Detailed information for compound 13655

Basic information

Technical information
  • TDR Targets ID: 13655
  • Name: Neostigmine
  • MW: 223.291 | Formula: C12H19N2O2+
  • H donors: 0 H acceptors: 1 LogP: 1.6 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C
  • InChi: 1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
  • InChiKey: ALWKGYPQUAPLQC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium
  • [3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium
  • [3-[dimethylamino(oxo)methoxy]phenyl]-trimethylammonium
  • [3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium
  • [3-(dimethylamino-oxomethoxy)phenyl]-trimethylammonium
  • 59-99-4
  • Prestwick3_000468
  • Prestwick1_000468
  • Spectrum5_001234
  • CAS-114-80-7
  • KBio1_000198
  • BRN 3615946
  • Lopac-N-2001
  • NCGC00015730-01
  • (m-Hydroxyphenyl)trimethylammonium dimethylcarbamate (ester)
  • 3-Trimethylammoniumphenyl N,N-dimethylcarbamate
  • Ammonium, (m-hydroxyphenyl)trimethyl-, dimethylcarbamate (ester)
  • BPBio1_000634
  • Benzenaminium, 3-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl-
  • Benzenaminium, 3-(((dimethylamino)carbonyl)oxy)-N,N,N-trimethyl- (9CI)
  • CCRIS 3079
  • Eustigmin
  • Eustigmine
  • HSDB 3921
  • Intrastigmina
  • Neostigmin
  • Neostigminum
  • Prestwick0_000468
  • Vagostigmine
  • m-Trimethylammoniumphenyldimethylcarbamate
  • Prestwick2_000468
  • IDI1_000198
  • 3-{[(dimethylamino)carbonyl]oxy}-N,N,N-trimethylanilinium
  • ZINC00001792
  • KBio2_001541
  • C07258
  • KBio2_004109
  • SPBio_002515
  • DivK1c_000165
  • NINDS_000165
  • KBio2_006677
  • Lopac0_000816
  • KBioGR_000623
  • KBio1_000165
  • Spectrum4_000072
  • Spectrum2_001278
  • NCGC00015730-02
  • DivK1c_000198
  • NINDS_000198
  • SPBio_001276
  • KBioSS_001541
  • IDI1_000165
  • Spectrum_001061
  • NCGC00163240-01
  • BSPBio_000576

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Electrophorus electricus Acetylcholinesterase Starlite/ChEMBL References
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens acetylcholinesterase (Yt blood group) Starlite/ChEMBL References
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens arylsulfatase A Starlite/ChEMBL No references
Torpedo californica Acetylcholinesterase Starlite/ChEMBL No references
Homo sapiens butyrylcholinesterase Starlite/ChEMBL References
Rattus norvegicus Muscarinic acetylcholine receptor M1 Starlite/ChEMBL No references
Homo sapiens regulator of G-protein signaling 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) acetylcholinesterase 1 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 expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein 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_130847 All targets in OG5_130847
Echinococcus granulosus expressed protein Get druggable targets OG5_141764 All targets in OG5_141764
Echinococcus multilocularis carboxylesterase 5A Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) carboxylesterase Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis expressed protein Get druggable targets OG5_141764 All targets in OG5_141764
Echinococcus multilocularis acetylcholinesterase Get druggable targets OG5_126875 All targets in OG5_126875
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Carboxylesterase family protein Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Get druggable targets OG5_126875 All targets in OG5_126875
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K01049 acetylcholinesterase [EC3.1.1.7], putative Get druggable targets OG5_126875 All targets in OG5_126875
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Acetylcholinesterase   586 aa 588 aa 28.1 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Acetylcholinesterase   586 aa 535 aa 31.4 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %
Echinococcus multilocularis BC026374 protein (S09 family) Acetylcholinesterase   586 aa 643 aa 32.2 %
Onchocerca volvulus Acetylcholinesterase   586 aa 564 aa 29.4 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Acetylcholinesterase   586 aa 577 aa 33.6 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 546 aa 29.3 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 480 aa 24.6 %
Brugia malayi Carboxylesterase family protein Acetylcholinesterase   586 aa 592 aa 28.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Echinococcus granulosus neuroligin Acetylcholinesterase   586 aa 493 aa 21.5 %
Onchocerca volvulus Acetylcholinesterase   586 aa 562 aa 25.1 %
Brugia malayi Carboxylesterase family protein acetylcholinesterase (Yt blood group) 614 aa 510 aa 26.5 %
Echinococcus multilocularis neuroligin Acetylcholinesterase   586 aa 487 aa 23.0 %
Mycobacterium ulcerans arylsulfatase AtsD arylsulfatase A 509 aa 439 aa 25.1 %
Onchocerca volvulus Putative nuclear protein Acetylcholinesterase   586 aa 551 aa 40.7 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Acetylcholinesterase   586 aa 552 aa 37.7 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Onchocerca volvulus Acetylcholinesterase   586 aa 612 aa 25.5 %
Echinococcus granulosus BC026374 protein S09 family Acetylcholinesterase   586 aa 648 aa 32.6 %
Brugia malayi Carboxylesterase family protein butyrylcholinesterase 602 aa 546 aa 30.2 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 571 aa 25.0 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Acetylcholinesterase   586 aa 602 aa 24.4 %
Loa Loa (eye worm) hypothetical protein Acetylcholinesterase   586 aa 509 aa 24.8 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma mansoni gliotactin Acetylcholinesterase   586 aa 474 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0383 0.8439 1
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0023 0.0132 0.0156
Echinococcus multilocularis neuroligin 0.0062 0.1034 0.0914
Echinococcus granulosus BC026374 protein S09 family 0.0062 0.1034 0.0914
Brugia malayi PXA domain containing protein 0.0023 0.0132 0.0163
Onchocerca volvulus 0.0286 0.6199 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0132 0.0156
Loa Loa (eye worm) RGS-3 protein 0.0023 0.0132 0.0156
Echinococcus granulosus carboxylesterase 5A 0.0368 0.8099 0.8073
Loa Loa (eye worm) hypothetical protein 0.0023 0.0132 0.0156
Echinococcus granulosus neuroligin 0.0062 0.1034 0.0914
Echinococcus multilocularis expressed protein 0.0451 1 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.6199 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0062 0.1034 0.0914
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0429 0.0302
Brugia malayi hypothetical protein 0.0062 0.1034 0.1277
Schistosoma mansoni gliotactin 0.0062 0.1034 0.1132
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0429 0.0374
Brugia malayi Carboxylesterase family protein 0.0368 0.8099 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0429 0.5
Echinococcus granulosus acetylcholinesterase 0.0368 0.8099 0.8073
Onchocerca volvulus 0.0062 0.1034 0.1171
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0349 0.0414
Entamoeba histolytica hypothetical protein 0.0023 0.0132 0.5
Brugia malayi Carboxylesterase family protein 0.0062 0.1034 0.1277
Echinococcus multilocularis para nitrobenzyl esterase 0.0062 0.1034 0.0914
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0062 0.1034 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0132 0.0156
Echinococcus granulosus lamin dm0 0.0033 0.0349 0.022
Brugia malayi hypothetical protein 0.0023 0.0132 0.0163
Mycobacterium tuberculosis Carboxylesterase LipT 0.0062 0.1034 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0349 0.0414
Brugia malayi hypothetical protein 0.0147 0.299 0.3692
Brugia malayi intermediate filament protein 0.0033 0.0349 0.0431
Entamoeba histolytica hypothetical protein 0.0023 0.0132 0.5
Brugia malayi Regulator of G protein signaling domain containing protein 0.0023 0.0132 0.0163
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0429 0.0302
Echinococcus multilocularis lamin dm0 0.0033 0.0349 0.022
Trichomonas vaginalis spcc417.12 protein, putative 0.0062 0.1034 0.1487
Loa Loa (eye worm) acetylcholinesterase 1 0.0368 0.8099 0.9597
Brugia malayi Regulator of G protein signaling domain containing protein 0.0023 0.0132 0.0163
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.5398 0.6396
Brugia malayi Carboxylesterase family protein 0.0062 0.1034 0.1277
Loa Loa (eye worm) hypothetical protein 0.0368 0.8099 0.9597
Schistosoma mansoni BC026374 protein (S09 family) 0.0062 0.1034 0.1132
Onchocerca volvulus 0.0036 0.0429 0.0137
Brugia malayi hypothetical protein 0.0023 0.0132 0.0163
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0399 0.0271
Loa Loa (eye worm) hypothetical protein 0.0062 0.1034 0.1225
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0429 0.0374
Onchocerca volvulus 0.0062 0.1034 0.1171
Brugia malayi Carboxylesterase family protein 0.0062 0.1034 0.1277
Echinococcus granulosus intermediate filament protein 0.0033 0.0349 0.022
Schistosoma mansoni lamin 0.0033 0.0349 0.0273
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0429 0.0374
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.1034 0.1132
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0023 0.0132 0.0156
Loa Loa (eye worm) carboxylesterase 0.0062 0.1034 0.1225
Echinococcus multilocularis carboxylesterase 5A 0.0368 0.8099 0.8073
Onchocerca volvulus 0.0062 0.1034 0.1171
Brugia malayi regulator of G-protein signaling rgs-7 0.0023 0.0132 0.0163
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0023 0.0132 0.0163
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.1034 0.1132
Loa Loa (eye worm) carboxylesterase 0.0368 0.8099 0.9597
Echinococcus multilocularis acetylcholinesterase 0.0368 0.8099 0.8073
Mycobacterium ulcerans carboxylesterase, LipT 0.0062 0.1034 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0062 0.1034 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0132 0.0156
Echinococcus multilocularis lamin 0.0033 0.0349 0.022
Loa Loa (eye worm) PXA domain-containing protein 0.0023 0.0132 0.0156
Loa Loa (eye worm) hypothetical protein 0.0033 0.0349 0.0414
Echinococcus granulosus acetylcholinesterase 0.0368 0.8099 0.8073
Loa Loa (eye worm) hypothetical protein 0.0062 0.1034 0.1225
Brugia malayi A-kinase anchor protein 10, precursor 0.0023 0.0132 0.0163
Loa Loa (eye worm) hypothetical protein 0.0032 0.0335 0.0397
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0062 0.1034 0.1132
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0349 0.0431
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0429 0.0302
Brugia malayi Carboxylesterase family protein 0.0062 0.1034 0.1277
Loa Loa (eye worm) carboxylesterase 0.0062 0.1034 0.1225
Loa Loa (eye worm) hypothetical protein 0.0062 0.1034 0.1225
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0368 0.8099 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.1034 0.1225
Loa Loa (eye worm) hypothetical protein 0.0036 0.0429 0.0509
Loa Loa (eye worm) hypothetical protein 0.0368 0.8099 0.9597
Echinococcus multilocularis BC026374 protein (S09 family) 0.0062 0.1034 0.0914
Schistosoma mansoni intermediate filament proteins 0.0033 0.0349 0.0273
Schistosoma mansoni lamin 0.0033 0.0349 0.0273
Entamoeba histolytica hypothetical protein 0.0023 0.0132 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.0429 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.1034 0.1225
Echinococcus multilocularis musashi 0.0033 0.0349 0.022
Brugia malayi Carboxylesterase family protein 0.0368 0.8099 1
Onchocerca volvulus 0.0062 0.1034 0.1171
Brugia malayi Pre-SET motif family protein 0.0251 0.5398 0.6665
Schistosoma mansoni acetylcholinesterase 0.0062 0.1034 0.1132
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0429 0.0374
Onchocerca volvulus 0.0062 0.1034 0.1171
Brugia malayi Pre-SET motif family protein 0.0036 0.0429 0.053
Brugia malayi regulator of G-protein signaling egl-10 0.0023 0.0132 0.0163
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0023 0.0132 0.0156
Loa Loa (eye worm) hypothetical protein 0.0062 0.1034 0.1225
Echinococcus multilocularis acetylcholinesterase 0.0368 0.8099 0.8073
Loa Loa (eye worm) hypothetical protein 0.0023 0.0132 0.0156
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0062 0.1034 0.0914
Brugia malayi PXA domain containing protein 0.0023 0.0132 0.0163
Schistosoma mansoni neuroligin 3 (S09 family) 0.0062 0.1034 0.1132
Loa Loa (eye worm) hypothetical protein 0.0023 0.0132 0.0156
Echinococcus granulosus para nitrobenzyl esterase 0.0062 0.1034 0.0914
Loa Loa (eye worm) hypothetical protein 0.0062 0.1034 0.1225
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0062 0.1034 0.1487
Echinococcus granulosus lamin 0.0033 0.0349 0.022

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
EC50 (functional) = 0.028 uM Tested for the reversion of vecuronium-induced block in chick biventer assay ChEMBL. 11858995
IC50 (binding) = 4.6 nM Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method ChEMBL. No reference
IC50 (binding) = 9.1 nM Inhibitory activity against Acetylcholinesterase ChEMBL. 8978837
IC50 (binding) = 35 nM Inhibition of Wistar rat brain AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 45 nM Inhibition of human serum AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 47.5 nM Inhibition of electric eel AChE by Ellman colorimetric assay ChEMBL. 17888667
IC50 (binding) = 87 nM In vitro inhibitory activity against acetylcholinesterase from electric eel ChEMBL. 3193422
IC50 (binding) = 0.6 uM In vitro inhibitory activity of the compound against acetylcholinesterase ChEMBL. 11858995
IC50 (binding) = 2.4 uM Inhibition of AChE (unknown origin) using ACh chloride as substrate preincubated for 15 mins before substrate addition by Ellman method ChEMBL. 24909082
IC50 (binding) = 14.2 uM Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method ChEMBL. 24681981
IC50 (binding) = 16.3 uM Inhibition of human BChE by Ellman's method ChEMBL. 25257911
IC50 (binding) = 22 uM Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method ChEMBL. 24675179
IC50 (binding) = 26.1 uM Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method ChEMBL. 24681981
IC50 (binding) = 28.3 uM Inhibition of electric eel AChE by Ellman's method ChEMBL. 25257911
IC50 (binding) = 49.1 uM Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method ChEMBL. 24675179
IC50 (binding) = 49.6 uM Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method ChEMBL. 24681070
Ki (binding) = 1 uM Tested for in vitro inhibition of acetylcholinesterase ChEMBL. No reference
Log IC50 (binding) = 7.041 Inhibition of the compound was determined acetylcholinesterase(AChE) enzyme. ChEMBL. 9435905
Potency (functional) 0.0752 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 0.3013 uM PubChem BioAssay. qHTS screen for enhancers of Arylsulfatase A (ASA1): LOPAC Validation Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.5283 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Relative potency (binding) = 70 % In vitro inhibitory activity against acetylcholinesterase from electric eel ChEMBL. 3193422

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.
 
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External resources for this compound

Bibliographic References

22 literature references were collected for this gene.

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