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Compound Detail

CHEMBL1669479

AMBENONIUM DICHLORIDE
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C[N+](C)(CCNC(=O)C(=O)NCC[N+](C)(C)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669479
Name AMBENONIUM DICHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key PJULDAJZAGFSGT-UHFFFAOYSA-N
Parent Compound CHEMBL1739462
Active Moiety CHEMBL1739462
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
3.08
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34Cl4N4O2
MW 552.37
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.52

Activity Summary

IC50 6 meas. best 9.15
Ki 6 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 9.15 9.15 0.7 3
Acetylcholinesterase
CHEMBL220
 Ki 8.3 8.26 5.0 6
Cholinesterase
CHEMBL1914
 IC50 5.17 5.1667 6800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 0.7 nM 9.15 Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis 21236521
Acetylcholinesterase IC50 = 0.7 nM 9.15 Inhibition of human erythrocyte recombinant AChE by modified Ellman's method 21397501
Acetylcholinesterase IC50 = 0.7 nM 9.15 Inhibition of human recombinant AChE after 5 mins by Ellman's method 24220173
Acetylcholinesterase Ki = 5.0 nM 8.3 Dissociation constant for enzyme-inhibitor complex of human recombinant AChE by ... 21236521
Acetylcholinesterase Ki = 5.0 nM 8.3 Inhibition of human erythrocytes recombinant AChE assessed as dissociation const... 21397501
Acetylcholinesterase Ki = 5.0 nM 8.3 Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis 24220173
Acetylcholinesterase Ki = 6.0 nM 8.22 Dissociation constant for enzyme-inhibitor-substrate complex of human recombinan... 21236521
Acetylcholinesterase Ki = 6.0 nM 8.22 Inhibition of human erythrocytes recombinant AChE assessed as dissociation const... 21397501
Acetylcholinesterase Ki = 6.0 nM 8.22 Non competitive inhibition of human recombinant AChE using ATChCl as substrate b... 24220173
Cholinesterase IC50 = 6820.0 nM 5.17 Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis 21236521
Cholinesterase IC50 = 6800.0 nM 5.17 Inhibition of human plasmatic BChE after 5 mins by Ellman's method 24220173
Cholinesterase IC50 = 7000.0 nM 5.16 Inhibition of human plasmatic BChE by modified Ellman's method 21397501

Literature References

PubMed DOI Target Context # Activities
21236521 10.1016/j.ejmech.2010.12.011 Acetylcholinesterase 3
21397501 10.1016/j.bmcl.2011.02.047 Acetylcholinesterase 3
24220173 10.1016/j.bmcl.2013.10.043 Acetylcholinesterase 3
21236521 10.1016/j.ejmech.2010.12.011 Cholinesterase 1
21236521 10.1016/j.ejmech.2010.12.011 Cholinesterases; ACHE & BCHE 1
21397501 10.1016/j.bmcl.2011.02.047 Cholinesterase 1
21397501 10.1016/j.bmcl.2011.02.047 Cholinesterases; ACHE & BCHE 1
24220173 10.1016/j.bmcl.2013.10.043 Cholinesterases; ACHE & BCHE 1
24220173 10.1016/j.bmcl.2013.10.043 Cholinesterase 1

Data from ChEMBL 36 via Core Engine