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Compound Detail

CHEMBL3323279

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C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323279
Phase Preclinical
Structure Type MOL
InChI Key ICRSQYVYVJRSAL-IKWJTQSMSA-L
Parent Compound CHEMBL3558230
Active Moiety CHEMBL3558230
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
3.71
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H44Br2N2O3
MW 592.46
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 0.87

Activity Summary

Ki 6 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.79 7.468 16.2 5
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.06 7.06 87.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 16.22 nM 7.79 Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 18.2 nM 7.74 Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 18.62 nM 7.73 Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-... 25051097
Muscarinic acetylcholine receptor M2 Ki = 54.95 nM 7.26 Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-... 25051097
Muscarinic acetylcholine receptor M5 Ki = 87.1 nM 7.06 Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 151.36 nM 6.82 Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-... 25051097

Literature References

PubMed DOI Target Context # Activities
25051097 10.1021/jm500790x Muscarinic acetylcholine receptor M2 5
25051097 10.1021/jm500790x Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine