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Compound Detail

CHEMBL198065

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O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198065
Phase Preclinical
Structure Type MOL
InChI Key QVJDPQPQRZODAN-WCSIJFPASA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
4.06
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.81
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 C24H28N2O2
MW 376.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.23

Activity Summary

Ki 5 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.41 8.115 3.9 2
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 7.6 7.2 25.0 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 7.12 7.12 76.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 3.9 nM 8.41 Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]p... 16220976
Muscarinic acetylcholine receptor M1 Ki = 15.0 nM 7.82 Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]p... 16220976
Muscarinic acetylcholine receptor M3 Ki = 25.0 nM 7.6 Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 usi... 16220976
Muscarinic acetylcholine receptor M2 Ki = 76.0 nM 7.12 Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]qu... 16220976
Muscarinic acetylcholine receptor M3 Ki = 160.0 nM 6.8 Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 usi... 16220976

Literature References

PubMed DOI Target Context # Activities
16220976 10.1021/jm050099q Muscarinic acetylcholine receptor M1 2
16220976 10.1021/jm050099q Muscarinic acetylcholine receptor M2 2
16220976 10.1021/jm050099q Muscarinic acetylcholine receptor M3 2
16220976 10.1021/jm050099q Muscarinic receptor M2 and M3 2

Data from ChEMBL 36 via Core Engine