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Compound Detail

CHEMBL343236

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c1ccc2c(c1)CC(C1CN3CCC1CC3)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343236
Phase Preclinical
Structure Type MOL
InChI Key BFKVAWMWDMHLEZ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

229.3
MW (Da)
2.33
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19NO
MW 229.32
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.89

Activity Summary

Ki 8 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.23 6.795 59.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.8 6.31 160.0 2
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Ki 6.47 6.035 340.0 2
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 6.39 5.845 410.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 59.0 nM 7.23 Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacem... 7853341
Muscarinic acetylcholine receptor M2 Ki = 160.0 nM 6.8 Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacem... 7853341
Muscarinic acetylcholine receptor M3 Ki = 340.0 nM 6.47 Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacem... 7853341
Muscarinic acetylcholine receptor Ki = 410.0 nM 6.39 Binding affinity for muscarinic acetylcholine receptor by measuring displacement... 7853341
Muscarinic acetylcholine receptor M1 Ki = 440.0 nM 6.36 Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacem... 7853341
Muscarinic acetylcholine receptor M2 Ki = 1500.0 nM 5.82 Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacem... 7853341
Muscarinic acetylcholine receptor M3 Ki = 2500.0 nM 5.6 Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacem... 7853341
Muscarinic acetylcholine receptor Ki = 5000.0 nM 5.3 Binding affinity for muscarinic acetylcholine receptor by measuring displacement... 7853341

Literature References

PubMed DOI Target Context # Activities
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor 4
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M1 2
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M2 2
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M3 2

Data from ChEMBL 36 via Core Engine