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Compound Detail

CHEMBL1197209

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O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1197209
Phase Preclinical
Structure Type MOL
InChI Key WXIPHGJGJFDRNH-AUSLDBMVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
4.30
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30NO3+
MW 440.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.54

Activity Summary

IC50 1 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 8.12 8.12 7.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 IC50 = 7.6 nM 8.12 [3H]-NMS Binding Assay: The binding of [3H]-NMS to human muscarinic receptors wa... -

Data from ChEMBL 36 via Core Engine