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Compound Detail

CHEMBL3323286

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C[N+](C)(C)CC#CCOC1=NOCC1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323286
Phase Preclinical
Structure Type MOL
InChI Key OMZJEBASGVBPDJ-UHFFFAOYSA-M
Parent Compound CHEMBL3121473
Active Moiety CHEMBL3121473
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

197.3
MW (Da)
0.45
ALogP
3
HBA
0
HBD
30.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H17BrN2O2
MW 277.16
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness -0.01

Activity Summary

Ki 6 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.66 7.982 2.2 5
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.92 6.92 120.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 2.188 nM 8.66 Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 2.512 nM 8.6 Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 8.71 nM 8.06 Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-... 25051097
Muscarinic acetylcholine receptor M2 Ki = 10.0 nM 8.0 Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-... 25051097
Muscarinic acetylcholine receptor M5 Ki = 120.23 nM 6.92 Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 257.04 nM 6.59 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