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Compound Detail

CHEMBL371293

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O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2C1c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371293
Phase Preclinical
Structure Type MOL
InChI Key GVMGFZJINUTVNQ-LROBGIAVSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
3.93
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O2S
MW 368.50
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.54

Activity Summary

Ki 6 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.74 8.68 1.8 2
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 8.44 8.095 3.6 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 7.89 7.46 13.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 1.8 nM 8.74 Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]p... 16220976
Muscarinic acetylcholine receptor M1 Ki = 2.4 nM 8.62 Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]p... 16220976
Muscarinic acetylcholine receptor M3 Ki = 3.6 nM 8.44 Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 usi... 16220976
Muscarinic acetylcholine receptor M2 Ki = 13.0 nM 7.89 Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]qu... 16220976
Muscarinic acetylcholine receptor M3 Ki = 18.0 nM 7.75 Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 usi... 16220976
Muscarinic acetylcholine receptor M2 Ki = 93.0 nM 7.03 Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]qu... 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