptors: 2 LogP: 5.48 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(Cc1cccc(c1)OC(=O)NC)CCCCCOc1ccc2c(c1)oc1c(c2=O)cccc1
  • InChi: 1S/C29H32N2O5/c1-3-31(20-21-10-9-11-23(18-21)35-29(33)30-2)16-7-4-8-17-34-22-14-15-25-27(19-22)36-26-13-6-5-12-24(26)28(25)32/h5-6,9-15,18-19H,3-4,7-8,16-17,20H2,1-2H3,(H,30,33)
  • InChiKey: LHKSPQCYJKIEEP-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 acetylcholinesterase (Yt blood group) Starlite/ChEMBL No 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 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 multilocularis 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
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
Brugia malayi Carboxylesterase family protein 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
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
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative 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
Loa Loa (eye worm) acetylcholinesterase 1 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cytochrome P450 2K1 0.0004 0.0003 0.0001
Loa Loa (eye worm) hypothetical protein 0.0041 0.0235 0.027
Schistosoma mansoni acetylcholinesterase 0.0041 0.0235 0.027
Giardia lamblia Hypothetical protein 0.004 0.0224 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0341 0.2079 0.2415
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0032 0.0178 0.0204
Toxoplasma gondii histone lysine methyltransferase SET1 0.0029 0.0156 0.0154
Schistosoma mansoni neuroligin 3 (S09 family) 0.0041 0.0235 0.027
Echinococcus granulosus acetylcholinesterase 0.0246 0.1493 0.1734
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0041 0.0235 0.027
Loa Loa (eye worm) hypothetical protein 0.1034 0.6352 0.7383
Echinococcus multilocularis 0.0004 0.0003 0.0001
Loa Loa (eye worm) hypothetical protein 0.0066 0.0387 0.0447
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0029 0.0156 0.3917
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.1625 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0341 0.2079 0.2415
Brugia malayi hypothetical protein 0.0041 0.0235 0.027
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0066 0.0387 0.9821
Loa Loa (eye worm) hypothetical protein 0.1399 0.8603 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0041 0.0235 0.027
Mycobacterium ulcerans 3-dehydroquinate synthase 0.0633 0.388 0.3878
Mycobacterium leprae probable zinc metalloprotease 0.1399 0.8603 0.8603
Onchocerca volvulus 0.0041 0.0235 0.0388
Schistosoma mansoni neprilysin 0.0365 0.223 0.259
Loa Loa (eye worm) hypothetical protein 0.1058 0.6502 0.7557
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0067 0.0394 1
Schistosoma mansoni endothelin-converting enzyme-related 0.0341 0.2079 0.2415
Brugia malayi Carboxylesterase family protein 0.0041 0.0235 0.027
Loa Loa (eye worm) hypothetical protein 0.0693 0.4251 0.494
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0041 0.0235 0.027
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0633 0.388 0.4508
Echinococcus granulosus neuroligin 0.0041 0.0235 0.027
Loa Loa (eye worm) hypothetical protein 0.1034 0.6352 0.7383
Loa Loa (eye worm) hypothetical protein 0.1034 0.6352 0.7383
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0131 0.015
Loa Loa (eye worm) hypothetical protein 0.1058 0.6502 0.7557
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0067 0.0394 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0067 0.0394 0.0456
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0365 0.223 0.259
Schistosoma mansoni endothelin-converting enzyme-like 1 (damage-induced neuronal endopeptidase) 0.0341 0.2079 0.2415
Brugia malayi Cytochrome P450 family protein 0.0025 0.0131 0.015
Schistosoma mansoni gliotactin 0.0041 0.0235 0.027
Echinococcus multilocularis para nitrobenzyl esterase 0.0041 0.0235 0.027
Brugia malayi peptidase family M13 containing protein 0.0341 0.2079 0.2415
Loa Loa (eye worm) carboxylesterase 0.0041 0.0235 0.027
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.004 0.0224 0.5
Loa Loa (eye worm) carboxylesterase 0.0246 0.1493 0.1733
Onchocerca volvulus 0.0041 0.0235 0.0388
Schistosoma mansoni hypothetical protein 0.0004 0.0003 0.0001
Mycobacterium tuberculosis Carboxylesterase LipT 0.0041 0.0235 0.027
Loa Loa (eye worm) peptidase family M13 containing protein 0.1034 0.6352 0.7383
Mycobacterium ulcerans zinc metalloprotease 0.1399 0.8603 0.8603
Loa Loa (eye worm) hypothetical protein 0.1399 0.8603 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0706 0.433 0.5032
Echinococcus granulosus para nitrobenzyl esterase 0.0041 0.0235 0.027
Schistosoma mansoni hypothetical protein 0.0365 0.223 0.259
Echinococcus granulosus acetylcholinesterase 0.0246 0.1493 0.1734
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0341 0.2079 0.2415
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0005 0.0008 0.0007
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.1399 0.8603 1
Onchocerca volvulus 0.0041 0.0235 0.0388
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0066 0.0387 0.9821
Brugia malayi Carboxylesterase family protein 0.0246 0.1493 0.1733
Loa Loa (eye worm) hypothetical protein 0.0041 0.0235 0.027
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0041 0.0235 0.027
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0041 0.0235 0.027
Loa Loa (eye worm) hypothetical protein 0.0041 0.0235 0.027
Loa Loa (eye worm) hypothetical protein 0.1399 0.8603 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0041 0.0235 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0235 0.027
Loa Loa (eye worm) hypothetical protein 0.0039 0.0217 0.0249
Loa Loa (eye worm) hypothetical protein 0.1034 0.6352 0.7383
Loa Loa (eye worm) hypothetical protein 0.1058 0.6502 0.7557
Brugia malayi Carboxylesterase family protein 0.0246 0.1493 0.1733
Trichomonas vaginalis spcc417.12 protein, putative 0.0041 0.0235 1
Schistosoma mansoni hypothetical protein 0.0365 0.223 0.259
Mycobacterium ulcerans hypothetical protein 0.004 0.0224 0.0221
Loa Loa (eye worm) carboxylesterase 0.0041 0.0235 0.027
Echinococcus multilocularis acetylcholinesterase 0.0246 0.1493 0.1734
Echinococcus multilocularis endothelin converting enzyme 1 0.1399 0.8603 1
Schistosoma mansoni hypothetical protein 0.0365 0.223 0.259
Mycobacterium leprae 3-dehydroquinate synthase AroB 0.0633 0.388 0.3878
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.004 0.0224 0.0221
Brugia malayi Carboxylesterase family protein 0.0041 0.0235 0.027
Onchocerca volvulus 0.0041 0.0235 0.0388
Schistosoma mansoni hypothetical protein 0.0216 0.1314 0.1525
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0341 0.2079 0.2415
Schistosoma mansoni neprilysin-2 (M13 family) 0.0706 0.433 0.5032
Brugia malayi Peptidase family M13 containing protein 0.1399 0.8603 1
Giardia lamblia Hypothetical protein 0.004 0.0224 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0041 0.0235 0.027
Loa Loa (eye worm) hypothetical protein 0.1058 0.6502 0.7557
Onchocerca volvulus 0.0067 0.0394 0.0769
Brugia malayi Carboxylesterase family protein 0.0041 0.0235 0.027
Loa Loa (eye worm) CXXC zinc finger family protein 0.0015 0.0072 0.0081
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0246 0.1493 0.1734
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0993 0.6099 0.5
Schistosoma mansoni cpg binding protein 0.0016 0.0078 0.0088
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1399 0.8603 1
Schistosoma mansoni hypothetical protein 0.0365 0.223 0.259
Schistosoma mansoni cytochrome P450 0.0004 0.0003 0.0001
Echinococcus granulosus carboxylesterase 5A 0.0246 0.1493 0.1734
Echinococcus granulosus cpg binding protein 0.0016 0.0078 0.0088
Loa Loa (eye worm) acetylcholinesterase 1 0.0246 0.1493 0.1733
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.1399 0.8603 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0235 0.027
Toxoplasma gondii peptidase family M13 protein 0.1399 0.8603 0.8603
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0041 0.0235 0.027
Echinococcus granulosus dnaJ subfamily B 0.0216 0.1314 0.1525
Loa Loa (eye worm) hypothetical protein 0.0067 0.0394 0.0455
Echinococcus multilocularis carboxylesterase 5A 0.0246 0.1493 0.1734
Loa Loa (eye worm) hypothetical protein 0.0246 0.1493 0.1733
Onchocerca volvulus 0.0693 0.4251 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0067 0.0394 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0706 0.433 0.5032
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0041 0.0235 0.027
Echinococcus multilocularis dnaJ subfamily B 0.0216 0.1314 0.1525
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0066 0.0387 0.9821
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0993 0.6099 0.5
Schistosoma mansoni hypothetical protein 0.0365 0.223 0.259
Schistosoma mansoni BC026374 protein (S09 family) 0.0041 0.0235 0.027
Echinococcus multilocularis neuroligin 0.0041 0.0235 0.027
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0029 0.0156 0.3917
Loa Loa (eye worm) hypothetical protein 0.0041 0.0235 0.027
Brugia malayi F/Y-rich N-terminus family protein 0.0005 0.0007 0.0006
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0633 0.388 0.4508
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.1625 1 1
Echinococcus multilocularis cpg binding protein 0.0016 0.0078 0.0088
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0706 0.433 0.5032
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0067 0.0394 0.0456
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0029 0.0156 0.3917
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0993 0.6099 0.3627
Loa Loa (eye worm) hypothetical protein 0.0041 0.0235 0.027
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0706 0.433 0.5032
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.1625 1 1
Schistosoma mansoni cpg binding protein 0.0015 0.0072 0.0082
Loa Loa (eye worm) zinc metallopeptidase 4 0.0341 0.2079 0.2415
Loa Loa (eye worm) hypothetical protein 0.1058 0.6502 0.7557
Echinococcus granulosus endothelin converting enzyme 1 0.1399 0.8603 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0041 0.0235 0.0232
Echinococcus granulosus BC026374 protein S09 family 0.0041 0.0235 0.027
Schistosoma mansoni hypothetical protein 0.0365 0.223 0.259
Schistosoma mansoni cpg binding protein 0.0016 0.0078 0.0088
Onchocerca volvulus 0.0041 0.0235 0.0388
Schistosoma mansoni 3-dehydroquinate synthase 0.0633 0.388 0.4508
Loa Loa (eye worm) histone methyltransferase 0.0005 0.0008 0.0006
Brugia malayi Carboxylesterase family protein 0.0041 0.0235 0.027
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0066 0.0387 0.9821
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0029 0.0156 0.3917
Loa Loa (eye worm) hypothetical protein 0.0246 0.1493 0.1733
Loa Loa (eye worm) peptidase family M13 containing protein 0.1034 0.6352 0.7383
Loa Loa (eye worm) hypothetical protein 0.1058 0.6502 0.7557
Schistosoma mansoni 6-phosphofructokinase 0.0067 0.0394 0.0456
Echinococcus multilocularis acetylcholinesterase 0.0246 0.1493 0.1734
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0067 0.0394 1
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0993 0.6099 0.6098
Brugia malayi CXXC zinc finger family protein 0.0015 0.0072 0.0081
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0005 0.0008 0.0007

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.82 nM Inhibition of acetylcholinesterase (unknown origin) 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

No literature references available for this target.

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