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Compound Detail

CHEMBL242345

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COc1ccccc1CNCCCCCCN1CCC(CCC2CCN(CCCCCCNCc3ccccc3OC)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242345
Phase Preclinical
Structure Type MOL
InChI Key JCBGAEQLPPOPDK-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

635.0
MW (Da)
7.91
ALogP
6
HBA
2
HBD
49.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H66N4O2
MW 634.99
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness -0.39

Activity Summary

Ki 5 meas. best 8.22
IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.22 8.22 6.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.7 7.7 19.9 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.39 7.39 40.7 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.77 6.77 169.8 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.67 6.67 213.8 1
Acetylcholinesterase
CHEMBL220
 IC50 5.89 5.89 1288.2 1
Cholinesterase
CHEMBL1914
 IC50 4.98 4.98 10471.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 6.026 nM 8.22 Displacement of [3H] N-methyl-scopolamine chloride from human muscarinic recepto... 17276075
Muscarinic acetylcholine receptor M1 Ki = 19.95 nM 7.7 Displacement of [3H] N-methyl-scopolamine chloride from human muscarinic recepto... 17276075
Muscarinic acetylcholine receptor M4 Ki = 40.74 nM 7.39 Displacement of [3H] N-methyl-scopolamine chloride from human muscarinic recepto... 17276075
Muscarinic acetylcholine receptor M5 Ki = 169.82 nM 6.77 Displacement of [3H] N-methyl-scopolamine chloride from human muscarinic recepto... 17276075
Muscarinic acetylcholine receptor M3 Ki = 213.8 nM 6.67 Displacement of [3H] N-methyl-scopolamine chloride from human muscarinic recepto... 17276075
Acetylcholinesterase IC50 = 1288.25 nM 5.89 Inhibition of human erythrocyte recombinant AchE after 20 mins 17276075
Cholinesterase IC50 = 10471.29 nM 4.98 Inhibition of human serum recombinant BChE after 20 mins 17276075

Literature References

PubMed DOI Target Context # Activities
17276075 10.1016/j.bmc.2007.01.022 Mus musculus 24
17276075 10.1016/j.bmc.2007.01.022 Muscarinic acetylcholine receptor M2 2
17276075 10.1016/j.bmc.2007.01.022 Muscarinic acetylcholine receptor M3 2
17276075 10.1016/j.bmc.2007.01.022 Muscarinic acetylcholine receptor M4 2
17276075 10.1016/j.bmc.2007.01.022 Muscarinic acetylcholine receptor M1 1
17276075 10.1016/j.bmc.2007.01.022 Cholinesterase 1
17276075 10.1016/j.bmc.2007.01.022 Acetylcholinesterase 1
17276075 10.1016/j.bmc.2007.01.022 Muscarinic acetylcholine receptor M5 1
17276075 10.1016/j.bmc.2007.01.022 Unchecked 1

Data from ChEMBL 36 via Core Engine