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Compound Detail

CHEMBL47650

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O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(CF)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47650
Phase Preclinical
Structure Type MOL
InChI Key WYNSCFORRAXQPA-IAXKEJLGSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.03
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24FNO3
MW 369.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.06

Activity Summary

Ki 6 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 9.89 9.185 0.1 2
Muscarinic acetylcholine receptor M1
CHEMBL2672
 Ki 9.05 8.655 0.9 2
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Ki 7.41 7.095 38.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.13 nM 9.89 In vitro binding affinity against rat heart membrane using [3H]-AF-DX-384 7752195
Muscarinic acetylcholine receptor M1 Ki = 0.89 nM 9.05 In vitro binding affinity against bovine striatal membrane using [3H]pirenzepine 7752195
Muscarinic acetylcholine receptor M2 Ki = 3.3 nM 8.48 In vitro binding affinity against rat heart membrane using [3H]-AF-DX-384 7752195
Muscarinic acetylcholine receptor M1 Ki = 5.5 nM 8.26 In vitro binding affinity against bovine striatal membrane using [3H]pirenzepine 7752195
Muscarinic acetylcholine receptor M3 Ki = 38.6 nM 7.41 In vitro binding affinity against guinea pig ileum using [3H]N-methylscopolamine 7752195
Muscarinic acetylcholine receptor M3 Ki = 168.0 nM 6.78 In vitro binding affinity against guinea pig ileum using [3H]N-methylscopolamine 7752195

Literature References

PubMed DOI Target Context # Activities
7752195 10.1021/jm00010a016 Muscarinic acetylcholine receptor M1 2
7752195 10.1021/jm00010a016 Muscarinic acetylcholine receptor M2 2
7752195 10.1021/jm00010a016 Muscarinic acetylcholine receptor M3 2

Data from ChEMBL 36 via Core Engine