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Compound Detail

CHEMBL3323284

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CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323284
Phase Preclinical
Structure Type MOL
InChI Key WXPPKUFPMLKLIE-SGMQLFCJSA-L
Parent Compound CHEMBL3558233
Active Moiety CHEMBL3558233
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

697.9
MW (Da)
5.55
ALogP
6
HBA
1
HBD
96.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H55Br2N3O6
MW 857.73
Aromatic Rings 3
Heavy Atoms 51
NP-Likeness 0.46

Activity Summary

Ki 6 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.48 7.962 3.3 5
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 8.26 8.26 5.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 3.311 nM 8.48 Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed i... 25051097
Muscarinic acetylcholine receptor M5 Ki = 5.495 nM 8.26 Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 6.166 nM 8.21 Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 6.457 nM 8.19 Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-... 25051097
Muscarinic acetylcholine receptor M2 Ki = 8.913 nM 8.05 Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-... 25051097
Muscarinic acetylcholine receptor M2 Ki = 131.83 nM 6.88 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