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Compound Detail

CHEMBL2377384

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C[N+](C)(C)CCOC(=O)C(c1ccccc1)c1ccccc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2377384
Phase Preclinical
Structure Type MOL
InChI Key ILFQGJPUOKTJFS-UHFFFAOYSA-M
Parent Compound CHEMBL560649
Active Moiety CHEMBL560649
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
3.07
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24BrNO2
MW 378.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.01

Activity Summary

Ki 6 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.07 6.83 85.7 2
Unchecked
CHEMBL612545
 Ki 6.59 6.59 254.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.46 6.46 348.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.42 6.42 384.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.17 6.17 676.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 85.7 nM 7.07 Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expre... 23523385
Unchecked Ki = 254.0 nM 6.59 Displacement of [3H] N-methylscopolamine from muscarinic M2 receptor in guinea p... 23523385
Muscarinic acetylcholine receptor M1 Ki = 254.0 nM 6.59 Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor after... 23523385
Muscarinic acetylcholine receptor M2 Ki = 348.0 nM 6.46 Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expre... 23523385
Muscarinic acetylcholine receptor M3 Ki = 384.0 nM 6.42 Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expre... 23523385
Muscarinic acetylcholine receptor M4 Ki = 676.0 nM 6.17 Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expre... 23523385

Literature References

PubMed DOI Target Context # Activities
23523385 10.1016/j.bmc.2013.01.072 Unchecked 2
23523385 10.1016/j.bmc.2013.01.072 Muscarinic acetylcholine receptor M1 and M3 2
23523385 10.1016/j.bmc.2013.01.072 Muscarinic acetylcholine receptor M1 2
23523385 10.1016/j.bmc.2013.01.072 Muscarinic acetylcholine receptor M4 1
23523385 10.1016/j.bmc.2013.01.072 Muscarinic acetylcholine receptor M3 1
23523385 10.1016/j.bmc.2013.01.072 Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine