Detailed information for compound 1828148

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 648.83 | Formula: C41H48N2O5
  • H donors: 1 H acceptors: 2 LogP: 8.54 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(Cc1ccccc1)CCCCOc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)OCCCCN(Cc1ccccc1)CC
  • InChi: 1S/C41H48N2O5/c1-3-42(29-32-15-7-5-8-16-32)23-11-13-25-46-35-21-19-34(20-22-35)37-31-48-39-28-36(27-38(44)40(39)41(37)45)47-26-14-12-24-43(4-2)30-33-17-9-6-10-18-33/h5-10,15-22,27-28,31,44H,3-4,11-14,23-26,29-30H2,1-2H3
  • InChiKey: GKGSKVGZCUKOSW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Acetylcholinesterase 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
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
Loa Loa (eye worm) acetylcholinesterase 1 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
Schistosoma japonicum Acetylcholinesterase 1 precursor, putative 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 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
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
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
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
Onchocerca volvulus Acetylcholinesterase   614 aa 632 aa 25.6 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   614 aa 577 aa 40.7 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   614 aa 507 aa 26.4 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   614 aa 602 aa 24.3 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   614 aa 531 aa 39.7 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   614 aa 573 aa 30.5 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   614 aa 547 aa 32.5 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   614 aa 570 aa 25.4 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   614 aa 496 aa 24.0 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   614 aa 564 aa 29.8 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   614 aa 642 aa 34.0 %
Onchocerca volvulus Acetylcholinesterase   614 aa 583 aa 30.7 %
Onchocerca volvulus Acetylcholinesterase   614 aa 581 aa 27.0 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   614 aa 642 aa 34.1 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   614 aa 574 aa 24.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0041 0.061 0.0817
Mycobacterium ulcerans polyketide synthase 0.0102 0.4361 0.5834
Mycobacterium ulcerans thioesterase 0.0085 0.3311 0.443
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0067 0.2228 0.2941
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0102 0.4361 0.5834
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0066 0.2149 0.2574
Loa Loa (eye worm) carboxylesterase 0.0082 0.3139 0.2836
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0085 0.3311 0.4398
Toxoplasma gondii type I fatty acid synthase, putative 0.0072 0.2547 0.3708
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0032 0.0042 0.0056
Onchocerca volvulus 0.0177 0.9025 0.9285
Loa Loa (eye worm) acetylcholinesterase 1 0.0082 0.3139 0.2836
Loa Loa (eye worm) hypothetical protein 0.0171 0.8643 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0102 0.4361 0.581
Mycobacterium ulcerans polyketide synthase Pks13 0.0152 0.7476 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0035 0.0229 0.0306
Toxoplasma gondii type I fatty acid synthase, putative 0.0108 0.4752 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0108 0.4752 0.6337
Brugia malayi Carboxylesterase family protein 0.0082 0.3139 0.3139
Mycobacterium ulcerans thioesterase TesA 0.0085 0.3311 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0083 0.3214 0.4299
Echinococcus multilocularis carboxylesterase 5A 0.0082 0.3139 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0082 0.3131 0.4188
Mycobacterium ulcerans fatty acid synthase Fas 0.0032 0.0042 0.0056
Mycobacterium ulcerans Type I modular polyketide synthase 0.0102 0.4361 0.5834
Echinococcus multilocularis acetylcholinesterase 0.0082 0.3139 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0102 0.4361 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0098 0.4168 0.5576
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0073 0.2588 0.3461
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0108 0.4752 0.6357
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0108 0.4752 0.6357
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0095 0.3948 0.528
Brugia malayi Carboxylesterase family protein 0.0082 0.3139 0.3139
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0108 0.4752 0.6357
Mycobacterium leprae Polyketide synthase Pks13 0.0152 0.7476 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0152 0.7476 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0102 0.4361 0.581
Mycobacterium leprae Probable polyketide synthase Pks1 0.0108 0.4752 0.6337
Mycobacterium ulcerans polyketide synthase 0.0108 0.4752 0.6357
Loa Loa (eye worm) hypothetical protein 0.0082 0.3139 0.2836
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0067 0.2228 0.2981
Mycobacterium ulcerans polyketide synthase Pks9 0.0067 0.2228 0.2981
Brugia malayi AMP-binding enzyme family protein 0.0095 0.3948 0.3948
Mycobacterium ulcerans Type I modular polyketide synthase 0.0102 0.4361 0.5834
Echinococcus granulosus acetylcholinesterase 0.0082 0.3139 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0108 0.4752 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0102 0.4361 0.5834
Loa Loa (eye worm) hypothetical protein 0.0057 0.1592 0.0823
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0095 0.3948 0.3889
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0108 0.4752 0.6357
Echinococcus multilocularis acetylcholinesterase 0.0082 0.3139 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0152 0.7476 1
Echinococcus granulosus acetylcholinesterase 0.0082 0.3139 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0082 0.3139 0.5
Echinococcus granulosus carboxylesterase 5A 0.0082 0.3139 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0058 0.1644 0.2199
Loa Loa (eye worm) hypothetical protein 0.0082 0.3139 0.2836
Mycobacterium tuberculosis Probable thioesterase TesA 0.0085 0.3311 0.443
Mycobacterium ulcerans Type I modular polyketide synthase 0.0102 0.4361 0.5834
Onchocerca volvulus Fatty acid synthase homolog 0.0183 0.9416 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0082 0.3131 0.4155
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0102 0.4361 0.5834
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0102 0.4361 0.4361
Loa Loa (eye worm) fatty acid synthase 0.01 0.4277 0.4318
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0108 0.4752 0.6357
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0098 0.4168 0.5576
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0082 0.3131 0.4188

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human erythrocytes AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method ChEMBL. 24589487
IC50 (binding) Inhibition of electric eel AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method ChEMBL. 24589487
IC50 (binding) = 0.9 uM Inhibition of rat cortex homogenate AchE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method ChEMBL. 24589487
Inhibition (binding) = 10.3 % Inhibition of rat serum BuChE using butyrylthiocholine iodide as substrate at 50 uM after 15 mins by Ellman's method ChEMBL. 24589487

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.