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Compound Detail

CHEMBL197588

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O=C(O[C@H]1CN2CCC1CC2)N1CC(O)c2ccccc2C1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197588
Phase Preclinical
Structure Type MOL
InChI Key LRNNBJBAUXSVMH-ORFBVSJDSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
3.36
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.87
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 C23H26N2O3
MW 378.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.27

Activity Summary

Ki 6 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.51 7.975 3.1 2
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 7.68 7.02 21.0 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 6.32 6.035 480.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 3.1 nM 8.51 Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]p... 16220976
Muscarinic acetylcholine receptor M3 Ki = 21.0 nM 7.68 Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 usi... 16220976
Muscarinic acetylcholine receptor M1 Ki = 36.0 nM 7.44 Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]p... 16220976
Muscarinic acetylcholine receptor M3 Ki = 440.0 nM 6.36 Binding affinity for rat salivary gland muscarinic acetylcholine receptor M3 usi... 16220976
Muscarinic acetylcholine receptor M2 Ki = 480.0 nM 6.32 Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]qu... 16220976
Muscarinic acetylcholine receptor M2 Ki = 1800.0 nM 5.75 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 1

Data from ChEMBL 36 via Core Engine