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Compound Detail

CHEMBL418446

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CC(=C1CCN(C2CCN(C(=O)c3cccc(C)c3N)CC2)CC1)c1ccc([S+]([O-])C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418446
Phase Preclinical
Structure Type MOL
InChI Key XJRLOGFGFIUPDO-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

493.7
MW (Da)
5.27
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39N3O2S
MW 493.72
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.62

Activity Summary

Ki 4 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.05 8.55 0.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.89 nM 9.05 Binding affinity against cloned human muscarinic acetylcholine receptor M2. 15026073
Muscarinic acetylcholine receptor M2 Ki = 0.89 nM 9.05 Binding affinity for human Muscarinic acetylcholine receptor M2 12459007
Muscarinic acetylcholine receptor M2 Ki = 6.6 nM 8.18 Binding affinity for human Muscarinic acetylcholine receptor M2 12459007
Muscarinic acetylcholine receptor M2 Ki = 12.0 nM 7.92 Binding affinity for human Muscarinic acetylcholine receptor M2 12459007

Literature References

PubMed DOI Target Context # Activities
12459007 10.1021/jm0255163 Muscarinic acetylcholine receptor M2 3
12459007 10.1021/jm0255163 No relevant target 3
12459007 10.1021/jm0255163 Muscarinic acetylcholine receptors; M1 & M2 3
12459007 10.1021/jm0255163 Muscarinic acetylcholine receptors; M2 & M3 2
12459007 10.1021/jm0255163 Muscarinic acetylcholine receptor M2 and M4 2
12459007 10.1021/jm0255163 Muscarinic acetylcholine receptor M2 and M5 2
12459007 10.1021/jm0255163 Rattus norvegicus 2
15026073 10.1016/j.bmcl.2004.01.033 Muscarinic acetylcholine receptor M2 1
15026073 10.1016/j.bmcl.2004.01.033 Muscarinic acetylcholine receptors; M1 & M2 1
15026073 10.1016/j.bmcl.2004.01.033 Muscarinic acetylcholine receptors; M2 & M3 1
15026073 10.1016/j.bmcl.2004.01.033 Muscarinic acetylcholine receptor M2 and M4 1
15026073 10.1016/j.bmcl.2004.01.033 Muscarinic acetylcholine receptor M2 and M5 1
12459007 10.1021/jm0255163 Homo sapiens 1

Data from ChEMBL 36 via Core Engine