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Compound Detail

CHEMBL551327

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O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1ccsc1)c1ccsc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551327
Phase Preclinical
Structure Type MOL
InChI Key ODLGHDZATGHICB-MSZWFKHVSA-M
Parent Compound CHEMBL1194321
Active Moiety CHEMBL1194321
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

484.7
MW (Da)
4.67
ALogP
6
HBA
1
HBD
55.8
PSA (Ų)
0.27
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 C26H30BrNO4S2
MW 564.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.16

Activity Summary

IC50 3 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 9.74 9.74 0.2 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 9.64 9.64 0.2 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 9.62 9.62 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 IC50 = 0.18 nM 9.74 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cel... 19653626
Muscarinic acetylcholine receptor M1 IC50 = 0.23 nM 9.64 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cel... 19653626
Muscarinic acetylcholine receptor M3 IC50 = 0.24 nM 9.62 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