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Compound Detail

CHEMBL560327

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C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL560327
Phase Preclinical
Structure Type MOL
InChI Key LLORSFIKGQRFSL-QQEZHUOCSA-M
Parent Compound CHEMBL1197131
Active Moiety CHEMBL1197131
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
2.83
ALogP
5
HBA
1
HBD
46.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22BrNO3S2
MW 444.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.29

Activity Summary

IC50 3 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 9.37 9.37 0.4 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 9.34 9.34 0.5 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 9.22 9.22 0.6 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.06 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 0.43 nM 9.37 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cel... 19653626
Muscarinic acetylcholine receptor M2 IC50 = 0.46 nM 9.34 Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cel... 19653626
Muscarinic acetylcholine receptor M3 IC50 = 0.6 nM 9.22 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 Plasma 4
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 Cavia porcellus 1
19653626 10.1021/jm900132z Mus musculus 1

Data from ChEMBL 36 via Core Engine