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Compound Detail

CHEMBL3323288

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

Basic Information

ChEMBL ID CHEMBL3323288
Phase Preclinical
Structure Type MOL
InChI Key YFMZADLVFZBXCN-UHFFFAOYSA-L
Parent Compound CHEMBL3558240
Active Moiety CHEMBL3558240
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

325.5
MW (Da)
2.08
ALogP
3
HBA
0
HBD
30.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H35Br2N3O2
MW 485.31
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.26

Activity Summary

Ki 6 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.21 6.778 61.7 5
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 61.66 nM 7.21 Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 64.57 nM 7.19 Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 91.2 nM 7.04 Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-... 25051097
Muscarinic acetylcholine receptor M2 Ki = 275.42 nM 6.56 Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-... 25051097
Muscarinic acetylcholine receptor M2 Ki = 1288.25 nM 5.89 Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-... 25051097
Muscarinic acetylcholine receptor M5 Ki = 3981.07 nM 5.4 Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed i... 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