Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL556222

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@@](O)(c1ccccc1)c1cccs1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL556222
Phase Preclinical
Structure Type MOL
InChI Key WVSLILWGBHCSMD-SVUMUAINSA-M
Parent Compound CHEMBL1196247
Active Moiety CHEMBL1196247
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.61
ALogP
5
HBA
1
HBD
55.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32BrNO4S
MW 558.54
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.15

Activity Summary

IC50 3 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 9.8 9.8 0.2 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 9.77 9.77 0.2 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 9.6 9.6 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 0.16 nM 9.8 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cel... 19653626
Muscarinic acetylcholine receptor M2 IC50 = 0.17 nM 9.77 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cel... 19653626
Muscarinic acetylcholine receptor M3 IC50 = 0.25 nM 9.6 Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cel... 19653626

Literature References

PubMed DOI Target Context # Activities
19653626 10.1021/jm900132z Muscarinic acetylcholine receptor M1 1
19653626 10.1021/jm900132z Muscarinic acetylcholine receptor M2 1
19653626 10.1021/jm900132z Muscarinic acetylcholine receptor M3 1
19653626 10.1021/jm900132z Mus musculus 1

Data from ChEMBL 36 via Core Engine