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Compound Detail

CHEMBL2103803

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

Basic Information

ChEMBL ID CHEMBL2103803
Phase Preclinical
Structure Type MOL
InChI Key CWRNUVNMUYSOFQ-XITXYIRHSA-M
Parent Compound CHEMBL2110584
Active Moiety CHEMBL2110584
3
Targets
11
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

345.5
MW (Da)
4.90
ALogP
1
HBA
0
HBD
23.8
PSA (Ų)
0.72
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 C24H29BrN2
MW 425.41
Aromatic Rings 2
Heavy Atoms 26

Activity Summary

Ki 6 meas. best 10.3
Kd 5 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Kd 10.7 10.4667 0.0 3
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 10.3 10.3 0.1 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 10.3 10.3 0.1 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 10.22 10.21 0.1 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.8 9.785 0.2 2

Pharmacokinetic Data

Parameter Value Units Species
CL 74.0 mL.min-1.kg-1 Rattus norvegicus
F - % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Kd = 0.01995 nM 10.7 Antagonist activity against human cloned muscarinic M3 receptor expressed in CHO... 19616944
Muscarinic acetylcholine receptor M3 Kd = 0.01995 nM 10.7 Antagonist activity against human M3 receptor expressed in CHO cells assessed as... 19630384
Muscarinic acetylcholine receptor M2 Kd = 0.05012 nM 10.3 Antagonist activity against human cloned muscarinic M2 receptor expressed in CHO... 19616944
Muscarinic acetylcholine receptor M1 Ki = 0.05012 nM 10.3 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M1 recepto... 19616944
Muscarinic acetylcholine receptor M1 Ki = 0.05 nM 10.3 Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expre... 19630384
Muscarinic acetylcholine receptor M3 Ki = 0.06 nM 10.22 Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expre... 19630384
Muscarinic acetylcholine receptor M3 Ki = 0.0631 nM 10.2 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M3 recepto... 19616944
Muscarinic acetylcholine receptor M3 Kd = 0.1 nM 10.0 Antagonist activity at human muscarinic M3 receptor in human bronchus assessed a... 19630384
Muscarinic acetylcholine receptor M2 Ki = 0.1585 nM 9.8 Displacement of [3H]N-methyl Scopolamine from human cloned muscarinic M2 recepto... 19616944
Muscarinic acetylcholine receptor M2 Ki = 0.17 nM 9.77 Displacement of [3H]N-methyl Scopolamine from human muscarinic M2 receptor expre... 19630384

Literature References

PubMed DOI Target Context # Activities
19630384 10.1021/jm900736e Muscarinic acetylcholine receptor M3 5
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
19616944 10.1016/j.bmcl.2009.07.006 Mus musculus 4
19630384 10.1021/jm900736e Mus musculus 3
19630384 10.1021/jm900736e Rattus norvegicus 2
19630384 10.1021/jm900736e Muscarinic acetylcholine receptor M1 1
19630384 10.1021/jm900736e Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine