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Compound Detail

CHEMBL54126

NEOSTIGMINE BROMIDE
🧪 Phase II
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🧪 Phase II
CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54126
Name NEOSTIGMINE BROMIDE
Phase Phase II
Structure Type MOL
InChI Key LULNWZDBKTWDGK-UHFFFAOYSA-M
Therapeutic ✓ Yes
Parent Compound CHEMBL278020
Active Moiety CHEMBL278020

Known Names

Bromure de neostigmine Bromuro de neostigmina Kirkstigmine bromide Neo proserine Neoproserine Neostigmine bromide Neostigmini bromidum NSC-757233 Syntostigmin bromide Vagostigmin
8
Targets
27
Activities
3
Assay Types
5
PK Parameters
20
Publications
10
Known Names

Molecular Properties

223.3
MW (Da)
1.94
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -stigmine

Extended Properties

Molecular Formula C12H19BrN2O2
MW 303.20
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.26

Activity Summary

IC50 24 meas. best 10.37
EC50 2 meas. best 7.55
Ki 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 10.37 7.5436 0.0 11
Cavia porcellus
CHEMBL369
 IC50 7.55 7.55 28.0 1
Gallus gallus
CHEMBL613109
 EC50 7.55 7.55 28.0 1
Acetylcholinesterase
CHEMBL3199
 IC50 7.46 6.3567 35.0 6
Acetylcholinesterase
CHEMBL4078
 IC50 7.32 7.24 47.5 4
Cholinesterase
CHEMBL5763
 IC50 7.16 7.16 70.0 1
Cholinesterase
CHEMBL1914
 IC50 6.1 6.1 800.0 1
Mus musculus
CHEMBL375
 EC50 6.05 6.05 900.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 6.0 6.0 1000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.8 mL.min-1.kg-1 Homo sapiens
CL 9.2 mL.min-1.kg-1 Homo sapiens
CL 9.2 mL.min-1.kg-1 Homo sapiens
MRT 1.3 hr Homo sapiens
T1/2 1.3 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 0.043 nM 10.37 Inhibition of human acetylcholine esterase 20875743
Acetylcholinesterase IC50 = 2.0 nM 8.7 In vitro inhibitory activity against human recombinant AChE 11755352
Acetylcholinesterase IC50 = 22.0 nM 7.66 Inhibition of guinea pig acetylcholinesterase 8496937
Gallus gallus EC50 = 28.0 nM 7.55 Tested for the reversion of vecuronium-induced block in chick biventer assay 11858995
Cavia porcellus IC50 = 28.0 nM 7.55 In vitro potency in reversing vecuronium-induced block in guinea pig hemidiaphra... 11755352
Acetylcholinesterase IC50 = 31.0 nM 7.51 Inhibition of human acetylcholinesterase 18588282
Acetylcholinesterase IC50 = 35.0 nM 7.46 Inhibition of Wistar rat brain AChE by Ellman colorimetric assay 17888667
Acetylcholinesterase IC50 = 40.0 nM 7.4 Inhibition of Wistar rat brain homogenate AChE by Ellman's assay 19493592
Acetylcholinesterase IC50 = 41.0 nM 7.39 Inhibition of human serum AChE by Ellman's assay 19493592
Acetylcholinesterase IC50 = 45.0 nM 7.35 Inhibition of human serum AChE by Ellman colorimetric assay 17888667
Acetylcholinesterase IC50 = 47.5 nM 7.32 Inhibition of electric eel AChE by Ellman colorimetric assay 17888667
Acetylcholinesterase IC50 = 50.0 nM 7.3 Inhibition of electric eel AChE using acetylcholine iodide as substrate after 10... 23376249
Acetylcholinesterase IC50 = 53.0 nM 7.28 Inhibition of electric eel AChE by Ellman's method 19493592
Cholinesterase IC50 = 70.0 nM 7.16 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate aft... 23376249
Acetylcholinesterase IC50 = 70.0 nM 7.16 Inhibition of AChE in rat brain Hippocampus 34146704
Acetylcholinesterase IC50 = 87.0 nM 7.06 In vitro inhibitory activity against acetylcholinesterase from electric eel 3193422
Acetylcholinesterase IC50 = 91.0 nM 7.04 Inhibitory activity against Acetylcholinesterase 8978837
Acetylcholinesterase IC50 = 90.99 nM 7.04 Inhibition acetylcholinesterase (AChE) enzyme. 9435905
Acetylcholinesterase IC50 = 100.0 nM 7.0 Inhibition of human erythrocyte AChE after 5 mins by Ellman's method 20138518
Acetylcholinesterase IC50 = 200.0 nM 6.7 DRUGMATRIX: Acetylcholinesterase enzyme inhibition (substrate: acetylthiocholine... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 408
20070106 10.1021/jm901371v Homo sapiens 8
11602674 - ATP-dependent translocase ABCB1 8
11755352 10.1016/s0960-894x(01)00703-x Felis catus 6
18426954 10.1124/dmd.108.020479 ADMET 4
34146704 10.1016/j.bmcl.2021.128206 Acetylcholinesterase 4
20014752 10.1021/tx900326k Hepatotoxicity 3
19493592 10.1016/j.ejmech.2009.04.042 Acetylcholinesterase 3
17888667 10.1016/j.bmc.2007.07.014 Acetylcholinesterase 3
11960492 10.1021/jm011107f Cavia porcellus 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
3193422 10.1021/jm00120a008 Acetylcholinesterase 2
34146704 10.1016/j.bmcl.2021.128206 HaCaT 2
22931300 10.1021/tx300075j Cytochrome P450 3A4 2
11960492 10.1021/jm011107f Mus musculus 2
22931300 10.1021/tx300075j Liver microsomes 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.1016/0960-894X(95)00179-W Acetylcholinesterase 1
11858995 10.1016/s0960-894x(02)00017-3 Gallus gallus 1
11755352 10.1016/s0960-894x(01)00703-x Cavia porcellus 1

Data from ChEMBL 36 via Core Engine