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Compound Detail

CHEMBL257643

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CCN(CC)c1ccc(/C=C/c2cc[n+](CCC[N+](CC)(CC)CC)cc2)cc1.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257643
Phase Preclinical
Structure Type MOL
InChI Key HLNKJDYNEWLULB-UHFFFAOYSA-L
Parent Compound CHEMBL1182640
Active Moiety CHEMBL1182640
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

395.6
MW (Da)
5.26
ALogP
1
HBA
0
HBD
7.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H41Br2N3
MW 555.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.29

Activity Summary

Ki 5 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.62 7.62 24.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.47 7.47 34.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.42 7.42 38.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.92 6.92 121.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.64 6.64 228.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 24.0 nM 7.62 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 recepto... 18042383
Muscarinic acetylcholine receptor M1 Ki = 34.0 nM 7.47 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 recepto... 18042383
Muscarinic acetylcholine receptor M2 Ki = 38.0 nM 7.42 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 recepto... 18042383
Muscarinic acetylcholine receptor M4 Ki = 121.0 nM 6.92 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M4 recepto... 18042383
Muscarinic acetylcholine receptor M5 Ki = 228.0 nM 6.64 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M5 recepto... 18042383

Literature References

PubMed DOI Target Context # Activities
18042383 10.1016/j.bmcl.2007.11.022 Muscarinic acetylcholine receptor M1 1
18042383 10.1016/j.bmcl.2007.11.022 Muscarinic acetylcholine receptor M2 1
18042383 10.1016/j.bmcl.2007.11.022 Muscarinic acetylcholine receptor M3 1
18042383 10.1016/j.bmcl.2007.11.022 Muscarinic acetylcholine receptor M4 1
18042383 10.1016/j.bmcl.2007.11.022 Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine