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Compound Detail

CHEMBL4060823

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C[N+](C)(C)CCc1ccc2c(c1)OCC2.O=C[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060823
Phase Preclinical
Structure Type MOL
InChI Key TUUQWYATKPCDKK-UHFFFAOYSA-M
Parent Compound CHEMBL4116342
Active Moiety CHEMBL4116342
4
Targets
22
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

206.3
MW (Da)
1.87
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21NO3
MW 251.33
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.74

Activity Summary

EC50 12 meas. best 6.62
Ki 10 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 6.62 5.37 239.9 9
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.7 5.4267 2000.0 3
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 5.43 5.43 3700.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 5.32 5.32 4786.3 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.2 5.14 6300.0 3
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.19 5.1767 6400.0 3
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 5.01 5.01 9700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 EC50 = 240.0 nM 6.62 Agonist activity at recombinant human muscarinic M2 receptor expressed in CHO ce... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 239.88 nM 6.62 Agonist activity at recombinant human muscarinic M2 receptor expressed in CHO ce... 29094937
Muscarinic acetylcholine receptor M2 Ki = 2000.0 nM 5.7 Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M2 re... 29094937
Muscarinic acetylcholine receptor M2 Ki = 2041.74 nM 5.69 Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M2 re... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 3300.0 nM 5.48 Agonist activity at Gi/o protein-coupled recombinant human muscarinic M2 recepto... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 3311.31 nM 5.48 Agonist activity at Gi/o protein-coupled recombinant human muscarinic M2 recepto... 29094937
Muscarinic acetylcholine receptor M3 EC50 = 3700.0 nM 5.43 Agonist activity at Gq/11 coupled recombinant human muscarinic M3 AChR expressed... 29094937
Muscarinic acetylcholine receptor M1 EC50 = 4786.3 nM 5.32 Agonist activity at Gq/11 coupled recombinant human muscarinic M1 AChR expressed... 29094937
Muscarinic acetylcholine receptor M1 EC50 = 4800.0 nM 5.32 Agonist activity at Gq/11 coupled recombinant human muscarinic M1 AChR expressed... 29094937
Muscarinic acetylcholine receptor M3 Ki = 6300.0 nM 5.2 Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarin... 29094937
Muscarinic acetylcholine receptor M1 Ki = 6400.0 nM 5.19 Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarin... 29094937
Muscarinic acetylcholine receptor M1 Ki = 6800.0 nM 5.17 Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M1 re... 29094937
Muscarinic acetylcholine receptor M1 Ki = 6760.83 nM 5.17 Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M1 re... 29094937
Muscarinic acetylcholine receptor M3 Ki = 7762.47 nM 5.11 Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M3 re... 29094937
Muscarinic acetylcholine receptor M3 Ki = 7800.0 nM 5.11 Displacement of [3H]N-methyl-scopolamine from human recombinant muscarinic M3 re... 29094937
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 9700.0 nM 5.01 Displacement of [3H]cytisine from alpha4beta2 nAChR expressed in human recombina... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 11000.0 nM 4.96 Agonist activity at recombinant human muscarinic M2 receptor expressed in HEK293... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 10964.78 nM 4.96 Agonist activity at recombinant human muscarinic M2 receptor expressed in HEK293... 29094937
Muscarinic acetylcholine receptor M2 Ki = 13000.0 nM 4.89 Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarin... 29094937
Muscarinic acetylcholine receptor M2 EC50 = 17000.0 nM 4.77 Agonist activity at recombinant human muscarinic M2 receptor expressed in HEK293... 29094937

Literature References

PubMed DOI Target Context # Activities
29094937 10.1021/acs.jmedchem.7b01113 Muscarinic acetylcholine receptor M2 18
29094937 10.1021/acs.jmedchem.7b01113 Muscarinic acetylcholine receptor M1 7
29094937 10.1021/acs.jmedchem.7b01113 Muscarinic acetylcholine receptor M3 7
29094937 10.1021/acs.jmedchem.7b01113 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine