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Compound Detail

CHEMBL165439

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COc1ccc(S(=O)(=O)c2ccc(CN3CCN(C4CCCCC4)C[C@H]3C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL165439
Phase Preclinical
Structure Type MOL
InChI Key VFKYCWCBFFUIIU-HXUWFJFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
4.37
ALogP
5
HBA
0
HBD
49.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N2O3S
MW 442.63
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.02

Activity Summary

Ki 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.52 9.52 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.3 nM 9.52 Binding affinity against human cloned Muscarinic acetylcholine receptor M2. 11859004

Literature References

PubMed DOI Target Context # Activities
11859004 10.1016/s0960-894x(02)00023-9 Muscarinic acetylcholine receptor M2 1
11859004 10.1016/s0960-894x(02)00023-9 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine