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Compound Detail

CHEMBL3084658

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C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084658
Phase Preclinical
Structure Type MOL
InChI Key NULNJXKOSLKYAG-UXDPJVGCSA-M
Parent Compound CHEMBL3140110
Active Moiety CHEMBL3140110
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

336.5
MW (Da)
4.33
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30BrNO
MW 416.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.26

Activity Summary

Kd 4 meas. best 9.6
Ki 3 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Kd 9.6 9.6 0.3 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 9.3 9.3 0.5 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Kd 9.3 9.3 0.5 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.8 8.8 1.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.5 8.5 3.2 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Kd = 0.2512 nM 9.6 Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO... 19616944
Muscarinic acetylcholine receptor M2 Kd = 0.5012 nM 9.3 Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO... 19616944
Muscarinic acetylcholine receptor M3 Kd = 0.5012 nM 9.3 Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO... 19616944
Muscarinic acetylcholine receptor M3 Kd = 0.5012 nM 9.3 Antagonist activity against human M3 receptor expressed in CHO cells assessed as... 19630384
Muscarinic acetylcholine receptor M1 Ki = 1.585 nM 8.8 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 recepto... 19616944
Muscarinic acetylcholine receptor M3 Ki = 3.162 nM 8.5 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 recepto... 19616944
Muscarinic acetylcholine receptor M2 Ki = 3.981 nM 8.4 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 recepto... 19616944

Literature References

PubMed DOI Target Context # Activities
19616944 10.1016/j.bmcl.2009.07.006 Muscarinic acetylcholine receptor M1 4
19616944 10.1016/j.bmcl.2009.07.006 Muscarinic acetylcholine receptor M2 4
19616944 10.1016/j.bmcl.2009.07.006 Muscarinic acetylcholine receptor M3 4
19630384 10.1021/jm900736e Muscarinic acetylcholine receptor M3 2
19630384 10.1021/jm900736e Mus musculus 2
19616944 10.1016/j.bmcl.2009.07.006 Mus musculus 1

Data from ChEMBL 36 via Core Engine